Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:42:27 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: ./Li2Ca.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 110 29 4592 4592 647 Max 111 111 30 4595 4595 652 Sum 3985 3985 1069 165375 165375 23409 bravais-lattice index = 14 lattice parameter (alat) = 11.8337 a.u. unit-cell volume = 1171.7888 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.833724 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 242 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0138889 -0.0080188 0.0113402), wk = 0.0041322 k( 3) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0041322 k( 4) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0041322 k( 5) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0041322 k( 6) = ( 0.0694444 -0.0400938 0.0567011), wk = 0.0041322 k( 7) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0041322 k( 8) = ( 0.0972222 -0.0561313 0.0793816), wk = 0.0041322 k( 9) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0041322 k( 10) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0041322 k( 11) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0041322 k( 12) = ( 0.1527778 -0.0882063 0.1247425), wk = 0.0041322 k( 13) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0041322 k( 14) = ( 0.1805556 -0.1042438 0.1474230), wk = 0.0041322 k( 15) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0041322 k( 16) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0041322 k( 17) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0041322 k( 18) = ( 0.2361111 -0.1363188 0.1927839), wk = 0.0041322 k( 19) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0041322 k( 20) = ( 0.2638889 -0.1523563 0.2154644), wk = 0.0041322 k( 21) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0041322 k( 22) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0041322 k( 23) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0041322 k( 24) = ( 0.3194444 -0.1844313 0.2608253), wk = 0.0041322 k( 25) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0041322 k( 26) = ( 0.3472222 -0.2004688 0.2835058), wk = 0.0041322 k( 27) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0041322 k( 28) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0041322 k( 29) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0041322 k( 30) = ( 0.4027778 -0.2325439 0.3288667), wk = 0.0041322 k( 31) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0041322 k( 32) = ( 0.4305556 -0.2485814 0.3515471), wk = 0.0041322 k( 33) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0041322 k( 34) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0041322 k( 35) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0041322 k( 36) = ( 0.4861111 -0.2806564 0.3969081), wk = 0.0041322 k( 37) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 k( 38) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 k( 39) = ( 0.5000000 -0.2726376 0.4195885), wk = 0.0041322 k( 40) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0041322 k( 41) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0041322 k( 42) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0041322 k( 43) = ( 0.5000000 -0.2084876 0.4649494), wk = 0.0041322 k( 44) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0041322 k( 45) = ( 0.5000000 -0.1764126 0.4876299), wk = 0.0041322 k( 46) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0041322 k( 47) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0041322 k( 48) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0041322 k( 49) = ( 0.5000000 -0.1122625 0.5329908), wk = 0.0041322 k( 50) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0041322 k( 51) = ( 0.5000000 -0.0801875 0.5556713), wk = 0.0041322 k( 52) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0041322 k( 53) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0041322 k( 54) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0041322 k( 55) = ( 0.5000000 -0.0160375 0.6010322), wk = 0.0041322 k( 56) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 57) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 58) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0041322 k( 59) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0041322 k( 60) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0041322 k( 61) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0041322 k( 62) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0041322 k( 63) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0041322 k( 64) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0041322 k( 65) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0041322 k( 66) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0041322 k( 67) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0041322 k( 68) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0041322 k( 69) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0041322 k( 70) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 71) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 72) = ( 0.3651316 0.2108088 0.5962574), wk = 0.0041322 k( 73) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0041322 k( 74) = ( 0.3453947 0.1994137 0.5640272), wk = 0.0041322 k( 75) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0041322 k( 76) = ( 0.3256579 0.1880187 0.5317971), wk = 0.0041322 k( 77) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0041322 k( 78) = ( 0.3059211 0.1766236 0.4995670), wk = 0.0041322 k( 79) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0041322 k( 80) = ( 0.2861842 0.1652285 0.4673369), wk = 0.0041322 k( 81) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0041322 k( 82) = ( 0.2664474 0.1538335 0.4351067), wk = 0.0041322 k( 83) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0041322 k( 84) = ( 0.2467105 0.1424384 0.4028766), wk = 0.0041322 k( 85) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0041322 k( 86) = ( 0.2269737 0.1310433 0.3706465), wk = 0.0041322 k( 87) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0041322 k( 88) = ( 0.2072368 0.1196482 0.3384163), wk = 0.0041322 k( 89) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0041322 k( 90) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0041322 k( 91) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0041322 k( 92) = ( 0.1677632 0.0968581 0.2739561), wk = 0.0041322 k( 93) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0041322 k( 94) = ( 0.1480263 0.0854630 0.2417260), wk = 0.0041322 k( 95) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0041322 k( 96) = ( 0.1282895 0.0740680 0.2094958), wk = 0.0041322 k( 97) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0041322 k( 98) = ( 0.1085526 0.0626729 0.1772657), wk = 0.0041322 k( 99) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0041322 k( 100) = ( 0.0888158 0.0512778 0.1450356), wk = 0.0041322 k( 101) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0041322 k( 102) = ( 0.0690790 0.0398828 0.1128054), wk = 0.0041322 k( 103) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0041322 k( 104) = ( 0.0493421 0.0284877 0.0805753), wk = 0.0041322 k( 105) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0041322 k( 106) = ( 0.0296053 0.0170926 0.0483452), wk = 0.0041322 k( 107) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0041322 k( 108) = ( 0.0098684 0.0056975 0.0161151), wk = 0.0041322 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 111) = ( 0.0161290 0.0093121 0.0065846), wk = 0.0041322 k( 112) = ( 0.0322581 0.0186242 0.0131693), wk = 0.0041322 k( 113) = ( 0.0483871 0.0279363 0.0197540), wk = 0.0041322 k( 114) = ( 0.0645161 0.0372484 0.0263386), wk = 0.0041322 k( 115) = ( 0.0806452 0.0465605 0.0329232), wk = 0.0041322 k( 116) = ( 0.0967742 0.0558726 0.0395079), wk = 0.0041322 k( 117) = ( 0.1129032 0.0651847 0.0460926), wk = 0.0041322 k( 118) = ( 0.1290323 0.0744968 0.0526772), wk = 0.0041322 k( 119) = ( 0.1451613 0.0838089 0.0592618), wk = 0.0041322 k( 120) = ( 0.1612903 0.0931210 0.0658465), wk = 0.0041322 k( 121) = ( 0.1774194 0.1024331 0.0724311), wk = 0.0041322 k( 122) = ( 0.1935484 0.1117452 0.0790158), wk = 0.0041322 k( 123) = ( 0.2096774 0.1210573 0.0856004), wk = 0.0041322 k( 124) = ( 0.2258064 0.1303694 0.0921851), wk = 0.0041322 k( 125) = ( 0.2419355 0.1396815 0.0987697), wk = 0.0041322 k( 126) = ( 0.2580645 0.1489936 0.1053544), wk = 0.0041322 k( 127) = ( 0.2741936 0.1583057 0.1119390), wk = 0.0041322 k( 128) = ( 0.2903226 0.1676178 0.1185237), wk = 0.0041322 k( 129) = ( 0.3064516 0.1769299 0.1251083), wk = 0.0041322 k( 130) = ( 0.3225807 0.1862420 0.1316930), wk = 0.0041322 k( 131) = ( 0.3387097 0.1955541 0.1382776), wk = 0.0041322 k( 132) = ( 0.3548387 0.2048662 0.1448623), wk = 0.0041322 k( 133) = ( 0.3709677 0.2141783 0.1514469), wk = 0.0041322 k( 134) = ( 0.3870968 0.2234904 0.1580316), wk = 0.0041322 k( 135) = ( 0.4032258 0.2328025 0.1646162), wk = 0.0041322 k( 136) = ( 0.4193548 0.2421146 0.1712009), wk = 0.0041322 k( 137) = ( 0.4354839 0.2514267 0.1777855), wk = 0.0041322 k( 138) = ( 0.4516129 0.2607388 0.1843702), wk = 0.0041322 k( 139) = ( 0.4677419 0.2700509 0.1909548), wk = 0.0041322 k( 140) = ( 0.4838710 0.2793630 0.1975395), wk = 0.0041322 k( 141) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 142) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 143) = ( 0.5056818 0.2722731 0.2134025), wk = 0.0041322 k( 144) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0041322 k( 145) = ( 0.5170455 0.2394691 0.2319593), wk = 0.0041322 k( 146) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0041322 k( 147) = ( 0.5284091 0.2066652 0.2505160), wk = 0.0041322 k( 148) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0041322 k( 149) = ( 0.5397727 0.1738612 0.2690727), wk = 0.0041322 k( 150) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0041322 k( 151) = ( 0.5511364 0.1410572 0.2876295), wk = 0.0041322 k( 152) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0041322 k( 153) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0041322 k( 154) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0041322 k( 155) = ( 0.5738636 0.0754492 0.3247430), wk = 0.0041322 k( 156) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0041322 k( 157) = ( 0.5852273 0.0426452 0.3432997), wk = 0.0041322 k( 158) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0041322 k( 159) = ( 0.5965909 0.0098412 0.3618564), wk = 0.0041322 k( 160) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0041322 k( 161) = ( 0.6079545 -0.0229628 0.3804132), wk = 0.0041322 k( 162) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0041322 k( 163) = ( 0.6193182 -0.0557668 0.3989699), wk = 0.0041322 k( 164) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 165) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 166) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0041322 k( 167) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0041322 k( 168) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0041322 k( 169) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0041322 k( 170) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0041322 k( 171) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0041322 k( 172) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0041322 k( 173) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0041322 k( 174) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0041322 k( 175) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0041322 k( 176) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0041322 k( 177) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0041322 k( 178) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 179) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 180) = ( 0.5000000 0.0111029 0.5966706), wk = 0.0041322 k( 181) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0041322 k( 182) = ( 0.5000000 0.0333087 0.5652669), wk = 0.0041322 k( 183) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0041322 k( 184) = ( 0.5000000 0.0555144 0.5338632), wk = 0.0041322 k( 185) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0041322 k( 186) = ( 0.5000000 0.0777202 0.5024594), wk = 0.0041322 k( 187) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0041322 k( 188) = ( 0.5000000 0.0999260 0.4710557), wk = 0.0041322 k( 189) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0041322 k( 190) = ( 0.5000000 0.1221318 0.4396520), wk = 0.0041322 k( 191) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0041322 k( 192) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0041322 k( 193) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0041322 k( 194) = ( 0.5000000 0.1665433 0.3768446), wk = 0.0041322 k( 195) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0041322 k( 196) = ( 0.5000000 0.1887491 0.3454409), wk = 0.0041322 k( 197) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0041322 k( 198) = ( 0.5000000 0.2109549 0.3140371), wk = 0.0041322 k( 199) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0041322 k( 200) = ( 0.5000000 0.2331607 0.2826334), wk = 0.0041322 k( 201) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0041322 k( 202) = ( 0.5000000 0.2553665 0.2512297), wk = 0.0041322 k( 203) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0041322 k( 204) = ( 0.5000000 0.2775723 0.2198260), wk = 0.0041322 k( 205) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 207) = ( 0.4943182 0.2853947 0.2226809), wk = 0.0041322 k( 208) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0041322 k( 209) = ( 0.4829545 0.2788339 0.2597944), wk = 0.0041322 k( 210) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0041322 k( 211) = ( 0.4715909 0.2722731 0.2969078), wk = 0.0041322 k( 212) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0041322 k( 213) = ( 0.4602273 0.2657123 0.3340213), wk = 0.0041322 k( 214) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0041322 k( 215) = ( 0.4488636 0.2591515 0.3711348), wk = 0.0041322 k( 216) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0041322 k( 217) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0041322 k( 218) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0041322 k( 219) = ( 0.4261364 0.2460299 0.4453618), wk = 0.0041322 k( 220) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0041322 k( 221) = ( 0.4147727 0.2394691 0.4824753), wk = 0.0041322 k( 222) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0041322 k( 223) = ( 0.4034091 0.2329083 0.5195887), wk = 0.0041322 k( 224) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0041322 k( 225) = ( 0.3920455 0.2263475 0.5567022), wk = 0.0041322 k( 226) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0041322 k( 227) = ( 0.3806818 0.2197868 0.5938157), wk = 0.0041322 k( 228) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 229) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 230) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0041322 k( 231) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0041322 k( 232) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0041322 k( 233) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0041322 k( 234) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0041322 k( 235) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0041322 k( 236) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0041322 k( 237) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0041322 k( 238) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0041322 k( 239) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0041322 k( 240) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0041322 k( 241) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0041322 k( 242) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0138889 -0.0000000 0.0138889), wk = 0.0041322 k( 3) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0041322 k( 4) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0041322 k( 5) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0041322 k( 6) = ( 0.0694444 -0.0000000 0.0694444), wk = 0.0041322 k( 7) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0041322 k( 8) = ( 0.0972222 -0.0000000 0.0972222), wk = 0.0041322 k( 9) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0041322 k( 10) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0041322 k( 11) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0041322 k( 12) = ( 0.1527778 0.0000000 0.1527778), wk = 0.0041322 k( 13) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0041322 k( 14) = ( 0.1805556 -0.0000000 0.1805556), wk = 0.0041322 k( 15) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0041322 k( 16) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0041322 k( 17) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0041322 k( 18) = ( 0.2361111 -0.0000000 0.2361111), wk = 0.0041322 k( 19) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0041322 k( 20) = ( 0.2638889 0.0000000 0.2638889), wk = 0.0041322 k( 21) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0041322 k( 22) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0041322 k( 23) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0041322 k( 24) = ( 0.3194444 -0.0000000 0.3194444), wk = 0.0041322 k( 25) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0041322 k( 26) = ( 0.3472222 0.0000000 0.3472222), wk = 0.0041322 k( 27) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0041322 k( 28) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0041322 k( 29) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0041322 k( 30) = ( 0.4027778 -0.0000000 0.4027778), wk = 0.0041322 k( 31) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0041322 k( 32) = ( 0.4305556 -0.0000000 0.4305556), wk = 0.0041322 k( 33) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0041322 k( 34) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0041322 k( 35) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0041322 k( 36) = ( 0.4861111 -0.0000000 0.4861111), wk = 0.0041322 k( 37) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 k( 38) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 k( 39) = ( 0.5000000 0.0138889 0.5138889), wk = 0.0041322 k( 40) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0041322 k( 41) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0041322 k( 42) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0041322 k( 43) = ( 0.5000000 0.0694444 0.5694444), wk = 0.0041322 k( 44) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0041322 k( 45) = ( 0.5000000 0.0972222 0.5972222), wk = 0.0041322 k( 46) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0041322 k( 47) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0041322 k( 48) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0041322 k( 49) = ( 0.5000000 0.1527778 0.6527778), wk = 0.0041322 k( 50) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0041322 k( 51) = ( 0.5000000 0.1805556 0.6805556), wk = 0.0041322 k( 52) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0041322 k( 53) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0041322 k( 54) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0041322 k( 55) = ( 0.5000000 0.2361111 0.7361111), wk = 0.0041322 k( 56) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 57) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 58) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0041322 k( 59) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0041322 k( 60) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0041322 k( 61) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0041322 k( 62) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0041322 k( 63) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0041322 k( 64) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0041322 k( 65) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0041322 k( 66) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0041322 k( 67) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0041322 k( 68) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0041322 k( 69) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0041322 k( 70) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 71) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 72) = ( 0.3651316 0.3651316 0.7302632), wk = 0.0041322 k( 73) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0041322 k( 74) = ( 0.3453947 0.3453947 0.6907895), wk = 0.0041322 k( 75) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0041322 k( 76) = ( 0.3256579 0.3256579 0.6513158), wk = 0.0041322 k( 77) = ( 0.3157895 0.3157895 0.6315790), wk = 0.0041322 k( 78) = ( 0.3059211 0.3059211 0.6118421), wk = 0.0041322 k( 79) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0041322 k( 80) = ( 0.2861842 0.2861842 0.5723684), wk = 0.0041322 k( 81) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0041322 k( 82) = ( 0.2664474 0.2664474 0.5328947), wk = 0.0041322 k( 83) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0041322 k( 84) = ( 0.2467105 0.2467105 0.4934211), wk = 0.0041322 k( 85) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0041322 k( 86) = ( 0.2269737 0.2269737 0.4539474), wk = 0.0041322 k( 87) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0041322 k( 88) = ( 0.2072368 0.2072368 0.4144737), wk = 0.0041322 k( 89) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0041322 k( 90) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0041322 k( 91) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0041322 k( 92) = ( 0.1677632 0.1677632 0.3355263), wk = 0.0041322 k( 93) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0041322 k( 94) = ( 0.1480263 0.1480263 0.2960526), wk = 0.0041322 k( 95) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0041322 k( 96) = ( 0.1282895 0.1282895 0.2565790), wk = 0.0041322 k( 97) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0041322 k( 98) = ( 0.1085526 0.1085526 0.2171053), wk = 0.0041322 k( 99) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0041322 k( 100) = ( 0.0888158 0.0888158 0.1776316), wk = 0.0041322 k( 101) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0041322 k( 102) = ( 0.0690790 0.0690790 0.1381579), wk = 0.0041322 k( 103) = ( 0.0592105 0.0592105 0.1184211), wk = 0.0041322 k( 104) = ( 0.0493421 0.0493421 0.0986842), wk = 0.0041322 k( 105) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0041322 k( 106) = ( 0.0296053 0.0296053 0.0592105), wk = 0.0041322 k( 107) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0041322 k( 108) = ( 0.0098684 0.0098684 0.0197368), wk = 0.0041322 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 111) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0041322 k( 112) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0041322 k( 113) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0041322 k( 114) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0041322 k( 115) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0041322 k( 116) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0041322 k( 117) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0041322 k( 118) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0041322 k( 119) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0041322 k( 120) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0041322 k( 121) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0041322 k( 122) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0041322 k( 123) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0041322 k( 124) = ( 0.2258064 0.2258064 0.2258065), wk = 0.0041322 k( 125) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0041322 k( 126) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0041322 k( 127) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0041322 k( 128) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0041322 k( 129) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0041322 k( 130) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0041322 k( 131) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0041322 k( 132) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0041322 k( 133) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0041322 k( 134) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0041322 k( 135) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0041322 k( 136) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0041322 k( 137) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0041322 k( 138) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0041322 k( 139) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0041322 k( 140) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0041322 k( 141) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 143) = ( 0.5056818 0.4886364 0.5056818), wk = 0.0041322 k( 144) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0041322 k( 145) = ( 0.5170455 0.4659091 0.5170455), wk = 0.0041322 k( 146) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0041322 k( 147) = ( 0.5284091 0.4431818 0.5284091), wk = 0.0041322 k( 148) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0041322 k( 149) = ( 0.5397727 0.4204546 0.5397727), wk = 0.0041322 k( 150) = ( 0.5454545 0.4090909 0.5454546), wk = 0.0041322 k( 151) = ( 0.5511364 0.3977273 0.5511364), wk = 0.0041322 k( 152) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0041322 k( 153) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0041322 k( 154) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0041322 k( 155) = ( 0.5738636 0.3522727 0.5738636), wk = 0.0041322 k( 156) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0041322 k( 157) = ( 0.5852273 0.3295455 0.5852273), wk = 0.0041322 k( 158) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0041322 k( 159) = ( 0.5965909 0.3068182 0.5965909), wk = 0.0041322 k( 160) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0041322 k( 161) = ( 0.6079545 0.2840909 0.6079546), wk = 0.0041322 k( 162) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0041322 k( 163) = ( 0.6193182 0.2613636 0.6193182), wk = 0.0041322 k( 164) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 165) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 166) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0041322 k( 167) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0041322 k( 168) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0041322 k( 169) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0041322 k( 170) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0041322 k( 171) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0041322 k( 172) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0041322 k( 173) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0041322 k( 174) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0041322 k( 175) = ( 0.5288462 0.2500000 0.7211539), wk = 0.0041322 k( 176) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0041322 k( 177) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0041322 k( 178) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 179) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 180) = ( 0.5000000 0.2596154 0.7403846), wk = 0.0041322 k( 181) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0041322 k( 182) = ( 0.5000000 0.2788462 0.7211539), wk = 0.0041322 k( 183) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0041322 k( 184) = ( 0.5000000 0.2980769 0.7019231), wk = 0.0041322 k( 185) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0041322 k( 186) = ( 0.5000000 0.3173077 0.6826923), wk = 0.0041322 k( 187) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0041322 k( 188) = ( 0.5000000 0.3365385 0.6634615), wk = 0.0041322 k( 189) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0041322 k( 190) = ( 0.5000000 0.3557692 0.6442308), wk = 0.0041322 k( 191) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0041322 k( 192) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0041322 k( 193) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0041322 k( 194) = ( 0.5000000 0.3942308 0.6057692), wk = 0.0041322 k( 195) = ( 0.5000000 0.4038462 0.5961539), wk = 0.0041322 k( 196) = ( 0.5000000 0.4134615 0.5865385), wk = 0.0041322 k( 197) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0041322 k( 198) = ( 0.5000000 0.4326923 0.5673077), wk = 0.0041322 k( 199) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0041322 k( 200) = ( 0.5000000 0.4519231 0.5480769), wk = 0.0041322 k( 201) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0041322 k( 202) = ( 0.5000000 0.4711538 0.5288462), wk = 0.0041322 k( 203) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0041322 k( 204) = ( 0.5000000 0.4903846 0.5096154), wk = 0.0041322 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 207) = ( 0.4943182 0.4943182 0.5113636), wk = 0.0041322 k( 208) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0041322 k( 209) = ( 0.4829545 0.4829545 0.5340909), wk = 0.0041322 k( 210) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0041322 k( 211) = ( 0.4715909 0.4715909 0.5568182), wk = 0.0041322 k( 212) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0041322 k( 213) = ( 0.4602273 0.4602273 0.5795455), wk = 0.0041322 k( 214) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0041322 k( 215) = ( 0.4488636 0.4488636 0.6022727), wk = 0.0041322 k( 216) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0041322 k( 217) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0041322 k( 218) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0041322 k( 219) = ( 0.4261364 0.4261364 0.6477273), wk = 0.0041322 k( 220) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0041322 k( 221) = ( 0.4147727 0.4147727 0.6704546), wk = 0.0041322 k( 222) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0041322 k( 223) = ( 0.4034091 0.4034091 0.6931818), wk = 0.0041322 k( 224) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0041322 k( 225) = ( 0.3920455 0.3920455 0.7159091), wk = 0.0041322 k( 226) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0041322 k( 227) = ( 0.3806818 0.3806818 0.7386364), wk = 0.0041322 k( 228) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 229) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 230) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0041322 k( 231) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0041322 k( 232) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0041322 k( 233) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0041322 k( 234) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0041322 k( 235) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0041322 k( 236) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0041322 k( 237) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0041322 k( 238) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0041322 k( 239) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0041322 k( 240) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0041322 k( 241) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0041322 k( 242) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 Dense grid: 165375 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 1164, 40) NL pseudopotentials 1.10 Mb ( 582, 124) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4593) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 1164, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) The potential is recalculated from file : ./Li2Ca.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 5.9 secs Computing kpt #: 3 total cpu time spent up to now is 7.7 secs Computing kpt #: 4 total cpu time spent up to now is 9.6 secs Computing kpt #: 5 total cpu time spent up to now is 11.8 secs Computing kpt #: 6 total cpu time spent up to now is 13.7 secs Computing kpt #: 7 total cpu time spent up to now is 15.6 secs Computing kpt #: 8 total cpu time spent up to now is 17.6 secs Computing kpt #: 9 total cpu time spent up to now is 19.8 secs Computing kpt #: 10 total cpu time spent up to now is 22.1 secs Computing kpt #: 11 total cpu time spent up to now is 24.4 secs Computing kpt #: 12 total cpu time spent up to now is 26.9 secs Computing kpt #: 13 total cpu time spent up to now is 29.2 secs Computing kpt #: 14 total cpu time spent up to now is 31.5 secs Computing kpt #: 15 total cpu time spent up to now is 33.7 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 37.2 secs Computing kpt #: 17 total cpu time spent up to now is 39.4 secs Computing kpt #: 18 total cpu time spent up to now is 41.5 secs Computing kpt #: 19 total cpu time spent up to now is 43.6 secs Computing kpt #: 20 total cpu time spent up to now is 45.6 secs Computing kpt #: 21 total cpu time spent up to now is 47.6 secs Computing kpt #: 22 total cpu time spent up to now is 49.5 secs Computing kpt #: 23 total cpu time spent up to now is 51.5 secs Computing kpt #: 24 total cpu time spent up to now is 53.6 secs Computing kpt #: 25 total cpu time spent up to now is 55.5 secs Computing kpt #: 26 total cpu time spent up to now is 57.7 secs Computing kpt #: 27 total cpu time spent up to now is 59.7 secs Computing kpt #: 28 total cpu time spent up to now is 61.9 secs Computing kpt #: 29 total cpu time spent up to now is 64.0 secs Computing kpt #: 30 total cpu time spent up to now is 66.2 secs Computing kpt #: 31 total cpu time spent up to now is 68.3 secs Computing kpt #: 32 total cpu time spent up to now is 70.3 secs Computing kpt #: 33 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.1 secs Computing kpt #: 34 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.4 secs Computing kpt #: 35 total cpu time spent up to now is 79.5 secs Computing kpt #: 36 total cpu time spent up to now is 81.6 secs Computing kpt #: 37 total cpu time spent up to now is 83.6 secs Computing kpt #: 38 total cpu time spent up to now is 85.6 secs Computing kpt #: 39 total cpu time spent up to now is 87.7 secs Computing kpt #: 40 total cpu time spent up to now is 89.7 secs Computing kpt #: 41 total cpu time spent up to now is 91.8 secs Computing kpt #: 42 total cpu time spent up to now is 93.9 secs Computing kpt #: 43 total cpu time spent up to now is 96.0 secs Computing kpt #: 44 total cpu time spent up to now is 98.1 secs Computing kpt #: 45 total cpu time spent up to now is 100.2 secs Computing kpt #: 46 total cpu time spent up to now is 102.2 secs Computing kpt #: 47 total cpu time spent up to now is 104.3 secs Computing kpt #: 48 total cpu time spent up to now is 106.4 secs Computing kpt #: 49 total cpu time spent up to now is 108.3 secs Computing kpt #: 50 total cpu time spent up to now is 110.1 secs Computing kpt #: 51 total cpu time spent up to now is 111.9 secs Computing kpt #: 52 total cpu time spent up to now is 113.8 secs Computing kpt #: 53 total cpu time spent up to now is 115.5 secs Computing kpt #: 54 total cpu time spent up to now is 117.3 secs Computing kpt #: 55 total cpu time spent up to now is 119.1 secs Computing kpt #: 56 total cpu time spent up to now is 120.9 secs Computing kpt #: 57 total cpu time spent up to now is 122.7 secs Computing kpt #: 58 total cpu time spent up to now is 124.4 secs Computing kpt #: 59 total cpu time spent up to now is 126.2 secs Computing kpt #: 60 total cpu time spent up to now is 128.0 secs Computing kpt #: 61 total cpu time spent up to now is 129.8 secs Computing kpt #: 62 total cpu time spent up to now is 131.7 secs Computing kpt #: 63 total cpu time spent up to now is 133.5 secs Computing kpt #: 64 total cpu time spent up to now is 135.3 secs Computing kpt #: 65 total cpu time spent up to now is 137.2 secs Computing kpt #: 66 total cpu time spent up to now is 139.0 secs Computing kpt #: 67 total cpu time spent up to now is 140.9 secs Computing kpt #: 68 total cpu time spent up to now is 142.9 secs Computing kpt #: 69 total cpu time spent up to now is 144.9 secs Computing kpt #: 70 total cpu time spent up to now is 147.0 secs Computing kpt #: 71 total cpu time spent up to now is 149.1 secs Computing kpt #: 72 total cpu time spent up to now is 151.2 secs Computing kpt #: 73 total cpu time spent up to now is 153.4 secs Computing kpt #: 74 total cpu time spent up to now is 155.6 secs Computing kpt #: 75 total cpu time spent up to now is 157.7 secs Computing kpt #: 76 total cpu time spent up to now is 159.7 secs Computing kpt #: 77 total cpu time spent up to now is 162.3 secs Computing kpt #: 78 total cpu time spent up to now is 164.5 secs Computing kpt #: 79 total cpu time spent up to now is 167.0 secs Computing kpt #: 80 total cpu time spent up to now is 169.6 secs Computing kpt #: 81 total cpu time spent up to now is 171.9 secs Computing kpt #: 82 total cpu time spent up to now is 174.2 secs Computing kpt #: 83 total cpu time spent up to now is 176.3 secs Computing kpt #: 84 total cpu time spent up to now is 178.4 secs Computing kpt #: 85 total cpu time spent up to now is 180.4 secs Computing kpt #: 86 total cpu time spent up to now is 182.5 secs Computing kpt #: 87 total cpu time spent up to now is 184.5 secs Computing kpt #: 88 total cpu time spent up to now is 186.5 secs Computing kpt #: 89 total cpu time spent up to now is 188.6 secs Computing kpt #: 90 total cpu time spent up to now is 190.7 secs Computing kpt #: 91 total cpu time spent up to now is 192.8 secs Computing kpt #: 92 total cpu time spent up to now is 194.9 secs Computing kpt #: 93 total cpu time spent up to now is 197.1 secs Computing kpt #: 94 total cpu time spent up to now is 199.2 secs Computing kpt #: 95 total cpu time spent up to now is 201.4 secs Computing kpt #: 96 total cpu time spent up to now is 203.6 secs Computing kpt #: 97 total cpu time spent up to now is 205.9 secs Computing kpt #: 98 total cpu time spent up to now is 208.4 secs Computing kpt #: 99 total cpu time spent up to now is 211.4 secs Computing kpt #: 100 total cpu time spent up to now is 213.6 secs Computing kpt #: 101 total cpu time spent up to now is 215.9 secs Computing kpt #: 102 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 219.3 secs Computing kpt #: 103 total cpu time spent up to now is 221.9 secs Computing kpt #: 104 total cpu time spent up to now is 224.9 secs Computing kpt #: 105 total cpu time spent up to now is 227.1 secs Computing kpt #: 106 total cpu time spent up to now is 229.0 secs Computing kpt #: 107 total cpu time spent up to now is 230.9 secs Computing kpt #: 108 total cpu time spent up to now is 232.8 secs Computing kpt #: 109 total cpu time spent up to now is 235.4 secs Computing kpt #: 110 total cpu time spent up to now is 238.0 secs Computing kpt #: 111 total cpu time spent up to now is 240.2 secs Computing kpt #: 112 total cpu time spent up to now is 242.3 secs Computing kpt #: 113 total cpu time spent up to now is 244.3 secs Computing kpt #: 114 total cpu time spent up to now is 246.4 secs Computing kpt #: 115 total cpu time spent up to now is 249.5 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 253.0 secs Computing kpt #: 117 total cpu time spent up to now is 256.3 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 259.8 secs Computing kpt #: 119 total cpu time spent up to now is 262.8 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 266.3 secs Computing kpt #: 121 total cpu time spent up to now is 268.6 secs Computing kpt #: 122 total cpu time spent up to now is 270.8 secs Computing kpt #: 123 total cpu time spent up to now is 273.1 secs Computing kpt #: 124 total cpu time spent up to now is 275.4 secs Computing kpt #: 125 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 278.8 secs Computing kpt #: 126 total cpu time spent up to now is 281.4 secs Computing kpt #: 127 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 284.8 secs Computing kpt #: 128 total cpu time spent up to now is 287.3 secs Computing kpt #: 129 total cpu time spent up to now is 289.9 secs Computing kpt #: 130 total cpu time spent up to now is 292.5 secs Computing kpt #: 131 total cpu time spent up to now is 294.8 secs Computing kpt #: 132 total cpu time spent up to now is 296.9 secs Computing kpt #: 133 total cpu time spent up to now is 298.6 secs Computing kpt #: 134 total cpu time spent up to now is 300.3 secs Computing kpt #: 135 total cpu time spent up to now is 302.0 secs Computing kpt #: 136 total cpu time spent up to now is 303.6 secs Computing kpt #: 137 total cpu time spent up to now is 305.2 secs Computing kpt #: 138 total cpu time spent up to now is 306.8 secs Computing kpt #: 139 total cpu time spent up to now is 308.4 secs Computing kpt #: 140 total cpu time spent up to now is 310.0 secs Computing kpt #: 141 total cpu time spent up to now is 311.6 secs Computing kpt #: 142 total cpu time spent up to now is 313.2 secs Computing kpt #: 143 total cpu time spent up to now is 314.8 secs Computing kpt #: 144 total cpu time spent up to now is 316.5 secs Computing kpt #: 145 total cpu time spent up to now is 318.2 secs Computing kpt #: 146 total cpu time spent up to now is 320.0 secs Computing kpt #: 147 total cpu time spent up to now is 322.0 secs Computing kpt #: 148 total cpu time spent up to now is 324.2 secs Computing kpt #: 149 total cpu time spent up to now is 327.0 secs Computing kpt #: 150 total cpu time spent up to now is 329.6 secs Computing kpt #: 151 total cpu time spent up to now is 331.9 secs Computing kpt #: 152 total cpu time spent up to now is 334.5 secs Computing kpt #: 153 total cpu time spent up to now is 336.7 secs Computing kpt #: 154 total cpu time spent up to now is 338.9 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 342.4 secs Computing kpt #: 156 total cpu time spent up to now is 345.4 secs Computing kpt #: 157 total cpu time spent up to now is 348.3 secs Computing kpt #: 158 total cpu time spent up to now is 350.9 secs Computing kpt #: 159 total cpu time spent up to now is 353.4 secs Computing kpt #: 160 total cpu time spent up to now is 355.6 secs Computing kpt #: 161 total cpu time spent up to now is 357.5 secs Computing kpt #: 162 total cpu time spent up to now is 359.7 secs Computing kpt #: 163 total cpu time spent up to now is 361.6 secs Computing kpt #: 164 total cpu time spent up to now is 363.7 secs Computing kpt #: 165 total cpu time spent up to now is 365.8 secs Computing kpt #: 166 total cpu time spent up to now is 367.9 secs Computing kpt #: 167 total cpu time spent up to now is 369.9 secs Computing kpt #: 168 total cpu time spent up to now is 371.9 secs Computing kpt #: 169 total cpu time spent up to now is 374.1 secs Computing kpt #: 170 total cpu time spent up to now is 375.9 secs Computing kpt #: 171 total cpu time spent up to now is 377.8 secs Computing kpt #: 172 total cpu time spent up to now is 379.6 secs Computing kpt #: 173 total cpu time spent up to now is 381.4 secs Computing kpt #: 174 total cpu time spent up to now is 383.2 secs Computing kpt #: 175 total cpu time spent up to now is 384.9 secs Computing kpt #: 176 total cpu time spent up to now is 386.8 secs Computing kpt #: 177 total cpu time spent up to now is 388.5 secs Computing kpt #: 178 total cpu time spent up to now is 390.3 secs Computing kpt #: 179 total cpu time spent up to now is 392.0 secs Computing kpt #: 180 total cpu time spent up to now is 393.8 secs Computing kpt #: 181 total cpu time spent up to now is 395.6 secs Computing kpt #: 182 total cpu time spent up to now is 397.4 secs Computing kpt #: 183 total cpu time spent up to now is 399.2 secs Computing kpt #: 184 total cpu time spent up to now is 400.9 secs Computing kpt #: 185 total cpu time spent up to now is 402.7 secs Computing kpt #: 186 total cpu time spent up to now is 404.5 secs Computing kpt #: 187 total cpu time spent up to now is 406.4 secs Computing kpt #: 188 total cpu time spent up to now is 408.3 secs Computing kpt #: 189 total cpu time spent up to now is 410.2 secs Computing kpt #: 190 total cpu time spent up to now is 412.3 secs Computing kpt #: 191 total cpu time spent up to now is 414.4 secs Computing kpt #: 192 total cpu time spent up to now is 416.5 secs Computing kpt #: 193 total cpu time spent up to now is 418.7 secs Computing kpt #: 194 total cpu time spent up to now is 420.8 secs Computing kpt #: 195 total cpu time spent up to now is 423.0 secs Computing kpt #: 196 total cpu time spent up to now is 425.9 secs Computing kpt #: 197 total cpu time spent up to now is 428.7 secs Computing kpt #: 198 total cpu time spent up to now is 431.6 secs Computing kpt #: 199 total cpu time spent up to now is 433.8 secs Computing kpt #: 200 total cpu time spent up to now is 435.8 secs Computing kpt #: 201 total cpu time spent up to now is 437.7 secs Computing kpt #: 202 total cpu time spent up to now is 439.3 secs Computing kpt #: 203 total cpu time spent up to now is 440.9 secs Computing kpt #: 204 total cpu time spent up to now is 442.5 secs Computing kpt #: 205 total cpu time spent up to now is 444.1 secs Computing kpt #: 206 total cpu time spent up to now is 445.7 secs Computing kpt #: 207 total cpu time spent up to now is 447.4 secs Computing kpt #: 208 total cpu time spent up to now is 449.0 secs Computing kpt #: 209 total cpu time spent up to now is 450.6 secs Computing kpt #: 210 total cpu time spent up to now is 452.6 secs Computing kpt #: 211 total cpu time spent up to now is 454.7 secs Computing kpt #: 212 total cpu time spent up to now is 456.8 secs Computing kpt #: 213 total cpu time spent up to now is 459.8 secs Computing kpt #: 214 total cpu time spent up to now is 462.6 secs Computing kpt #: 215 total cpu time spent up to now is 464.8 secs Computing kpt #: 216 total cpu time spent up to now is 467.3 secs Computing kpt #: 217 total cpu time spent up to now is 469.6 secs Computing kpt #: 218 total cpu time spent up to now is 471.8 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 475.2 secs Computing kpt #: 220 total cpu time spent up to now is 478.2 secs Computing kpt #: 221 total cpu time spent up to now is 480.8 secs Computing kpt #: 222 total cpu time spent up to now is 483.4 secs Computing kpt #: 223 total cpu time spent up to now is 485.7 secs Computing kpt #: 224 total cpu time spent up to now is 487.9 secs Computing kpt #: 225 total cpu time spent up to now is 490.1 secs Computing kpt #: 226 total cpu time spent up to now is 492.2 secs Computing kpt #: 227 total cpu time spent up to now is 494.2 secs Computing kpt #: 228 total cpu time spent up to now is 496.2 secs Computing kpt #: 229 total cpu time spent up to now is 498.3 secs Computing kpt #: 230 total cpu time spent up to now is 500.5 secs Computing kpt #: 231 total cpu time spent up to now is 502.6 secs Computing kpt #: 232 total cpu time spent up to now is 504.7 secs Computing kpt #: 233 total cpu time spent up to now is 506.9 secs Computing kpt #: 234 total cpu time spent up to now is 510.1 secs Computing kpt #: 235 total cpu time spent up to now is 512.6 secs Computing kpt #: 236 total cpu time spent up to now is 514.9 secs Computing kpt #: 237 total cpu time spent up to now is 517.1 secs Computing kpt #: 238 total cpu time spent up to now is 519.1 secs Computing kpt #: 239 total cpu time spent up to now is 521.2 secs Computing kpt #: 240 total cpu time spent up to now is 523.3 secs Computing kpt #: 241 total cpu time spent up to now is 525.4 secs Computing kpt #: 242 total cpu time spent up to now is 527.4 secs ethr = 3.13E-08, avg # of iterations = 50.1 total cpu time spent up to now is 527.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 20539 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3969 -39.3969 -20.6551 -20.6551 -20.6111 -20.6111 -20.2766 -20.2766 -20.2766 -20.2766 -20.2301 -20.2301 -20.2301 -20.2301 -0.9737 -0.9737 2.9873 2.9873 2.9966 2.9966 2.9966 2.9966 3.2803 3.2803 3.3230 3.3230 3.3230 3.3230 3.6403 3.6403 k = 0.0139-0.0080 0.0113 ( 20655 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3970 -39.3970 -20.6551 -20.6551 -20.6111 -20.6111 -20.2765 -20.2765 -20.2765 -20.2765 -20.2301 -20.2301 -20.2301 -20.2301 -0.9723 -0.9723 2.9849 2.9849 2.9939 2.9939 2.9944 2.9944 3.2696 3.2696 3.3211 3.3211 3.3241 3.3241 3.6446 3.6446 k = 0.0278-0.0160 0.0227 ( 20659 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6550 -20.6550 -20.6112 -20.6112 -20.2765 -20.2765 -20.2765 -20.2765 -20.2301 -20.2301 -20.2301 -20.2301 -0.9681 -0.9681 2.9776 2.9776 2.9863 2.9863 2.9879 2.9879 3.2396 3.2396 3.3168 3.3168 3.3275 3.3275 3.6536 3.6536 k = 0.0417-0.0241 0.0340 ( 20635 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6549 -20.6549 -20.6113 -20.6113 -20.2765 -20.2765 -20.2765 -20.2765 -20.2302 -20.2302 -20.2302 -20.2302 -0.9612 -0.9612 2.9651 2.9651 2.9745 2.9745 2.9776 2.9776 3.1962 3.1962 3.3106 3.3106 3.3332 3.3332 3.6670 3.6670 k = 0.0556-0.0321 0.0454 ( 20643 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6548 -20.6548 -20.6115 -20.6115 -20.2764 -20.2764 -20.2764 -20.2764 -20.2302 -20.2302 -20.2302 -20.2302 -0.9514 -0.9514 2.9469 2.9469 2.9599 2.9599 2.9638 2.9638 3.1447 3.1447 3.3019 3.3019 3.3412 3.3412 3.6846 3.6847 k = 0.0694-0.0401 0.0567 ( 20627 PWs) bands (ev): -43.7503 -43.7503 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6546 -20.6546 -20.6117 -20.6117 -20.2764 -20.2764 -20.2763 -20.2763 -20.2303 -20.2303 -20.2302 -20.2302 -0.9388 -0.9388 2.9235 2.9235 2.9429 2.9429 2.9472 2.9472 3.0887 3.0887 3.2904 3.2904 3.3515 3.3515 3.7061 3.7061 k = 0.0833-0.0481 0.0680 ( 20639 PWs) bands (ev): -43.7503 -43.7503 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6544 -20.6544 -20.6120 -20.6120 -20.2763 -20.2763 -20.2762 -20.2762 -20.2304 -20.2304 -20.2303 -20.2303 -0.9234 -0.9234 2.8956 2.8956 2.9240 2.9240 2.9283 2.9283 3.0301 3.0301 3.2753 3.2753 3.3640 3.3640 3.7309 3.7309 k = 0.0972-0.0561 0.0794 ( 20627 PWs) bands (ev): -43.7502 -43.7502 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4081 -39.4081 -39.3972 -39.3972 -20.6542 -20.6542 -20.6123 -20.6123 -20.2762 -20.2762 -20.2760 -20.2760 -20.2305 -20.2305 -20.2304 -20.2304 -0.9053 -0.9053 2.8639 2.8639 2.9036 2.9036 2.9077 2.9077 2.9701 2.9701 3.2561 3.2561 3.3788 3.3788 3.7583 3.7585 k = 0.1111-0.0642 0.0907 ( 20631 PWs) bands (ev): -43.7502 -43.7502 -43.7416 -43.7416 -43.7413 -43.7413 -43.7413 -43.7413 -39.4080 -39.4080 -39.3973 -39.3973 -20.6539 -20.6539 -20.6127 -20.6127 -20.2761 -20.2761 -20.2758 -20.2758 -20.2306 -20.2306 -20.2304 -20.2304 -0.8843 -0.8843 2.8292 2.8292 2.8820 2.8820 2.8859 2.8859 2.9095 2.9095 3.2323 3.2323 3.3958 3.3958 3.7877 3.7882 k = 0.1250-0.0722 0.1021 ( 20647 PWs) bands (ev): -43.7501 -43.7501 -43.7417 -43.7417 -43.7413 -43.7413 -43.7413 -43.7413 -39.4079 -39.4079 -39.3974 -39.3974 -20.6536 -20.6536 -20.6131 -20.6131 -20.2760 -20.2760 -20.2757 -20.2757 -20.2308 -20.2308 -20.2305 -20.2305 -0.8606 -0.8606 2.7919 2.7919 2.8487 2.8487 2.8596 2.8596 2.8632 2.8632 3.2032 3.2032 3.4150 3.4150 3.8189 3.8202 k = 0.1389-0.0802 0.1134 ( 20639 PWs) bands (ev): -43.7500 -43.7500 -43.7417 -43.7417 -43.7413 -43.7413 -43.7413 -43.7413 -39.4078 -39.4078 -39.3975 -39.3975 -20.6533 -20.6533 -20.6135 -20.6135 -20.2758 -20.2758 -20.2755 -20.2755 -20.2309 -20.2309 -20.2306 -20.2306 -0.8342 -0.8342 2.7527 2.7527 2.7881 2.7881 2.8367 2.8367 2.8401 2.8401 3.1685 3.1685 3.4365 3.4365 3.8513 3.8517 k = 0.1528-0.0882 0.1247 ( 20655 PWs) bands (ev): -43.7499 -43.7499 -43.7418 -43.7418 -43.7413 -43.7413 -43.7413 -43.7413 -39.4077 -39.4077 -39.3976 -39.3976 -20.6530 -20.6530 -20.6140 -20.6140 -20.2757 -20.2757 -20.2753 -20.2753 -20.2311 -20.2311 -20.2307 -20.2307 -0.8049 -0.8049 2.7121 2.7121 2.7280 2.7280 2.8136 2.8136 2.8168 2.8168 3.1276 3.1276 3.4601 3.4601 3.8846 3.8859 k = 0.1667-0.0962 0.1361 ( 20631 PWs) bands (ev): -43.7498 -43.7498 -43.7419 -43.7419 -43.7413 -43.7413 -43.7413 -43.7413 -39.4076 -39.4076 -39.3977 -39.3977 -20.6526 -20.6526 -20.6145 -20.6145 -20.2755 -20.2755 -20.2751 -20.2751 -20.2312 -20.2312 -20.2308 -20.2308 -0.7730 -0.7730 2.6685 2.6685 2.6706 2.6706 2.7905 2.7905 2.7935 2.7935 3.0806 3.0806 3.4859 3.4859 3.9184 3.9188 k = 0.1806-0.1042 0.1474 ( 20647 PWs) bands (ev): -43.7497 -43.7497 -43.7420 -43.7420 -43.7413 -43.7413 -43.7413 -43.7413 -39.4075 -39.4075 -39.3978 -39.3978 -20.6521 -20.6521 -20.6151 -20.6151 -20.2754 -20.2754 -20.2748 -20.2748 -20.2314 -20.2314 -20.2310 -20.2310 -0.7383 -0.7383 2.6095 2.6095 2.6285 2.6285 2.7676 2.7676 2.7704 2.7704 3.0276 3.0276 3.5139 3.5139 3.9526 3.9527 k = 0.1944-0.1123 0.1588 ( 20631 PWs) bands (ev): -43.7496 -43.7496 -43.7421 -43.7421 -43.7413 -43.7413 -43.7413 -43.7413 -39.4073 -39.4073 -39.3980 -39.3980 -20.6517 -20.6517 -20.6157 -20.6157 -20.2752 -20.2752 -20.2746 -20.2746 -20.2316 -20.2316 -20.2311 -20.2311 -0.7008 -0.7008 2.5512 2.5512 2.5863 2.5863 2.7452 2.7452 2.7477 2.7477 2.9687 2.9687 3.5440 3.5440 3.9868 3.9874 k = 0.2083-0.1203 0.1701 ( 20643 PWs) bands (ev): -43.7495 -43.7495 -43.7423 -43.7423 -43.7413 -43.7413 -43.7413 -43.7413 -39.4072 -39.4072 -39.3981 -39.3981 -20.6512 -20.6512 -20.6164 -20.6164 -20.2750 -20.2750 -20.2743 -20.2743 -20.2318 -20.2318 -20.2312 -20.2312 -0.6607 -0.6607 2.4932 2.4932 2.5444 2.5444 2.7232 2.7232 2.7255 2.7255 2.9048 2.9048 3.5762 3.5762 4.0216 4.0219 k = 0.2222-0.1283 0.1814 ( 20651 PWs) bands (ev): -43.7494 -43.7494 -43.7424 -43.7424 -43.7413 -43.7413 -43.7413 -43.7413 -39.4070 -39.4070 -39.3983 -39.3983 -20.6506 -20.6506 -20.6171 -20.6171 -20.2748 -20.2748 -20.2741 -20.2741 -20.2319 -20.2319 -20.2314 -20.2314 -0.6178 -0.6178 2.4355 2.4355 2.5029 2.5029 2.7018 2.7018 2.7039 2.7039 2.8365 2.8365 3.6104 3.6104 4.0546 4.0562 k = 0.2361-0.1363 0.1928 ( 20651 PWs) bands (ev): -43.7492 -43.7492 -43.7425 -43.7425 -43.7413 -43.7413 -43.7413 -43.7413 -39.4069 -39.4069 -39.3985 -39.3985 -20.6501 -20.6501 -20.6178 -20.6178 -20.2746 -20.2746 -20.2738 -20.2738 -20.2321 -20.2321 -20.2315 -20.2315 -0.5723 -0.5723 2.3774 2.3774 2.4623 2.4623 2.6812 2.6812 2.6830 2.6830 2.7652 2.7652 3.6467 3.6467 4.0881 4.0891 k = 0.2500-0.1443 0.2041 ( 20707 PWs) bands (ev): -43.7491 -43.7491 -43.7427 -43.7427 -43.7413 -43.7413 -43.7413 -43.7413 -39.4067 -39.4067 -39.3986 -39.3986 -20.6495 -20.6495 -20.6185 -20.6185 -20.2744 -20.2744 -20.2736 -20.2736 -20.2323 -20.2323 -20.2317 -20.2317 -0.5241 -0.5241 2.3184 2.3184 2.4227 2.4227 2.6613 2.6613 2.6624 2.6624 2.6925 2.6925 3.6850 3.6850 4.1202 4.1215 k = 0.2639-0.1524 0.2155 ( 20667 PWs) bands (ev): -43.7490 -43.7490 -43.7428 -43.7428 -43.7413 -43.7413 -43.7413 -43.7413 -39.4065 -39.4065 -39.3988 -39.3988 -20.6489 -20.6489 -20.6193 -20.6193 -20.2742 -20.2742 -20.2733 -20.2733 -20.2325 -20.2325 -20.2318 -20.2318 -0.4732 -0.4732 2.2577 2.2577 2.3844 2.3844 2.6172 2.6172 2.6423 2.6423 2.6450 2.6450 3.7252 3.7252 4.1517 4.1531 k = 0.2778-0.1604 0.2268 ( 20679 PWs) bands (ev): -43.7488 -43.7488 -43.7430 -43.7430 -43.7413 -43.7413 -43.7413 -43.7413 -39.4063 -39.4063 -39.3990 -39.3990 -20.6483 -20.6483 -20.6201 -20.6201 -20.2740 -20.2740 -20.2731 -20.2731 -20.2327 -20.2327 -20.2320 -20.2320 -0.4197 -0.4197 2.1940 2.1940 2.3475 2.3475 2.5459 2.5459 2.6242 2.6242 2.6261 2.6261 3.7674 3.7674 4.1823 4.1833 k = 0.2917-0.1684 0.2381 ( 20687 PWs) bands (ev): -43.7486 -43.7486 -43.7431 -43.7431 -43.7413 -43.7413 -43.7413 -43.7413 -39.4061 -39.4061 -39.3992 -39.3992 -20.6476 -20.6476 -20.6209 -20.6209 -20.2738 -20.2738 -20.2728 -20.2728 -20.2329 -20.2329 -20.2321 -20.2321 -0.3636 -0.3636 2.1264 2.1264 2.3122 2.3122 2.4776 2.4776 2.6070 2.6070 2.6087 2.6087 3.8114 3.8114 4.2119 4.2125 k = 0.3056-0.1764 0.2495 ( 20707 PWs) bands (ev): -43.7485 -43.7485 -43.7433 -43.7433 -43.7413 -43.7413 -43.7413 -43.7413 -39.4059 -39.4059 -39.3994 -39.3994 -20.6469 -20.6469 -20.6218 -20.6218 -20.2735 -20.2735 -20.2726 -20.2726 -20.2331 -20.2331 -20.2323 -20.2323 -0.3050 -0.3050 2.0538 2.0538 2.2787 2.2787 2.4142 2.4142 2.5908 2.5908 2.5924 2.5924 3.8572 3.8572 4.2397 4.2406 k = 0.3194-0.1844 0.2608 ( 20691 PWs) bands (ev): -43.7483 -43.7483 -43.7434 -43.7434 -43.7413 -43.7413 -43.7413 -43.7413 -39.4057 -39.4057 -39.3996 -39.3996 -20.6462 -20.6462 -20.6227 -20.6227 -20.2733 -20.2733 -20.2724 -20.2724 -20.2332 -20.2332 -20.2325 -20.2325 -0.2437 -0.2437 1.9758 1.9758 2.2470 2.2470 2.3568 2.3568 2.5757 2.5757 2.5771 2.5771 3.9048 3.9048 4.2665 4.2669 k = 0.3333-0.1925 0.2722 ( 20703 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2731 -20.2731 -20.2722 -20.2722 -20.2334 -20.2334 -20.2326 -20.2326 -0.1800 -0.1800 1.8927 1.8927 2.2173 2.2173 2.3058 2.3058 2.5616 2.5616 2.5628 2.5628 3.9541 3.9541 4.2915 4.2917 k = 0.3472-0.2005 0.2835 ( 20687 PWs) bands (ev): -43.7480 -43.7480 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4000 -39.4000 -20.6446 -20.6446 -20.6245 -20.6245 -20.2729 -20.2729 -20.2720 -20.2720 -20.2335 -20.2335 -20.2328 -20.2328 -0.1137 -0.1137 1.8051 1.8051 2.1898 2.1898 2.2608 2.2608 2.5485 2.5485 2.5496 2.5496 4.0050 4.0050 4.3151 4.3155 k = 0.3611-0.2085 0.2948 ( 20679 PWs) bands (ev): -43.7478 -43.7478 -43.7440 -43.7440 -43.7413 -43.7413 -43.7413 -43.7413 -39.4051 -39.4051 -39.4002 -39.4002 -20.6439 -20.6439 -20.6254 -20.6254 -20.2727 -20.2727 -20.2718 -20.2718 -20.2337 -20.2337 -20.2330 -20.2330 -0.0450 -0.0450 1.7140 1.7140 2.1644 2.1644 2.2215 2.2215 2.5366 2.5366 2.5376 2.5376 4.0575 4.0575 4.3369 4.3374 k = 0.3750-0.2165 0.3062 ( 20699 PWs) bands (ev): -43.7476 -43.7476 -43.7441 -43.7441 -43.7413 -43.7413 -43.7413 -43.7413 -39.4048 -39.4048 -39.4005 -39.4005 -20.6430 -20.6430 -20.6263 -20.6263 -20.2725 -20.2725 -20.2717 -20.2717 -20.2338 -20.2338 -20.2331 -20.2331 0.0261 0.0261 1.6204 1.6204 2.1414 2.1414 2.1872 2.1872 2.5257 2.5257 2.5266 2.5266 4.1115 4.1115 4.3570 4.3574 k = 0.3889-0.2245 0.3175 ( 20691 PWs) bands (ev): -43.7474 -43.7474 -43.7443 -43.7443 -43.7413 -43.7413 -43.7413 -43.7413 -39.4046 -39.4046 -39.4007 -39.4007 -20.6422 -20.6422 -20.6273 -20.6273 -20.2723 -20.2723 -20.2715 -20.2715 -20.2339 -20.2339 -20.2333 -20.2333 0.0996 0.0996 1.5251 1.5251 2.1206 2.1206 2.1574 2.1574 2.5160 2.5160 2.5167 2.5167 4.1669 4.1669 4.3753 4.3757 k = 0.4028-0.2325 0.3289 ( 20679 PWs) bands (ev): -43.7473 -43.7473 -43.7445 -43.7445 -43.7413 -43.7413 -43.7413 -43.7413 -39.4044 -39.4044 -39.4009 -39.4009 -20.6413 -20.6413 -20.6282 -20.6282 -20.2721 -20.2721 -20.2714 -20.2714 -20.2340 -20.2340 -20.2334 -20.2334 0.1754 0.1754 1.4288 1.4288 2.1023 2.1023 2.1317 2.1317 2.5074 2.5074 2.5080 2.5080 4.2237 4.2237 4.3915 4.3917 k = 0.4167-0.2406 0.3402 ( 20715 PWs) bands (ev): -43.7471 -43.7471 -43.7447 -43.7447 -43.7413 -43.7413 -43.7413 -43.7413 -39.4041 -39.4041 -39.4012 -39.4012 -20.6405 -20.6405 -20.6292 -20.6292 -20.2719 -20.2719 -20.2713 -20.2713 -20.2341 -20.2341 -20.2336 -20.2336 0.2534 0.2534 1.3321 1.3321 2.0865 2.0865 2.1097 2.1097 2.4999 2.4999 2.5005 2.5005 4.2816 4.2816 4.4057 4.4060 k = 0.4306-0.2486 0.3515 ( 20695 PWs) bands (ev): -43.7469 -43.7469 -43.7449 -43.7449 -43.7413 -43.7413 -43.7413 -43.7413 -39.4039 -39.4039 -39.4014 -39.4014 -20.6396 -20.6396 -20.6301 -20.6301 -20.2718 -20.2718 -20.2712 -20.2712 -20.2341 -20.2341 -20.2337 -20.2337 0.3337 0.3337 1.2355 1.2355 2.0732 2.0732 2.0913 2.0913 2.4936 2.4936 2.4940 2.4940 4.3408 4.3408 4.4179 4.4182 k = 0.4444-0.2566 0.3629 ( 20707 PWs) bands (ev): -43.7467 -43.7467 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4037 -39.4037 -39.4017 -39.4017 -20.6387 -20.6387 -20.6311 -20.6311 -20.2716 -20.2716 -20.2712 -20.2712 -20.2341 -20.2341 -20.2338 -20.2338 0.4161 0.4161 1.1394 1.1394 2.0625 2.0625 2.0762 2.0762 2.4884 2.4884 2.4888 2.4888 4.4008 4.4010 4.4281 4.4281 k = 0.4583-0.2646 0.3742 ( 20703 PWs) bands (ev): -43.7465 -43.7465 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4019 -39.4019 -20.6378 -20.6378 -20.6321 -20.6321 -20.2715 -20.2715 -20.2712 -20.2712 -20.2342 -20.2342 -20.2339 -20.2339 0.5005 0.5005 1.0441 1.0441 2.0544 2.0544 2.0642 2.0642 2.4844 2.4844 2.4846 2.4846 4.4358 4.4358 4.4358 4.4364 k = 0.4722-0.2726 0.3856 ( 20679 PWs) bands (ev): -43.7463 -43.7463 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4022 -39.4022 -20.6368 -20.6368 -20.6330 -20.6330 -20.2714 -20.2714 -20.2712 -20.2712 -20.2342 -20.2342 -20.2340 -20.2340 0.5869 0.5869 0.9498 0.9498 2.0490 2.0490 2.0554 2.0554 2.4815 2.4815 2.4817 2.4817 4.4415 4.4415 4.4416 4.4416 k = 0.4861-0.2807 0.3969 ( 20708 PWs) bands (ev): -43.7461 -43.7461 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4029 -39.4029 -39.4024 -39.4024 -20.6359 -20.6359 -20.6340 -20.6340 -20.2713 -20.2713 -20.2712 -20.2712 -20.2341 -20.2341 -20.2340 -20.2340 0.6751 0.6751 0.8567 0.8567 2.0463 2.0463 2.0495 2.0495 2.4798 2.4798 2.4799 2.4799 4.4449 4.4449 4.4449 4.4449 k = 0.5000-0.2887 0.4082 ( 20708 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6350 -20.6350 -20.6350 -20.6350 -20.2712 -20.2712 -20.2712 -20.2712 -20.2341 -20.2341 -20.2341 -20.2341 0.7651 0.7651 0.7651 0.7651 2.0465 2.0465 2.0465 2.0465 2.4793 2.4793 2.4793 2.4793 4.4461 4.4461 4.4461 4.4461 k = 0.5000-0.2887 0.4082 ( 20708 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6350 -20.6350 -20.6350 -20.6350 -20.2712 -20.2712 -20.2712 -20.2712 -20.2341 -20.2341 -20.2341 -20.2341 0.7651 0.7651 0.7651 0.7651 2.0465 2.0465 2.0465 2.0465 2.4793 2.4793 2.4793 2.4793 4.4461 4.4461 4.4461 4.4461 k = 0.5000-0.2726 0.4196 ( 20686 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6350 -20.6350 -20.6349 -20.6349 -20.2721 -20.2721 -20.2704 -20.2704 -20.2349 -20.2349 -20.2333 -20.2333 0.7663 0.7663 0.7664 0.7664 2.0346 2.0346 2.0346 2.0346 2.4923 2.4923 2.4924 2.4924 4.4421 4.4421 4.4429 4.4429 k = 0.5000-0.2566 0.4309 ( 20674 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6351 -20.6351 -20.6348 -20.6348 -20.2728 -20.2728 -20.2695 -20.2695 -20.2357 -20.2357 -20.2326 -20.2326 0.7698 0.7698 0.7700 0.7700 2.0025 2.0025 2.0026 2.0026 2.5278 2.5278 2.5281 2.5281 4.4315 4.4315 4.4330 4.4330 k = 0.5000-0.2406 0.4423 ( 20690 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6352 -20.6352 -20.6347 -20.6347 -20.2736 -20.2736 -20.2686 -20.2686 -20.2366 -20.2366 -20.2319 -20.2319 0.7757 0.7757 0.7760 0.7760 1.9573 1.9573 1.9574 1.9574 2.5788 2.5788 2.5792 2.5792 4.4150 4.4150 4.4169 4.4169 k = 0.5000-0.2245 0.4536 ( 20688 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6352 -20.6352 -20.6347 -20.6347 -20.2743 -20.2743 -20.2676 -20.2676 -20.2374 -20.2374 -20.2313 -20.2313 0.7839 0.7839 0.7843 0.7843 1.9048 1.9048 1.9048 1.9048 2.6396 2.6396 2.6400 2.6400 4.3934 4.3934 4.3957 4.3957 k = 0.5000-0.2085 0.4649 ( 20686 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6353 -20.6353 -20.6346 -20.6346 -20.2750 -20.2750 -20.2666 -20.2666 -20.2384 -20.2384 -20.2307 -20.2307 0.7945 0.7945 0.7950 0.7950 1.8485 1.8485 1.8485 1.8485 2.7064 2.7064 2.7069 2.7069 4.3674 4.3675 4.3698 4.3698 k = 0.5000-0.1925 0.4763 ( 20682 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6354 -20.6354 -20.6345 -20.6345 -20.2756 -20.2756 -20.2656 -20.2656 -20.2393 -20.2393 -20.2301 -20.2301 0.8075 0.8075 0.8080 0.8080 1.7904 1.7904 1.7905 1.7905 2.7771 2.7771 2.7777 2.7777 4.3374 4.3374 4.3397 4.3397 k = 0.5000-0.1764 0.4876 ( 20686 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6354 -20.6354 -20.6345 -20.6345 -20.2762 -20.2762 -20.2646 -20.2646 -20.2403 -20.2403 -20.2296 -20.2296 0.8227 0.8227 0.8234 0.8234 1.7319 1.7319 1.7321 1.7321 2.8505 2.8505 2.8511 2.8511 4.3033 4.3033 4.3056 4.3056 k = 0.5000-0.1604 0.4990 ( 20692 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6355 -20.6355 -20.6344 -20.6344 -20.2767 -20.2767 -20.2635 -20.2635 -20.2413 -20.2413 -20.2291 -20.2291 0.8402 0.8402 0.8410 0.8410 1.6738 1.6738 1.6740 1.6740 2.9257 2.9257 2.9264 2.9264 4.2654 4.2654 4.2675 4.2675 k = 0.5000-0.1443 0.5103 ( 20710 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6355 -20.6355 -20.6344 -20.6344 -20.2772 -20.2772 -20.2625 -20.2625 -20.2423 -20.2423 -20.2287 -20.2287 0.8599 0.8599 0.8608 0.8608 1.6165 1.6165 1.6169 1.6169 3.0021 3.0021 3.0028 3.0028 4.2235 4.2235 4.2255 4.2255 k = 0.5000-0.1283 0.5217 ( 20702 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6356 -20.6356 -20.6343 -20.6343 -20.2776 -20.2776 -20.2614 -20.2614 -20.2433 -20.2433 -20.2283 -20.2283 0.8818 0.8818 0.8828 0.8828 1.5604 1.5604 1.5610 1.5610 3.0792 3.0792 3.0799 3.0799 4.1778 4.1778 4.1796 4.1796 k = 0.5000-0.1123 0.5330 ( 20702 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6356 -20.6356 -20.6343 -20.6343 -20.2780 -20.2780 -20.2603 -20.2603 -20.2443 -20.2443 -20.2280 -20.2280 0.9057 0.9057 0.9070 0.9070 1.5060 1.5060 1.5066 1.5066 3.1567 3.1567 3.1575 3.1575 4.1282 4.1282 4.1299 4.1299 k = 0.5000-0.0962 0.5443 ( 20706 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6357 -20.6357 -20.6342 -20.6342 -20.2784 -20.2784 -20.2592 -20.2592 -20.2454 -20.2454 -20.2277 -20.2277 0.9316 0.9316 0.9331 0.9331 1.4533 1.4533 1.4542 1.4542 3.2343 3.2343 3.2351 3.2351 4.0750 4.0750 4.0764 4.0764 k = 0.5000-0.0802 0.5557 ( 20698 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6357 -20.6357 -20.6342 -20.6342 -20.2787 -20.2787 -20.2581 -20.2581 -20.2465 -20.2465 -20.2274 -20.2274 0.9591 0.9591 0.9609 0.9609 1.4028 1.4028 1.4040 1.4040 3.3117 3.3117 3.3125 3.3125 4.0182 4.0182 4.0195 4.0195 k = 0.5000-0.0642 0.5670 ( 20722 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6357 -20.6357 -20.6342 -20.6342 -20.2789 -20.2789 -20.2570 -20.2570 -20.2475 -20.2475 -20.2272 -20.2272 0.9879 0.9879 0.9901 0.9901 1.3550 1.3550 1.3566 1.3566 3.3884 3.3884 3.3894 3.3894 3.9582 3.9582 3.9594 3.9594 k = 0.5000-0.0481 0.5784 ( 20702 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6357 -20.6357 -20.6342 -20.6342 -20.2791 -20.2791 -20.2559 -20.2559 -20.2486 -20.2486 -20.2270 -20.2270 1.0172 1.0172 1.0199 1.0199 1.3106 1.3106 1.3127 1.3127 3.4643 3.4643 3.4653 3.4653 3.8954 3.8954 3.8964 3.8964 k = 0.5000-0.0321 0.5897 ( 20704 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2792 -20.2792 -20.2549 -20.2549 -20.2496 -20.2496 -20.2269 -20.2269 1.0452 1.0452 1.0487 1.0487 1.2714 1.2714 1.2743 1.2743 3.5387 3.5387 3.5398 3.5398 3.8302 3.8302 3.8311 3.8311 k = 0.5000-0.0160 0.6010 ( 20692 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2793 -20.2793 -20.2540 -20.2540 -20.2505 -20.2505 -20.2269 -20.2269 1.0679 1.0679 1.0724 1.0724 1.2415 1.2415 1.2454 1.2454 3.6102 3.6102 3.6114 3.6114 3.7643 3.7643 3.7650 3.7650 k = 0.5000-0.0000 0.6124 ( 20652 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 1.0773 1.0773 1.0824 1.0824 1.2294 1.2294 1.2339 1.2339 3.6596 3.6596 3.6615 3.6615 3.7167 3.7167 3.7168 3.7168 k = 0.5000-0.0000 0.6124 ( 20652 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 1.0773 1.0773 1.0824 1.0824 1.2294 1.2294 1.2339 1.2339 3.6596 3.6596 3.6615 3.6615 3.7167 3.7167 3.7168 3.7168 k = 0.4904 0.0167 0.6124 ( 20695 PWs) bands (ev): -43.7460 -43.7460 -43.7458 -43.7458 -43.7413 -43.7413 -43.7413 -43.7413 -39.4028 -39.4028 -39.4025 -39.4025 -20.6359 -20.6359 -20.6340 -20.6340 -20.2793 -20.2793 -20.2538 -20.2538 -20.2507 -20.2507 -20.2268 -20.2268 1.0441 1.0441 1.0963 1.0963 1.2091 1.2091 1.2774 1.2774 3.6008 3.6008 3.6583 3.6583 3.7430 3.7430 3.7505 3.7505 k = 0.4808 0.0333 0.6124 ( 20704 PWs) bands (ev): -43.7461 -43.7461 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4029 -39.4029 -39.4024 -39.4024 -20.6361 -20.6361 -20.6338 -20.6338 -20.2793 -20.2793 -20.2543 -20.2543 -20.2502 -20.2502 -20.2269 -20.2269 1.0111 1.0111 1.0873 1.0873 1.1885 1.1885 1.3519 1.3519 3.5163 3.5163 3.6462 3.6462 3.7894 3.7894 3.7945 3.7945 k = 0.4712 0.0500 0.6124 ( 20697 PWs) bands (ev): -43.7461 -43.7461 -43.7456 -43.7456 -43.7413 -43.7413 -43.7413 -43.7413 -39.4030 -39.4030 -39.4023 -39.4023 -20.6364 -20.6364 -20.6334 -20.6334 -20.2792 -20.2792 -20.2548 -20.2548 -20.2497 -20.2497 -20.2269 -20.2269 0.9809 0.9809 1.0710 1.0710 1.1696 1.1696 1.4371 1.4371 3.4273 3.4273 3.6328 3.6328 3.8360 3.8360 3.8402 3.8402 k = 0.4615 0.0666 0.6124 ( 20689 PWs) bands (ev): -43.7462 -43.7462 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4031 -39.4031 -39.4022 -39.4022 -20.6367 -20.6367 -20.6331 -20.6331 -20.2792 -20.2792 -20.2554 -20.2554 -20.2491 -20.2491 -20.2269 -20.2269 0.9534 0.9534 1.0535 1.0535 1.1524 1.1524 1.5268 1.5268 3.3357 3.3357 3.6199 3.6199 3.8809 3.8809 3.8858 3.8858 k = 0.4519 0.0833 0.6124 ( 20697 PWs) bands (ev): -43.7463 -43.7463 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4022 -39.4022 -20.6370 -20.6370 -20.6328 -20.6328 -20.2791 -20.2791 -20.2560 -20.2560 -20.2486 -20.2486 -20.2270 -20.2270 0.9288 0.9288 1.0367 1.0367 1.1371 1.1371 1.6189 1.6189 3.2420 3.2420 3.6078 3.6078 3.9233 3.9233 3.9305 3.9305 k = 0.4423 0.0999 0.6124 ( 20689 PWs) bands (ev): -43.7463 -43.7463 -43.7454 -43.7454 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4021 -39.4021 -20.6373 -20.6373 -20.6326 -20.6326 -20.2791 -20.2791 -20.2565 -20.2565 -20.2481 -20.2481 -20.2271 -20.2271 0.9069 0.9069 1.0213 1.0213 1.1235 1.1235 1.7126 1.7126 3.1470 3.1470 3.5969 3.5969 3.9626 3.9626 3.9740 3.9740 k = 0.4327 0.1166 0.6124 ( 20686 PWs) bands (ev): -43.7464 -43.7464 -43.7454 -43.7454 -43.7413 -43.7413 -43.7413 -43.7413 -39.4033 -39.4033 -39.4020 -39.4020 -20.6375 -20.6375 -20.6323 -20.6323 -20.2790 -20.2790 -20.2570 -20.2570 -20.2476 -20.2476 -20.2271 -20.2271 0.8880 0.8880 1.0076 1.0076 1.1118 1.1118 1.8070 1.8070 3.0511 3.0511 3.5873 3.5873 3.9981 3.9981 4.0157 4.0157 k = 0.4231 0.1332 0.6124 ( 20685 PWs) bands (ev): -43.7464 -43.7464 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4020 -39.4020 -20.6377 -20.6377 -20.6321 -20.6321 -20.2790 -20.2790 -20.2574 -20.2574 -20.2472 -20.2472 -20.2272 -20.2272 0.8719 0.8719 0.9959 0.9959 1.1018 1.1018 1.9018 1.9018 2.9551 2.9551 3.5791 3.5791 4.0294 4.0294 4.0551 4.0551 k = 0.4135 0.1499 0.6124 ( 20690 PWs) bands (ev): -43.7465 -43.7465 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4019 -39.4019 -20.6379 -20.6379 -20.6319 -20.6319 -20.2789 -20.2789 -20.2577 -20.2577 -20.2469 -20.2469 -20.2272 -20.2272 0.8587 0.8587 0.9863 0.9863 1.0937 1.0937 1.9959 1.9959 2.8598 2.8598 3.5723 3.5723 4.0558 4.0558 4.0911 4.0911 k = 0.4038 0.1665 0.6124 ( 20685 PWs) bands (ev): -43.7465 -43.7465 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4019 -39.4019 -20.6380 -20.6380 -20.6318 -20.6318 -20.2788 -20.2788 -20.2580 -20.2580 -20.2466 -20.2466 -20.2273 -20.2273 0.8484 0.8484 0.9787 0.9787 1.0873 1.0873 2.0878 2.0878 2.7668 2.7668 3.5669 3.5669 4.0768 4.0768 4.1226 4.1226 k = 0.3942 0.1832 0.6124 ( 20689 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6381 -20.6381 -20.6317 -20.6317 -20.2788 -20.2788 -20.2582 -20.2582 -20.2464 -20.2464 -20.2273 -20.2273 0.8411 0.8411 0.9733 0.9733 1.0828 1.0828 2.1740 2.1740 2.6798 2.6798 3.5631 3.5631 4.0921 4.0921 4.1476 4.1476 k = 0.3846 0.1999 0.6124 ( 20688 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6317 -20.6317 -20.2788 -20.2788 -20.2583 -20.2583 -20.2463 -20.2463 -20.2273 -20.2273 0.8366 0.8366 0.9700 0.9700 1.0800 1.0800 2.2448 2.2448 2.6085 2.6085 3.5608 3.5608 4.1015 4.1015 4.1641 4.1641 k = 0.3750 0.2165 0.6124 ( 20687 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.3750 0.2165 0.6124 ( 20687 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.3651 0.2108 0.5963 ( 20671 PWs) bands (ev): -43.7466 -43.7466 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4036 -39.4036 -39.4017 -39.4017 -20.6387 -20.6387 -20.6311 -20.6311 -20.2791 -20.2791 -20.2572 -20.2572 -20.2473 -20.2473 -20.2271 -20.2271 0.7824 0.7824 1.0017 1.0017 1.0719 1.0719 2.3127 2.3127 2.5929 2.5929 3.6400 3.6400 4.0780 4.0780 4.1172 4.1172 k = 0.3553 0.2051 0.5801 ( 20679 PWs) bands (ev): -43.7468 -43.7468 -43.7450 -43.7450 -43.7413 -43.7413 -43.7413 -43.7413 -39.4038 -39.4038 -39.4016 -39.4016 -20.6392 -20.6392 -20.6306 -20.6306 -20.2794 -20.2794 -20.2561 -20.2561 -20.2484 -20.2484 -20.2268 -20.2268 0.7126 0.7126 1.0367 1.0367 1.0856 1.0856 2.3520 2.3520 2.6096 2.6096 3.7140 3.7140 4.0524 4.0524 4.0646 4.0646 k = 0.3454 0.1994 0.5640 ( 20685 PWs) bands (ev): -43.7469 -43.7469 -43.7449 -43.7449 -43.7413 -43.7413 -43.7413 -43.7413 -39.4039 -39.4039 -39.4014 -39.4014 -20.6397 -20.6397 -20.6300 -20.6300 -20.2796 -20.2796 -20.2551 -20.2551 -20.2495 -20.2495 -20.2267 -20.2267 0.6353 0.6353 1.0740 1.0740 1.1107 1.1107 2.3937 2.3937 2.6272 2.6272 3.7809 3.7809 4.0123 4.0123 4.0278 4.0278 k = 0.3355 0.1937 0.5479 ( 20665 PWs) bands (ev): -43.7470 -43.7470 -43.7448 -43.7448 -43.7413 -43.7413 -43.7413 -43.7413 -39.4041 -39.4041 -39.4013 -39.4013 -20.6402 -20.6402 -20.6295 -20.6295 -20.2798 -20.2798 -20.2540 -20.2540 -20.2505 -20.2505 -20.2265 -20.2265 0.5554 0.5554 1.1135 1.1135 1.1425 1.1425 2.4377 2.4377 2.6458 2.6458 3.8399 3.8399 3.9605 3.9605 4.0041 4.0041 k = 0.3257 0.1880 0.5318 ( 20669 PWs) bands (ev): -43.7471 -43.7471 -43.7446 -43.7446 -43.7413 -43.7413 -43.7413 -43.7413 -39.4042 -39.4042 -39.4011 -39.4011 -20.6408 -20.6408 -20.6288 -20.6288 -20.2799 -20.2799 -20.2533 -20.2533 -20.2512 -20.2512 -20.2264 -20.2264 0.4750 0.4750 1.1551 1.1551 1.1788 1.1788 2.4839 2.4839 2.6653 2.6653 3.8904 3.8904 3.9094 3.9094 3.9815 3.9815 k = 0.3158 0.1823 0.5157 ( 20683 PWs) bands (ev): -43.7472 -43.7472 -43.7445 -43.7445 -43.7413 -43.7413 -43.7413 -43.7413 -39.4044 -39.4044 -39.4010 -39.4010 -20.6414 -20.6414 -20.6282 -20.6282 -20.2801 -20.2801 -20.2536 -20.2536 -20.2510 -20.2510 -20.2263 -20.2263 0.3952 0.3952 1.1989 1.1989 1.2187 1.2187 2.5320 2.5320 2.6857 2.6857 3.8591 3.8591 3.9322 3.9322 3.9598 3.9598 k = 0.3059 0.1766 0.4996 ( 20675 PWs) bands (ev): -43.7474 -43.7474 -43.7444 -43.7444 -43.7413 -43.7413 -43.7413 -43.7413 -39.4045 -39.4045 -39.4008 -39.4008 -20.6420 -20.6420 -20.6275 -20.6275 -20.2802 -20.2802 -20.2545 -20.2545 -20.2501 -20.2501 -20.2262 -20.2262 0.3165 0.3165 1.2447 1.2447 1.2616 1.2616 2.5820 2.5820 2.7069 2.7069 3.8096 3.8096 3.9389 3.9389 3.9654 3.9654 k = 0.2961 0.1709 0.4835 ( 20667 PWs) bands (ev): -43.7475 -43.7475 -43.7443 -43.7443 -43.7413 -43.7413 -43.7413 -43.7413 -39.4047 -39.4047 -39.4006 -39.4006 -20.6426 -20.6426 -20.6269 -20.6269 -20.2802 -20.2802 -20.2555 -20.2555 -20.2491 -20.2491 -20.2262 -20.2262 0.2393 0.2393 1.2925 1.2925 1.3072 1.3072 2.6335 2.6335 2.7288 2.7288 3.7611 3.7611 3.9192 3.9192 3.9906 3.9906 k = 0.2862 0.1652 0.4673 ( 20667 PWs) bands (ev): -43.7476 -43.7476 -43.7441 -43.7441 -43.7413 -43.7413 -43.7413 -43.7413 -39.4049 -39.4049 -39.4004 -39.4004 -20.6432 -20.6432 -20.6262 -20.6262 -20.2802 -20.2802 -20.2566 -20.2566 -20.2480 -20.2480 -20.2262 -20.2262 0.1639 0.1639 1.3423 1.3423 1.3552 1.3552 2.6863 2.6863 2.7515 2.7515 3.7137 3.7137 3.9003 3.9003 4.0086 4.0086 k = 0.2763 0.1595 0.4512 ( 20667 PWs) bands (ev): -43.7478 -43.7478 -43.7440 -43.7440 -43.7413 -43.7413 -43.7413 -43.7413 -39.4050 -39.4050 -39.4003 -39.4003 -20.6438 -20.6438 -20.6255 -20.6255 -20.2802 -20.2802 -20.2577 -20.2577 -20.2469 -20.2469 -20.2262 -20.2262 0.0903 0.0903 1.3940 1.3940 1.4056 1.4056 2.7401 2.7401 2.7749 2.7749 3.6675 3.6675 3.8824 3.8824 3.9849 3.9849 k = 0.2664 0.1538 0.4351 ( 20679 PWs) bands (ev): -43.7479 -43.7479 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4052 -39.4052 -39.4001 -39.4001 -20.6444 -20.6444 -20.6248 -20.6248 -20.2802 -20.2802 -20.2588 -20.2588 -20.2459 -20.2459 -20.2263 -20.2263 0.0187 0.0187 1.4475 1.4475 1.4581 1.4581 2.7936 2.7936 2.7998 2.7998 3.6224 3.6224 3.8653 3.8653 3.9258 3.9258 k = 0.2566 0.1481 0.4190 ( 20687 PWs) bands (ev): -43.7481 -43.7481 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6450 -20.6450 -20.6240 -20.6240 -20.2801 -20.2801 -20.2599 -20.2599 -20.2449 -20.2449 -20.2264 -20.2264 -0.0507 -0.0507 1.5029 1.5029 1.5127 1.5127 2.8229 2.8229 2.8498 2.8498 3.5786 3.5786 3.8492 3.8492 3.8686 3.8686 k = 0.2467 0.1424 0.4029 ( 20687 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4056 -39.4056 -39.3997 -39.3997 -20.6456 -20.6456 -20.6233 -20.6233 -20.2800 -20.2800 -20.2610 -20.2610 -20.2438 -20.2438 -20.2265 -20.2265 -0.1180 -0.1180 1.5600 1.5600 1.5692 1.5692 2.8478 2.8478 2.9042 2.9042 3.5362 3.5362 3.8130 3.8130 3.8340 3.8340 k = 0.2368 0.1367 0.3868 ( 20691 PWs) bands (ev): -43.7483 -43.7483 -43.7434 -43.7434 -43.7413 -43.7413 -43.7413 -43.7413 -39.4058 -39.4058 -39.3996 -39.3996 -20.6463 -20.6463 -20.6226 -20.6226 -20.2799 -20.2799 -20.2620 -20.2620 -20.2429 -20.2429 -20.2266 -20.2266 -0.1831 -0.1831 1.6188 1.6188 1.6276 1.6276 2.8731 2.8731 2.9579 2.9579 3.4951 3.4951 3.7596 3.7596 3.8194 3.8194 k = 0.2270 0.1310 0.3706 ( 20703 PWs) bands (ev): -43.7485 -43.7485 -43.7433 -43.7433 -43.7413 -43.7413 -43.7413 -43.7413 -39.4059 -39.4059 -39.3994 -39.3994 -20.6469 -20.6469 -20.6218 -20.6218 -20.2798 -20.2798 -20.2631 -20.2631 -20.2419 -20.2419 -20.2267 -20.2267 -0.2458 -0.2458 1.6793 1.6793 1.6878 1.6878 2.8987 2.8987 3.0102 3.0102 3.4554 3.4554 3.7081 3.7081 3.8057 3.8057 k = 0.2171 0.1253 0.3545 ( 20711 PWs) bands (ev): -43.7486 -43.7486 -43.7431 -43.7431 -43.7413 -43.7413 -43.7413 -43.7413 -39.4061 -39.4061 -39.3992 -39.3992 -20.6475 -20.6475 -20.6211 -20.6211 -20.2797 -20.2797 -20.2641 -20.2641 -20.2410 -20.2410 -20.2269 -20.2269 -0.3062 -0.3062 1.7413 1.7413 1.7496 1.7496 2.9244 2.9244 3.0604 3.0604 3.4172 3.4172 3.6587 3.6587 3.7928 3.7928 k = 0.2072 0.1196 0.3384 ( 20701 PWs) bands (ev): -43.7488 -43.7488 -43.7430 -43.7430 -43.7413 -43.7413 -43.7413 -43.7413 -39.4063 -39.4063 -39.3990 -39.3990 -20.6481 -20.6481 -20.6204 -20.6204 -20.2795 -20.2795 -20.2651 -20.2651 -20.2400 -20.2400 -20.2271 -20.2271 -0.3641 -0.3641 1.8048 1.8048 1.8130 1.8130 2.9503 2.9503 3.1076 3.1076 3.3805 3.3805 3.6116 3.6116 3.7806 3.7806 k = 0.1974 0.1140 0.3223 ( 20705 PWs) bands (ev): -43.7489 -43.7489 -43.7429 -43.7429 -43.7413 -43.7413 -43.7413 -43.7413 -39.4064 -39.4064 -39.3989 -39.3989 -20.6486 -20.6486 -20.6196 -20.6196 -20.2793 -20.2793 -20.2661 -20.2661 -20.2392 -20.2392 -20.2273 -20.2273 -0.4197 -0.4197 1.8698 1.8698 1.8778 1.8778 2.9761 2.9761 3.1512 3.1512 3.3453 3.3453 3.5667 3.5667 3.7690 3.7690 k = 0.1875 0.1083 0.3062 ( 20681 PWs) bands (ev): -43.7490 -43.7490 -43.7427 -43.7427 -43.7413 -43.7413 -43.7413 -43.7413 -39.4066 -39.4066 -39.3987 -39.3987 -20.6492 -20.6492 -20.6189 -20.6189 -20.2792 -20.2792 -20.2670 -20.2670 -20.2383 -20.2383 -20.2274 -20.2274 -0.4727 -0.4727 1.9361 1.9361 1.9439 1.9439 3.0020 3.0020 3.1902 3.1902 3.3117 3.3117 3.5245 3.5245 3.7581 3.7581 k = 0.1776 0.1026 0.2901 ( 20693 PWs) bands (ev): -43.7492 -43.7492 -43.7426 -43.7426 -43.7413 -43.7413 -43.7413 -43.7413 -39.4068 -39.4068 -39.3986 -39.3986 -20.6498 -20.6498 -20.6182 -20.6182 -20.2790 -20.2790 -20.2679 -20.2679 -20.2375 -20.2375 -20.2276 -20.2276 -0.5232 -0.5232 2.0037 2.0037 2.0111 2.0111 3.0276 3.0276 3.2236 3.2236 3.2797 3.2797 3.4851 3.4851 3.7478 3.7478 k = 0.1678 0.0969 0.2740 ( 20671 PWs) bands (ev): -43.7493 -43.7493 -43.7425 -43.7425 -43.7413 -43.7413 -43.7413 -43.7413 -39.4069 -39.4069 -39.3984 -39.3984 -20.6503 -20.6503 -20.6175 -20.6175 -20.2788 -20.2788 -20.2688 -20.2688 -20.2367 -20.2367 -20.2278 -20.2278 -0.5712 -0.5712 2.0724 2.0724 2.0793 2.0793 3.0530 3.0530 3.2477 3.2477 3.2522 3.2522 3.4492 3.4492 3.7381 3.7381 k = 0.1579 0.0912 0.2578 ( 20667 PWs) bands (ev): -43.7494 -43.7494 -43.7424 -43.7424 -43.7413 -43.7413 -43.7413 -43.7413 -39.4071 -39.4071 -39.3982 -39.3982 -20.6508 -20.6508 -20.6169 -20.6169 -20.2786 -20.2786 -20.2696 -20.2696 -20.2360 -20.2360 -20.2280 -20.2280 -0.6166 -0.6166 2.1422 2.1422 2.1482 2.1482 3.0779 3.0779 3.2203 3.2203 3.2700 3.2700 3.4180 3.4180 3.7289 3.7289 k = 0.1480 0.0855 0.2417 ( 20663 PWs) bands (ev): -43.7495 -43.7495 -43.7422 -43.7422 -43.7413 -43.7413 -43.7413 -43.7413 -39.4072 -39.4072 -39.3981 -39.3981 -20.6513 -20.6513 -20.6162 -20.6162 -20.2784 -20.2784 -20.2704 -20.2704 -20.2353 -20.2353 -20.2282 -20.2282 -0.6594 -0.6594 2.2130 2.2130 2.2177 2.2177 3.1024 3.1024 3.1931 3.1931 3.2793 3.2793 3.3934 3.3934 3.7202 3.7202 k = 0.1382 0.0798 0.2256 ( 20653 PWs) bands (ev): -43.7496 -43.7496 -43.7421 -43.7421 -43.7413 -43.7413 -43.7413 -43.7413 -39.4074 -39.4074 -39.3980 -39.3980 -20.6517 -20.6517 -20.6156 -20.6156 -20.2782 -20.2782 -20.2712 -20.2712 -20.2347 -20.2347 -20.2284 -20.2284 -0.6995 -0.6995 2.2844 2.2844 2.2875 2.2875 3.1263 3.1263 3.1677 3.1677 3.2770 3.2770 3.3777 3.3777 3.7120 3.7120 k = 0.1283 0.0741 0.2095 ( 20649 PWs) bands (ev): -43.7497 -43.7497 -43.7420 -43.7420 -43.7413 -43.7413 -43.7413 -43.7413 -39.4075 -39.4075 -39.3978 -39.3978 -20.6522 -20.6522 -20.6151 -20.6151 -20.2780 -20.2780 -20.2719 -20.2719 -20.2340 -20.2340 -20.2286 -20.2286 -0.7370 -0.7370 2.3560 2.3560 2.3578 2.3578 3.1438 3.1438 3.1496 3.1496 3.2643 3.2643 3.3700 3.3700 3.7042 3.7042 k = 0.1184 0.0684 0.1934 ( 20641 PWs) bands (ev): -43.7498 -43.7498 -43.7419 -43.7419 -43.7413 -43.7413 -43.7413 -43.7413 -39.4076 -39.4076 -39.3977 -39.3977 -20.6526 -20.6526 -20.6145 -20.6145 -20.2778 -20.2778 -20.2725 -20.2725 -20.2335 -20.2335 -20.2288 -20.2288 -0.7717 -0.7717 2.4260 2.4260 2.4297 2.4297 3.1218 3.1218 3.1718 3.1718 3.2461 3.2461 3.3664 3.3664 3.6968 3.6968 k = 0.1086 0.0627 0.1773 ( 20641 PWs) bands (ev): -43.7499 -43.7499 -43.7418 -43.7418 -43.7413 -43.7413 -43.7413 -43.7413 -39.4077 -39.4077 -39.3976 -39.3976 -20.6530 -20.6530 -20.6140 -20.6140 -20.2776 -20.2776 -20.2732 -20.2732 -20.2329 -20.2329 -20.2290 -20.2290 -0.8038 -0.8038 2.4948 2.4948 2.5022 2.5022 3.1014 3.1014 3.1931 3.1931 3.2264 3.2264 3.3635 3.3635 3.6898 3.6898 k = 0.0987 0.0570 0.1612 ( 20651 PWs) bands (ev): -43.7500 -43.7500 -43.7418 -43.7418 -43.7413 -43.7413 -43.7413 -43.7413 -39.4078 -39.4078 -39.3975 -39.3975 -20.6533 -20.6533 -20.6135 -20.6135 -20.2775 -20.2775 -20.2737 -20.2737 -20.2325 -20.2325 -20.2292 -20.2292 -0.8332 -0.8332 2.5622 2.5622 2.5745 2.5745 3.0828 3.0828 3.2072 3.2072 3.2137 3.2137 3.3600 3.3600 3.6832 3.6833 k = 0.0888 0.0513 0.1450 ( 20643 PWs) bands (ev): -43.7501 -43.7501 -43.7417 -43.7417 -43.7413 -43.7413 -43.7413 -43.7413 -39.4079 -39.4079 -39.3974 -39.3974 -20.6537 -20.6537 -20.6131 -20.6131 -20.2773 -20.2773 -20.2743 -20.2743 -20.2320 -20.2320 -20.2294 -20.2294 -0.8598 -0.8598 2.6280 2.6280 2.6460 2.6460 3.0659 3.0659 3.1908 3.1908 3.2325 3.2325 3.3558 3.3558 3.6770 3.6770 k = 0.0789 0.0456 0.1289 ( 20627 PWs) bands (ev): -43.7502 -43.7502 -43.7416 -43.7416 -43.7413 -43.7413 -43.7413 -43.7413 -39.4080 -39.4080 -39.3973 -39.3973 -20.6539 -20.6539 -20.6127 -20.6127 -20.2771 -20.2771 -20.2747 -20.2747 -20.2316 -20.2316 -20.2295 -20.2295 -0.8836 -0.8836 2.6913 2.6913 2.7158 2.7158 3.0507 3.0507 3.1773 3.1773 3.2501 3.2501 3.3509 3.3509 3.6712 3.6713 k = 0.0691 0.0399 0.1128 ( 20619 PWs) bands (ev): -43.7502 -43.7502 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4081 -39.4081 -39.3972 -39.3972 -20.6542 -20.6542 -20.6123 -20.6123 -20.2770 -20.2770 -20.2752 -20.2752 -20.2313 -20.2313 -20.2296 -20.2296 -0.9047 -0.9047 2.7516 2.7516 2.7825 2.7825 3.0374 3.0374 3.1681 3.1681 3.2661 3.2661 3.3456 3.3456 3.6659 3.6659 k = 0.0592 0.0342 0.0967 ( 20619 PWs) bands (ev): -43.7503 -43.7503 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6544 -20.6544 -20.6120 -20.6120 -20.2769 -20.2769 -20.2755 -20.2755 -20.2310 -20.2310 -20.2298 -20.2298 -0.9230 -0.9230 2.8079 2.8079 2.8442 2.8442 3.0258 3.0258 3.1648 3.1648 3.2805 3.2805 3.3403 3.3403 3.6610 3.6610 k = 0.0493 0.0285 0.0806 ( 20629 PWs) bands (ev): -43.7503 -43.7503 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6546 -20.6546 -20.6117 -20.6117 -20.2768 -20.2768 -20.2758 -20.2758 -20.2307 -20.2307 -20.2299 -20.2299 -0.9385 -0.9385 2.8591 2.8591 2.8977 2.8977 3.0160 3.0160 3.1699 3.1699 3.2930 3.2930 3.3354 3.3354 3.6567 3.6567 k = 0.0395 0.0228 0.0645 ( 20639 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6548 -20.6548 -20.6115 -20.6115 -20.2767 -20.2767 -20.2761 -20.2761 -20.2305 -20.2305 -20.2300 -20.2300 -0.9512 -0.9512 2.9040 2.9040 2.9394 2.9394 3.0080 3.0080 3.1858 3.1858 3.3036 3.3036 3.3310 3.3310 3.6529 3.6529 k = 0.0296 0.0171 0.0483 ( 20645 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6549 -20.6549 -20.6113 -20.6113 -20.2766 -20.2766 -20.2763 -20.2763 -20.2303 -20.2303 -20.2300 -20.2300 -0.9610 -0.9610 2.9412 2.9412 2.9675 2.9675 3.0019 3.0019 3.2121 3.2121 3.3119 3.3119 3.3274 3.3274 3.6497 3.6497 k = 0.0197 0.0114 0.0322 ( 20661 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6550 -20.6550 -20.6112 -20.6112 -20.2766 -20.2766 -20.2764 -20.2764 -20.2302 -20.2302 -20.2301 -20.2301 -0.9681 -0.9681 2.9688 2.9688 2.9837 2.9837 2.9979 2.9979 3.2435 3.2435 3.3180 3.3180 3.3248 3.3248 3.6469 3.6469 k = 0.0099 0.0057 0.0161 ( 20657 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3970 -39.3970 -20.6551 -20.6551 -20.6111 -20.6111 -20.2766 -20.2766 -20.2765 -20.2765 -20.2301 -20.2301 -20.2301 -20.2301 -0.9723 -0.9723 2.9840 2.9840 2.9926 2.9926 2.9964 2.9964 3.2698 3.2698 3.3217 3.3217 3.3234 3.3234 3.6436 3.6436 k = 0.0000 0.0000 0.0000 ( 20539 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3969 -39.3969 -20.6551 -20.6551 -20.6111 -20.6111 -20.2766 -20.2766 -20.2766 -20.2766 -20.2301 -20.2301 -20.2301 -20.2301 -0.9737 -0.9737 2.9873 2.9873 2.9966 2.9966 2.9966 2.9966 3.2803 3.2803 3.3230 3.3230 3.3230 3.3230 3.6403 3.6403 k = 0.0000 0.0000 0.0000 ( 20539 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3969 -39.3969 -20.6551 -20.6551 -20.6111 -20.6111 -20.2766 -20.2766 -20.2766 -20.2766 -20.2301 -20.2301 -20.2301 -20.2301 -0.9737 -0.9737 2.9873 2.9873 2.9966 2.9966 2.9966 2.9966 3.2803 3.2803 3.3230 3.3230 3.3230 3.3230 3.6403 3.6403 k = 0.0161 0.0093 0.0066 ( 20647 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4084 -39.4084 -39.3970 -39.3970 -20.6551 -20.6551 -20.6111 -20.6111 -20.2766 -20.2766 -20.2765 -20.2765 -20.2301 -20.2301 -20.2301 -20.2301 -0.9723 -0.9723 2.9835 2.9835 2.9931 2.9931 2.9964 2.9964 3.2699 3.2699 3.3225 3.3225 3.3225 3.3225 3.6434 3.6435 k = 0.0323 0.0186 0.0132 ( 20653 PWs) bands (ev): -43.7504 -43.7504 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6550 -20.6550 -20.6112 -20.6112 -20.2766 -20.2766 -20.2764 -20.2764 -20.2302 -20.2302 -20.2301 -20.2301 -0.9681 -0.9681 2.9636 2.9636 2.9905 2.9905 2.9960 2.9960 3.2444 3.2444 3.3212 3.3212 3.3213 3.3213 3.6478 3.6480 k = 0.0484 0.0279 0.0198 ( 20659 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6549 -20.6549 -20.6113 -20.6113 -20.2767 -20.2767 -20.2763 -20.2763 -20.2303 -20.2303 -20.2300 -20.2300 -0.9610 -0.9610 2.9258 2.9258 2.9894 2.9894 2.9954 2.9954 3.2144 3.2144 3.3191 3.3191 3.3192 3.3192 3.6539 3.6539 k = 0.0645 0.0372 0.0263 ( 20641 PWs) bands (ev): -43.7504 -43.7504 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4083 -39.4083 -39.3970 -39.3970 -20.6548 -20.6548 -20.6115 -20.6115 -20.2768 -20.2768 -20.2760 -20.2760 -20.2305 -20.2305 -20.2299 -20.2299 -0.9511 -0.9511 2.8719 2.8719 2.9883 2.9883 2.9944 2.9944 3.1867 3.1867 3.3163 3.3163 3.3166 3.3166 3.6621 3.6625 k = 0.0806 0.0466 0.0329 ( 20635 PWs) bands (ev): -43.7503 -43.7503 -43.7414 -43.7414 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6546 -20.6546 -20.6117 -20.6117 -20.2769 -20.2769 -20.2758 -20.2758 -20.2308 -20.2308 -20.2298 -20.2298 -0.9384 -0.9384 2.8043 2.8043 2.9871 2.9871 2.9932 2.9932 3.1634 3.1634 3.3131 3.3131 3.3135 3.3135 3.6722 3.6724 k = 0.0968 0.0559 0.0395 ( 20620 PWs) bands (ev): -43.7503 -43.7503 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4082 -39.4082 -39.3971 -39.3971 -20.6544 -20.6544 -20.6120 -20.6120 -20.2770 -20.2770 -20.2754 -20.2754 -20.2311 -20.2311 -20.2297 -20.2297 -0.9229 -0.9229 2.7265 2.7265 2.9856 2.9856 2.9917 2.9917 3.1440 3.1440 3.3094 3.3094 3.3100 3.3100 3.6841 3.6851 k = 0.1129 0.0652 0.0461 ( 20629 PWs) bands (ev): -43.7502 -43.7502 -43.7415 -43.7415 -43.7413 -43.7413 -43.7413 -43.7413 -39.4081 -39.4081 -39.3972 -39.3972 -20.6542 -20.6542 -20.6123 -20.6123 -20.2771 -20.2771 -20.2750 -20.2750 -20.2314 -20.2314 -20.2295 -20.2295 -0.9046 -0.9046 2.6413 2.6413 2.9838 2.9838 2.9900 2.9900 3.1275 3.1275 3.3056 3.3056 3.3065 3.3065 3.6981 3.7030 k = 0.1290 0.0745 0.0527 ( 20629 PWs) bands (ev): -43.7502 -43.7502 -43.7416 -43.7416 -43.7413 -43.7413 -43.7413 -43.7413 -39.4080 -39.4080 -39.3973 -39.3973 -20.6539 -20.6539 -20.6127 -20.6127 -20.2773 -20.2773 -20.2746 -20.2746 -20.2318 -20.2318 -20.2294 -20.2294 -0.8835 -0.8835 2.5510 2.5510 2.9819 2.9819 2.9880 2.9880 3.1129 3.1129 3.3017 3.3017 3.3028 3.3028 3.7126 3.7160 k = 0.1452 0.0838 0.0593 ( 20653 PWs) bands (ev): -43.7501 -43.7501 -43.7417 -43.7417 -43.7413 -43.7413 -43.7413 -43.7413 -39.4079 -39.4079 -39.3974 -39.3974 -20.6537 -20.6537 -20.6130 -20.6130 -20.2775 -20.2775 -20.2740 -20.2740 -20.2322 -20.2322 -20.2292 -20.2292 -0.8597 -0.8597 2.4570 2.4570 2.9797 2.9797 2.9857 2.9857 3.0999 3.0999 3.2978 3.2978 3.2993 3.2993 3.7287 3.7291 k = 0.1613 0.0931 0.0658 ( 20638 PWs) bands (ev): -43.7500 -43.7500 -43.7417 -43.7417 -43.7413 -43.7413 -43.7413 -43.7413 -39.4078 -39.4078 -39.3975 -39.3975 -20.6533 -20.6533 -20.6135 -20.6135 -20.2777 -20.2777 -20.2735 -20.2735 -20.2327 -20.2327 -20.2290 -20.2290 -0.8331 -0.8331 2.3605 2.3605 2.9774 2.9774 2.9832 2.9832 3.0882 3.0882 3.2939 3.2939 3.2960 3.2960 3.7460 3.7466 k = 0.1774 0.1024 0.0724 ( 20653 PWs) bands (ev): -43.7499 -43.7499 -43.7418 -43.7418 -43.7413 -43.7413 -43.7413 -43.7413 -39.4077 -39.4077 -39.3976 -39.3976 -20.6530 -20.6530 -20.6140 -20.6140 -20.2779 -20.2779 -20.2728 -20.2728 -20.2332 -20.2332 -20.2288 -20.2288 -0.8037 -0.8037 2.2622 2.2622 2.9749 2.9749 2.9806 2.9806 3.0778 3.0778 3.2903 3.2903 3.2928 3.2928 3.7640 3.7640 k = 0.1935 0.1117 0.0790 ( 20683 PWs) bands (ev): -43.7498 -43.7498 -43.7419 -43.7419 -43.7413 -43.7413 -43.7413 -43.7413 -39.4076 -39.4076 -39.3977 -39.3977 -20.6526 -20.6526 -20.6145 -20.6145 -20.2781 -20.2781 -20.2722 -20.2722 -20.2338 -20.2338 -20.2286 -20.2286 -0.7717 -0.7717 2.1627 2.1627 2.9723 2.9723 2.9778 2.9778 3.0687 3.0687 3.2867 3.2867 3.2899 3.2899 3.7829 3.7831 k = 0.2097 0.1211 0.0856 ( 20689 PWs) bands (ev): -43.7498 -43.7498 -43.7420 -43.7420 -43.7413 -43.7413 -43.7413 -43.7413 -39.4075 -39.4075 -39.3978 -39.3978 -20.6522 -20.6522 -20.6150 -20.6150 -20.2783 -20.2783 -20.2715 -20.2715 -20.2344 -20.2344 -20.2284 -20.2284 -0.7370 -0.7370 2.0624 2.0624 2.9696 2.9696 2.9748 2.9748 3.0611 3.0611 3.2834 3.2834 3.2872 3.2872 3.8025 3.8027 k = 0.2258 0.1304 0.0922 ( 20692 PWs) bands (ev): -43.7496 -43.7496 -43.7421 -43.7421 -43.7413 -43.7413 -43.7413 -43.7413 -39.4074 -39.4074 -39.3979 -39.3979 -20.6518 -20.6518 -20.6156 -20.6156 -20.2786 -20.2786 -20.2707 -20.2707 -20.2351 -20.2351 -20.2281 -20.2281 -0.6996 -0.6996 1.9618 1.9618 2.9668 2.9668 2.9718 2.9718 3.0550 3.0550 3.2803 3.2803 3.2848 3.2848 3.8226 3.8230 k = 0.2419 0.1397 0.0988 ( 20689 PWs) bands (ev): -43.7495 -43.7495 -43.7422 -43.7422 -43.7413 -43.7413 -43.7413 -43.7413 -39.4072 -39.4072 -39.3981 -39.3981 -20.6513 -20.6513 -20.6162 -20.6162 -20.2788 -20.2788 -20.2699 -20.2699 -20.2358 -20.2358 -20.2279 -20.2279 -0.6597 -0.6597 1.8612 1.8612 2.9641 2.9641 2.9688 2.9688 3.0506 3.0506 3.2773 3.2773 3.2826 3.2826 3.8434 3.8448 k = 0.2581 0.1490 0.1054 ( 20674 PWs) bands (ev): -43.7494 -43.7494 -43.7423 -43.7423 -43.7413 -43.7413 -43.7413 -43.7413 -39.4071 -39.4071 -39.3982 -39.3982 -20.6509 -20.6509 -20.6168 -20.6168 -20.2790 -20.2790 -20.2690 -20.2690 -20.2365 -20.2365 -20.2277 -20.2277 -0.6172 -0.6172 1.7609 1.7609 2.9614 2.9614 2.9657 2.9657 3.0479 3.0479 3.2745 3.2745 3.2806 3.2806 3.8639 3.8670 k = 0.2742 0.1583 0.1119 ( 20680 PWs) bands (ev): -43.7493 -43.7493 -43.7424 -43.7424 -43.7413 -43.7413 -43.7413 -43.7413 -39.4070 -39.4070 -39.3984 -39.3984 -20.6504 -20.6504 -20.6174 -20.6174 -20.2793 -20.2793 -20.2682 -20.2682 -20.2373 -20.2373 -20.2275 -20.2275 -0.5721 -0.5721 1.6611 1.6611 2.9587 2.9587 2.9627 2.9627 3.0470 3.0470 3.2719 3.2719 3.2788 3.2788 3.8849 3.8866 k = 0.2903 0.1676 0.1185 ( 20692 PWs) bands (ev): -43.7492 -43.7492 -43.7426 -43.7426 -43.7413 -43.7413 -43.7413 -43.7413 -39.4068 -39.4068 -39.3985 -39.3985 -20.6499 -20.6499 -20.6180 -20.6180 -20.2795 -20.2795 -20.2673 -20.2673 -20.2381 -20.2381 -20.2272 -20.2272 -0.5246 -0.5246 1.5620 1.5620 2.9562 2.9562 2.9598 2.9598 3.0478 3.0478 3.2694 3.2694 3.2771 3.2771 3.9058 3.9061 k = 0.3065 0.1769 0.1251 ( 20698 PWs) bands (ev): -43.7491 -43.7491 -43.7427 -43.7427 -43.7413 -43.7413 -43.7413 -43.7413 -39.4067 -39.4067 -39.3986 -39.3986 -20.6494 -20.6494 -20.6186 -20.6186 -20.2797 -20.2797 -20.2663 -20.2663 -20.2389 -20.2389 -20.2270 -20.2270 -0.4747 -0.4747 1.4639 1.4639 2.9538 2.9538 2.9570 2.9570 3.0505 3.0505 3.2670 3.2670 3.2756 3.2756 3.9267 3.9279 k = 0.3226 0.1862 0.1317 ( 20710 PWs) bands (ev): -43.7490 -43.7490 -43.7428 -43.7428 -43.7413 -43.7413 -43.7413 -43.7413 -39.4065 -39.4065 -39.3988 -39.3988 -20.6489 -20.6489 -20.6192 -20.6192 -20.2799 -20.2799 -20.2654 -20.2654 -20.2398 -20.2398 -20.2268 -20.2268 -0.4225 -0.4225 1.3669 1.3669 2.9515 2.9515 2.9544 2.9544 3.0550 3.0550 3.2648 3.2648 3.2741 3.2741 3.9468 3.9479 k = 0.3387 0.1956 0.1383 ( 20701 PWs) bands (ev): -43.7489 -43.7489 -43.7429 -43.7429 -43.7413 -43.7413 -43.7413 -43.7413 -39.4064 -39.4064 -39.3989 -39.3989 -20.6485 -20.6485 -20.6199 -20.6199 -20.2801 -20.2801 -20.2644 -20.2644 -20.2407 -20.2407 -20.2266 -20.2266 -0.3681 -0.3681 1.2713 1.2713 2.9494 2.9494 2.9519 2.9519 3.0612 3.0612 3.2626 3.2626 3.2728 3.2728 3.9602 3.9603 k = 0.3548 0.2049 0.1449 ( 20704 PWs) bands (ev): -43.7488 -43.7488 -43.7430 -43.7430 -43.7413 -43.7413 -43.7413 -43.7413 -39.4063 -39.4063 -39.3991 -39.3991 -20.6480 -20.6480 -20.6204 -20.6204 -20.2803 -20.2803 -20.2634 -20.2634 -20.2416 -20.2416 -20.2265 -20.2265 -0.3117 -0.3117 1.1774 1.1774 2.9475 2.9475 2.9496 2.9496 3.0689 3.0689 3.2606 3.2606 3.2716 3.2716 3.9201 3.9202 k = 0.3710 0.2142 0.1514 ( 20698 PWs) bands (ev): -43.7486 -43.7486 -43.7431 -43.7431 -43.7413 -43.7413 -43.7413 -43.7413 -39.4061 -39.4061 -39.3992 -39.3992 -20.6475 -20.6475 -20.6210 -20.6210 -20.2804 -20.2804 -20.2624 -20.2624 -20.2425 -20.2425 -20.2263 -20.2263 -0.2534 -0.2534 1.0853 1.0853 2.9458 2.9458 2.9476 2.9476 3.0781 3.0781 3.2588 3.2588 3.2705 3.2705 3.8790 3.8790 k = 0.3871 0.2235 0.1580 ( 20716 PWs) bands (ev): -43.7485 -43.7485 -43.7432 -43.7432 -43.7413 -43.7413 -43.7413 -43.7413 -39.4060 -39.4060 -39.3993 -39.3993 -20.6471 -20.6471 -20.6215 -20.6215 -20.2806 -20.2806 -20.2614 -20.2614 -20.2434 -20.2434 -20.2262 -20.2262 -0.1935 -0.1935 0.9955 0.9955 2.9443 2.9443 2.9457 2.9457 3.0883 3.0883 3.2571 3.2571 3.2694 3.2694 3.8389 3.8389 k = 0.4032 0.2328 0.1646 ( 20711 PWs) bands (ev): -43.7484 -43.7484 -43.7433 -43.7433 -43.7413 -43.7413 -43.7413 -43.7413 -39.4059 -39.4059 -39.3994 -39.3994 -20.6467 -20.6467 -20.6220 -20.6220 -20.2807 -20.2807 -20.2605 -20.2605 -20.2443 -20.2443 -20.2260 -20.2260 -0.1324 -0.1324 0.9083 0.9083 2.9430 2.9430 2.9441 2.9441 3.0992 3.0992 3.2556 3.2556 3.2685 3.2685 3.8010 3.8010 k = 0.4194 0.2421 0.1712 ( 20711 PWs) bands (ev): -43.7484 -43.7484 -43.7434 -43.7434 -43.7413 -43.7413 -43.7413 -43.7413 -39.4058 -39.4058 -39.3995 -39.3995 -20.6463 -20.6463 -20.6225 -20.6225 -20.2808 -20.2808 -20.2595 -20.2595 -20.2452 -20.2452 -20.2259 -20.2259 -0.0707 -0.0707 0.8246 0.8246 2.9419 2.9419 2.9428 2.9428 3.1103 3.1103 3.2543 3.2543 3.2677 3.2677 3.7662 3.7662 k = 0.4355 0.2514 0.1778 ( 20705 PWs) bands (ev): -43.7483 -43.7483 -43.7435 -43.7435 -43.7413 -43.7413 -43.7413 -43.7413 -39.4057 -39.4057 -39.3996 -39.3996 -20.6460 -20.6460 -20.6228 -20.6228 -20.2809 -20.2809 -20.2587 -20.2587 -20.2460 -20.2460 -20.2258 -20.2258 -0.0097 -0.0097 0.7454 0.7454 2.9410 2.9410 2.9417 2.9417 3.1210 3.1210 3.2532 3.2532 3.2670 3.2670 3.7356 3.7356 k = 0.4516 0.2607 0.1844 ( 20699 PWs) bands (ev): -43.7482 -43.7482 -43.7435 -43.7435 -43.7413 -43.7413 -43.7413 -43.7413 -39.4056 -39.4056 -39.3997 -39.3997 -20.6458 -20.6458 -20.6231 -20.6231 -20.2810 -20.2810 -20.2579 -20.2579 -20.2467 -20.2467 -20.2258 -20.2258 0.0488 0.0488 0.6728 0.6728 2.9403 2.9403 2.9408 2.9408 3.1306 3.1306 3.2523 3.2523 3.2665 3.2665 3.7102 3.7102 k = 0.4677 0.2701 0.1910 ( 20684 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4056 -39.4056 -39.3998 -39.3998 -20.6456 -20.6456 -20.6234 -20.6234 -20.2810 -20.2810 -20.2572 -20.2572 -20.2473 -20.2473 -20.2257 -20.2257 0.1008 0.1008 0.6106 0.6106 2.9398 2.9398 2.9402 2.9402 3.1382 3.1382 3.2517 3.2517 3.2661 3.2661 3.6911 3.6911 k = 0.4839 0.2794 0.1975 ( 20696 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6455 -20.6455 -20.6235 -20.6235 -20.2811 -20.2811 -20.2568 -20.2568 -20.2478 -20.2478 -20.2257 -20.2257 0.1394 0.1394 0.5659 0.5659 2.9395 2.9395 2.9398 2.9398 3.1431 3.1431 3.2513 3.2513 3.2658 3.2658 3.6792 3.6792 k = 0.5000 0.2887 0.2041 ( 20678 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6235 -20.6235 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1542 0.1542 0.5491 0.5491 2.9394 2.9394 2.9397 2.9397 3.1449 3.1449 3.2512 3.2512 3.2658 3.2658 3.6752 3.6752 k = 0.5000 0.2887 0.2041 ( 20678 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6235 -20.6235 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1542 0.1542 0.5491 0.5491 2.9394 2.9394 2.9397 2.9397 3.1449 3.1449 3.2512 3.2512 3.2658 3.2658 3.6752 3.6752 k = 0.5057 0.2723 0.2134 ( 20696 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1557 0.1557 0.5501 0.5501 2.9091 2.9091 2.9360 2.9360 3.1704 3.1704 3.2445 3.2445 3.2659 3.2659 3.6908 3.6908 k = 0.5114 0.2559 0.2227 ( 20682 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2566 -20.2566 -20.2480 -20.2480 -20.2257 -20.2257 0.1603 0.1603 0.5532 0.5532 2.8429 2.8429 2.9258 2.9258 3.1859 3.1859 3.2540 3.2540 3.2781 3.2781 3.7322 3.7322 k = 0.5170 0.2395 0.2320 ( 20686 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3999 -39.3999 -20.6453 -20.6453 -20.6237 -20.6237 -20.2810 -20.2810 -20.2565 -20.2565 -20.2480 -20.2480 -20.2257 -20.2257 0.1679 0.1679 0.5584 0.5584 2.7639 2.7639 2.9106 2.9106 3.1401 3.1401 3.2985 3.2985 3.3200 3.3200 3.7888 3.7888 k = 0.5227 0.2231 0.2412 ( 20685 PWs) bands (ev): -43.7481 -43.7481 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6451 -20.6451 -20.6239 -20.6239 -20.2810 -20.2810 -20.2564 -20.2564 -20.2481 -20.2481 -20.2257 -20.2257 0.1786 0.1786 0.5656 0.5656 2.6791 2.6791 2.8918 2.8918 3.0814 3.0814 3.3260 3.3260 3.3946 3.3946 3.8527 3.8527 k = 0.5284 0.2067 0.2505 ( 20691 PWs) bands (ev): -43.7480 -43.7480 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6450 -20.6450 -20.6241 -20.6241 -20.2810 -20.2810 -20.2563 -20.2563 -20.2483 -20.2483 -20.2257 -20.2257 0.1923 0.1923 0.5749 0.5749 2.5907 2.5907 2.8710 2.8710 3.0191 3.0191 3.3580 3.3580 3.4712 3.4712 3.9181 3.9181 k = 0.5341 0.1903 0.2598 ( 20688 PWs) bands (ev): -43.7480 -43.7480 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4000 -39.4000 -20.6447 -20.6447 -20.6243 -20.6243 -20.2809 -20.2809 -20.2561 -20.2561 -20.2484 -20.2484 -20.2258 -20.2258 0.2090 0.2090 0.5862 0.5862 2.4998 2.4998 2.8489 2.8489 2.9564 2.9564 3.3935 3.3935 3.5483 3.5483 3.9776 3.9776 k = 0.5398 0.1739 0.2691 ( 20693 PWs) bands (ev): -43.7479 -43.7479 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4001 -39.4001 -20.6445 -20.6445 -20.6246 -20.6246 -20.2808 -20.2808 -20.2560 -20.2560 -20.2486 -20.2486 -20.2258 -20.2258 0.2288 0.2288 0.5996 0.5996 2.4067 2.4067 2.8264 2.8264 2.8947 2.8947 3.4318 3.4318 3.6247 3.6247 4.0136 4.0137 k = 0.5455 0.1575 0.2784 ( 20697 PWs) bands (ev): -43.7479 -43.7479 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4052 -39.4052 -39.4001 -39.4001 -20.6442 -20.6442 -20.6250 -20.6250 -20.2807 -20.2807 -20.2558 -20.2558 -20.2488 -20.2488 -20.2259 -20.2259 0.2515 0.2515 0.6150 0.6150 2.3120 2.3120 2.8039 2.8039 2.8349 2.8349 3.4724 3.4724 3.6997 3.6997 4.0206 4.0206 k = 0.5511 0.1411 0.2876 ( 20695 PWs) bands (ev): -43.7478 -43.7478 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4051 -39.4051 -39.4002 -39.4002 -20.6439 -20.6439 -20.6253 -20.6253 -20.2807 -20.2807 -20.2556 -20.2556 -20.2490 -20.2490 -20.2259 -20.2259 0.2772 0.2772 0.6325 0.6325 2.2160 2.2160 2.7758 2.7758 2.7833 2.7833 3.5150 3.5150 3.7713 3.7713 4.0178 4.0178 k = 0.5568 0.1247 0.2969 ( 20701 PWs) bands (ev): -43.7477 -43.7477 -43.7440 -43.7440 -43.7413 -43.7413 -43.7413 -43.7413 -39.4050 -39.4050 -39.4003 -39.4003 -20.6436 -20.6436 -20.6257 -20.6257 -20.2806 -20.2806 -20.2554 -20.2554 -20.2492 -20.2492 -20.2260 -20.2260 0.3059 0.3059 0.6519 0.6519 2.1190 2.1190 2.7217 2.7217 2.7607 2.7607 3.5593 3.5593 3.8351 3.8351 4.0168 4.0169 k = 0.5625 0.1083 0.3062 ( 20701 PWs) bands (ev): -43.7477 -43.7477 -43.7441 -43.7441 -43.7413 -43.7413 -43.7413 -43.7413 -39.4049 -39.4049 -39.4004 -39.4004 -20.6432 -20.6432 -20.6261 -20.6261 -20.2805 -20.2805 -20.2552 -20.2552 -20.2493 -20.2493 -20.2261 -20.2261 0.3375 0.3375 0.6735 0.6735 2.0214 2.0214 2.6694 2.6694 2.7399 2.7399 3.6049 3.6049 3.8803 3.8803 4.0301 4.0302 k = 0.5682 0.0919 0.3155 ( 20701 PWs) bands (ev): -43.7476 -43.7476 -43.7442 -43.7442 -43.7413 -43.7413 -43.7413 -43.7413 -39.4048 -39.4048 -39.4006 -39.4006 -20.6428 -20.6428 -20.6266 -20.6266 -20.2803 -20.2803 -20.2551 -20.2551 -20.2495 -20.2495 -20.2261 -20.2261 0.3720 0.3720 0.6970 0.6970 1.9234 1.9234 2.6197 2.6197 2.7199 2.7199 3.6518 3.6518 3.8949 3.8949 4.0697 4.0698 k = 0.5739 0.0754 0.3247 ( 20701 PWs) bands (ev): -43.7475 -43.7475 -43.7443 -43.7443 -43.7413 -43.7413 -43.7413 -43.7413 -39.4046 -39.4046 -39.4007 -39.4007 -20.6424 -20.6424 -20.6271 -20.6271 -20.2802 -20.2802 -20.2550 -20.2550 -20.2495 -20.2495 -20.2262 -20.2262 0.4093 0.4093 0.7225 0.7225 1.8255 1.8255 2.5728 2.5728 2.7008 2.7008 3.6997 3.6997 3.8863 3.8863 4.1075 4.1081 k = 0.5795 0.0590 0.3340 ( 20689 PWs) bands (ev): -43.7474 -43.7474 -43.7444 -43.7444 -43.7413 -43.7413 -43.7413 -43.7413 -39.4045 -39.4045 -39.4008 -39.4008 -20.6419 -20.6419 -20.6276 -20.6276 -20.2801 -20.2801 -20.2551 -20.2551 -20.2495 -20.2495 -20.2263 -20.2263 0.4494 0.4494 0.7499 0.7499 1.7277 1.7277 2.5286 2.5286 2.6828 2.6828 3.7484 3.7484 3.8663 3.8663 4.1110 4.1110 k = 0.5852 0.0426 0.3433 ( 20699 PWs) bands (ev): -43.7473 -43.7473 -43.7445 -43.7445 -43.7413 -43.7413 -43.7413 -43.7413 -39.4044 -39.4044 -39.4009 -39.4009 -20.6414 -20.6414 -20.6281 -20.6281 -20.2800 -20.2800 -20.2552 -20.2552 -20.2494 -20.2494 -20.2264 -20.2264 0.4923 0.4923 0.7793 0.7793 1.6305 1.6305 2.4873 2.4873 2.6658 2.6658 3.7978 3.7978 3.8398 3.8398 4.1146 4.1146 k = 0.5909 0.0262 0.3526 ( 20692 PWs) bands (ev): -43.7471 -43.7471 -43.7446 -43.7446 -43.7413 -43.7413 -43.7413 -43.7413 -39.4042 -39.4042 -39.4011 -39.4011 -20.6409 -20.6409 -20.6287 -20.6287 -20.2798 -20.2798 -20.2554 -20.2554 -20.2491 -20.2491 -20.2265 -20.2265 0.5378 0.5378 0.8105 0.8105 1.5342 1.5342 2.4487 2.4487 2.6498 2.6498 3.8087 3.8087 3.8476 3.8476 4.1182 4.1182 k = 0.5966 0.0098 0.3619 ( 20687 PWs) bands (ev): -43.7470 -43.7470 -43.7447 -43.7447 -43.7413 -43.7413 -43.7413 -43.7413 -39.4041 -39.4041 -39.4012 -39.4012 -20.6404 -20.6404 -20.6293 -20.6293 -20.2797 -20.2797 -20.2557 -20.2557 -20.2488 -20.2488 -20.2266 -20.2266 0.5859 0.5859 0.8435 0.8435 1.4391 1.4391 2.4130 2.4130 2.6349 2.6349 3.7739 3.7739 3.8974 3.8974 4.1220 4.1220 k = 0.6023-0.0066 0.3711 ( 20683 PWs) bands (ev): -43.7469 -43.7469 -43.7448 -43.7448 -43.7413 -43.7413 -43.7413 -43.7413 -39.4040 -39.4040 -39.4014 -39.4014 -20.6399 -20.6399 -20.6298 -20.6298 -20.2795 -20.2795 -20.2561 -20.2561 -20.2484 -20.2484 -20.2268 -20.2268 0.6363 0.6363 0.8780 0.8780 1.3457 1.3457 2.3800 2.3800 2.6212 2.6212 3.7360 3.7360 3.9468 3.9468 4.1259 4.1259 k = 0.6080-0.0230 0.3804 ( 20688 PWs) bands (ev): -43.7468 -43.7468 -43.7449 -43.7449 -43.7413 -43.7413 -43.7413 -43.7413 -39.4038 -39.4038 -39.4015 -39.4015 -20.6394 -20.6394 -20.6303 -20.6303 -20.2793 -20.2793 -20.2566 -20.2566 -20.2479 -20.2479 -20.2269 -20.2269 0.6887 0.6887 0.9134 0.9134 1.2550 1.2550 2.3498 2.3498 2.6085 2.6085 3.6952 3.6952 3.9952 3.9952 4.1303 4.1303 k = 0.6136-0.0394 0.3897 ( 20693 PWs) bands (ev): -43.7467 -43.7467 -43.7450 -43.7450 -43.7413 -43.7413 -43.7413 -43.7413 -39.4037 -39.4037 -39.4016 -39.4016 -20.6389 -20.6389 -20.6308 -20.6308 -20.2792 -20.2792 -20.2572 -20.2572 -20.2474 -20.2474 -20.2270 -20.2270 0.7424 0.7424 0.9480 0.9480 1.1696 1.1696 2.3223 2.3223 2.5970 2.5970 3.6521 3.6521 4.0409 4.0409 4.1362 4.1362 k = 0.6193-0.0558 0.3990 ( 20680 PWs) bands (ev): -43.7466 -43.7466 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4036 -39.4036 -39.4017 -39.4017 -20.6385 -20.6385 -20.6313 -20.6313 -20.2790 -20.2790 -20.2577 -20.2577 -20.2468 -20.2468 -20.2272 -20.2272 0.7949 0.7949 0.9745 0.9745 1.0993 1.0993 2.2977 2.2977 2.5866 2.5866 3.6069 3.6069 4.0802 4.0802 4.1469 4.1469 k = 0.6250-0.0722 0.4082 ( 20687 PWs) bands (ev): -43.7466 -43.7466 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.6250-0.0722 0.4082 ( 20687 PWs) bands (ev): -43.7466 -43.7466 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.6154-0.0666 0.4240 ( 20688 PWs) bands (ev): -43.7466 -43.7466 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6317 -20.6317 -20.2788 -20.2788 -20.2583 -20.2583 -20.2463 -20.2463 -20.2273 -20.2273 0.8366 0.8366 0.9700 0.9700 1.0800 1.0800 2.2448 2.2448 2.6085 2.6085 3.5608 3.5608 4.1015 4.1015 4.1641 4.1641 k = 0.6058-0.0611 0.4397 ( 20689 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6381 -20.6381 -20.6317 -20.6317 -20.2788 -20.2788 -20.2582 -20.2582 -20.2464 -20.2464 -20.2273 -20.2273 0.8411 0.8411 0.9733 0.9733 1.0828 1.0828 2.1740 2.1740 2.6798 2.6798 3.5631 3.5631 4.0921 4.0921 4.1476 4.1476 k = 0.5962-0.0555 0.4554 ( 20685 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4019 -39.4019 -20.6380 -20.6380 -20.6318 -20.6318 -20.2788 -20.2788 -20.2580 -20.2580 -20.2466 -20.2466 -20.2273 -20.2273 0.8484 0.8484 0.9787 0.9787 1.0873 1.0873 2.0878 2.0878 2.7668 2.7668 3.5669 3.5669 4.0768 4.0768 4.1226 4.1226 k = 0.5865-0.0500 0.4711 ( 20690 PWs) bands (ev): -43.7465 -43.7465 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4019 -39.4019 -20.6379 -20.6379 -20.6319 -20.6319 -20.2789 -20.2789 -20.2577 -20.2577 -20.2469 -20.2469 -20.2272 -20.2272 0.8587 0.8587 0.9863 0.9863 1.0936 1.0936 1.9958 1.9958 2.8598 2.8598 3.5723 3.5723 4.0558 4.0558 4.0911 4.0911 k = 0.5769-0.0444 0.4868 ( 20685 PWs) bands (ev): -43.7464 -43.7464 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4020 -39.4020 -20.6377 -20.6377 -20.6321 -20.6321 -20.2790 -20.2790 -20.2574 -20.2574 -20.2472 -20.2472 -20.2272 -20.2272 0.8719 0.8719 0.9959 0.9959 1.1018 1.1018 1.9018 1.9018 2.9551 2.9551 3.5791 3.5791 4.0294 4.0294 4.0551 4.0551 k = 0.5673-0.0389 0.5025 ( 20686 PWs) bands (ev): -43.7464 -43.7464 -43.7454 -43.7454 -43.7413 -43.7413 -43.7413 -43.7413 -39.4033 -39.4033 -39.4020 -39.4020 -20.6375 -20.6375 -20.6323 -20.6323 -20.2790 -20.2790 -20.2570 -20.2570 -20.2476 -20.2476 -20.2271 -20.2271 0.8880 0.8880 1.0076 1.0076 1.1118 1.1118 1.8070 1.8070 3.0511 3.0511 3.5873 3.5873 3.9981 3.9981 4.0157 4.0157 k = 0.5577-0.0333 0.5182 ( 20689 PWs) bands (ev): -43.7464 -43.7464 -43.7454 -43.7454 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4021 -39.4021 -20.6373 -20.6373 -20.6326 -20.6326 -20.2791 -20.2791 -20.2565 -20.2565 -20.2481 -20.2481 -20.2271 -20.2271 0.9069 0.9069 1.0213 1.0213 1.1235 1.1235 1.7125 1.7125 3.1470 3.1470 3.5969 3.5969 3.9626 3.9626 3.9740 3.9740 k = 0.5481-0.0278 0.5339 ( 20697 PWs) bands (ev): -43.7463 -43.7463 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4022 -39.4022 -20.6370 -20.6370 -20.6328 -20.6328 -20.2791 -20.2791 -20.2560 -20.2560 -20.2486 -20.2486 -20.2270 -20.2270 0.9288 0.9288 1.0367 1.0367 1.1371 1.1371 1.6189 1.6189 3.2420 3.2420 3.6078 3.6078 3.9233 3.9233 3.9305 3.9305 k = 0.5385-0.0222 0.5496 ( 20689 PWs) bands (ev): -43.7462 -43.7462 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4031 -39.4031 -39.4022 -39.4022 -20.6367 -20.6367 -20.6331 -20.6331 -20.2792 -20.2792 -20.2554 -20.2554 -20.2491 -20.2491 -20.2269 -20.2269 0.9534 0.9534 1.0535 1.0535 1.1524 1.1524 1.5268 1.5268 3.3357 3.3357 3.6199 3.6199 3.8809 3.8809 3.8858 3.8858 k = 0.5288-0.0167 0.5653 ( 20697 PWs) bands (ev): -43.7461 -43.7461 -43.7456 -43.7456 -43.7413 -43.7413 -43.7413 -43.7413 -39.4030 -39.4030 -39.4023 -39.4023 -20.6364 -20.6364 -20.6334 -20.6334 -20.2792 -20.2792 -20.2548 -20.2548 -20.2497 -20.2497 -20.2269 -20.2269 0.9809 0.9809 1.0710 1.0710 1.1696 1.1696 1.4371 1.4371 3.4273 3.4273 3.6328 3.6328 3.8360 3.8360 3.8402 3.8402 k = 0.5192-0.0111 0.5810 ( 20704 PWs) bands (ev): -43.7461 -43.7461 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4029 -39.4029 -39.4024 -39.4024 -20.6361 -20.6361 -20.6338 -20.6338 -20.2793 -20.2793 -20.2543 -20.2543 -20.2502 -20.2502 -20.2269 -20.2269 1.0111 1.0111 1.0873 1.0873 1.1885 1.1885 1.3519 1.3519 3.5163 3.5163 3.6462 3.6462 3.7894 3.7894 3.7945 3.7945 k = 0.5096-0.0056 0.5967 ( 20695 PWs) bands (ev): -43.7460 -43.7460 -43.7458 -43.7458 -43.7413 -43.7413 -43.7413 -43.7413 -39.4028 -39.4028 -39.4025 -39.4025 -20.6359 -20.6359 -20.6340 -20.6340 -20.2793 -20.2793 -20.2538 -20.2538 -20.2507 -20.2507 -20.2268 -20.2268 1.0441 1.0441 1.0963 1.0963 1.2091 1.2091 1.2774 1.2774 3.6008 3.6008 3.6583 3.6583 3.7430 3.7430 3.7505 3.7505 k = 0.5000-0.0000 0.6124 ( 20652 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 1.0773 1.0773 1.0824 1.0824 1.2294 1.2294 1.2339 1.2339 3.6596 3.6596 3.6615 3.6615 3.7167 3.7167 3.7168 3.7168 k = 0.5000-0.0000 0.6124 ( 20652 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6358 -20.6358 -20.6341 -20.6341 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 1.0773 1.0773 1.0824 1.0824 1.2294 1.2294 1.2339 1.2339 3.6596 3.6596 3.6615 3.6615 3.7167 3.7167 3.7168 3.7168 k = 0.5000 0.0111 0.5967 ( 20698 PWs) bands (ev): -43.7460 -43.7460 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4028 -39.4028 -39.4025 -39.4025 -20.6360 -20.6360 -20.6339 -20.6339 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 1.0213 1.0213 1.1130 1.1130 1.2197 1.2197 1.2728 1.2728 3.6396 3.6396 3.6570 3.6570 3.7066 3.7066 3.7507 3.7507 k = 0.5000 0.0222 0.5810 ( 20698 PWs) bands (ev): -43.7462 -43.7462 -43.7456 -43.7456 -43.7413 -43.7413 -43.7413 -43.7413 -39.4030 -39.4030 -39.4023 -39.4023 -20.6365 -20.6365 -20.6334 -20.6334 -20.2793 -20.2793 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 0.9590 0.9590 1.0946 1.0946 1.2633 1.2633 1.3217 1.3217 3.6152 3.6152 3.6239 3.6239 3.7255 3.7255 3.7873 3.7873 k = 0.5000 0.0333 0.5653 ( 20700 PWs) bands (ev): -43.7463 -43.7463 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4021 -39.4021 -20.6371 -20.6371 -20.6328 -20.6328 -20.2794 -20.2794 -20.2536 -20.2536 -20.2509 -20.2509 -20.2268 -20.2268 0.8971 0.8971 1.0572 1.0572 1.3298 1.3298 1.3743 1.3743 3.5858 3.5858 3.5901 3.5901 3.7491 3.7491 3.8234 3.8234 k = 0.5000 0.0444 0.5496 ( 20698 PWs) bands (ev): -43.7464 -43.7464 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4033 -39.4033 -39.4020 -39.4020 -20.6377 -20.6377 -20.6322 -20.6322 -20.2794 -20.2794 -20.2536 -20.2536 -20.2509 -20.2509 -20.2267 -20.2267 0.8367 0.8367 1.0169 1.0169 1.4028 1.4028 1.4295 1.4295 3.5473 3.5473 3.5649 3.5649 3.7733 3.7733 3.8580 3.8580 k = 0.5000 0.0555 0.5339 ( 20700 PWs) bands (ev): -43.7466 -43.7466 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6383 -20.6383 -20.6316 -20.6316 -20.2795 -20.2795 -20.2536 -20.2536 -20.2509 -20.2509 -20.2267 -20.2267 0.7783 0.7783 0.9769 0.9769 1.4787 1.4787 1.4872 1.4872 3.5089 3.5089 3.5399 3.5399 3.7973 3.7973 3.8906 3.8906 k = 0.5000 0.0666 0.5182 ( 20698 PWs) bands (ev): -43.7467 -43.7467 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4037 -39.4037 -39.4016 -39.4016 -20.6388 -20.6388 -20.6309 -20.6309 -20.2796 -20.2796 -20.2536 -20.2536 -20.2509 -20.2509 -20.2266 -20.2266 0.7221 0.7221 0.9381 0.9381 1.5454 1.5454 1.5585 1.5585 3.4713 3.4713 3.5153 3.5153 3.8207 3.8207 3.9206 3.9206 k = 0.5000 0.0777 0.5025 ( 20698 PWs) bands (ev): -43.7468 -43.7468 -43.7449 -43.7449 -43.7413 -43.7413 -43.7413 -43.7413 -39.4038 -39.4038 -39.4015 -39.4015 -20.6394 -20.6394 -20.6303 -20.6303 -20.2797 -20.2797 -20.2537 -20.2537 -20.2509 -20.2509 -20.2266 -20.2266 0.6682 0.6682 0.9008 0.9008 1.6066 1.6066 1.6390 1.6390 3.4346 3.4346 3.4912 3.4912 3.8436 3.8436 3.9478 3.9478 k = 0.5000 0.0888 0.4868 ( 20700 PWs) bands (ev): -43.7469 -43.7469 -43.7448 -43.7448 -43.7413 -43.7413 -43.7413 -43.7413 -39.4040 -39.4040 -39.4013 -39.4013 -20.6400 -20.6400 -20.6297 -20.6297 -20.2798 -20.2798 -20.2538 -20.2538 -20.2508 -20.2508 -20.2265 -20.2265 0.6168 0.6168 0.8652 0.8652 1.6695 1.6695 1.7213 1.7213 3.3991 3.3991 3.4677 3.4677 3.8657 3.8657 3.9716 3.9716 k = 0.5000 0.0999 0.4711 ( 20698 PWs) bands (ev): -43.7471 -43.7471 -43.7447 -43.7447 -43.7413 -43.7413 -43.7413 -43.7413 -39.4041 -39.4041 -39.4012 -39.4012 -20.6405 -20.6405 -20.6291 -20.6291 -20.2799 -20.2799 -20.2539 -20.2539 -20.2506 -20.2506 -20.2264 -20.2264 0.5678 0.5678 0.8314 0.8314 1.7340 1.7340 1.8051 1.8051 3.3649 3.3649 3.4450 3.4450 3.8869 3.8869 3.9918 3.9918 k = 0.5000 0.1110 0.4554 ( 20696 PWs) bands (ev): -43.7472 -43.7472 -43.7446 -43.7446 -43.7413 -43.7413 -43.7413 -43.7413 -39.4043 -39.4043 -39.4010 -39.4010 -20.6410 -20.6410 -20.6286 -20.6286 -20.2800 -20.2800 -20.2540 -20.2540 -20.2505 -20.2505 -20.2264 -20.2264 0.5214 0.5214 0.7995 0.7995 1.8001 1.8001 1.8902 1.8902 3.3323 3.3323 3.4231 3.4231 3.9071 3.9071 4.0082 4.0082 k = 0.5000 0.1221 0.4397 ( 20702 PWs) bands (ev): -43.7473 -43.7473 -43.7445 -43.7445 -43.7413 -43.7413 -43.7413 -43.7413 -39.4044 -39.4044 -39.4009 -39.4009 -20.6415 -20.6415 -20.6280 -20.6280 -20.2801 -20.2801 -20.2542 -20.2542 -20.2503 -20.2503 -20.2263 -20.2263 0.4776 0.4776 0.7694 0.7694 1.8678 1.8678 1.9764 1.9764 3.3014 3.3014 3.4020 3.4020 3.9262 3.9262 4.0200 4.0200 k = 0.5000 0.1332 0.4240 ( 20702 PWs) bands (ev): -43.7474 -43.7474 -43.7444 -43.7444 -43.7413 -43.7413 -43.7413 -43.7413 -39.4046 -39.4046 -39.4008 -39.4008 -20.6420 -20.6420 -20.6275 -20.6275 -20.2802 -20.2802 -20.2544 -20.2544 -20.2501 -20.2501 -20.2262 -20.2262 0.4365 0.4365 0.7411 0.7411 1.9371 1.9371 2.0634 2.0634 3.2723 3.2723 3.3820 3.3820 3.9443 3.9443 4.0261 4.0261 k = 0.5000 0.1443 0.4082 ( 20690 PWs) bands (ev): -43.7475 -43.7475 -43.7443 -43.7443 -43.7413 -43.7413 -43.7413 -43.7413 -39.4047 -39.4047 -39.4006 -39.4006 -20.6425 -20.6425 -20.6270 -20.6270 -20.2803 -20.2803 -20.2547 -20.2547 -20.2499 -20.2499 -20.2262 -20.2262 0.3980 0.3980 0.7148 0.7148 2.0078 2.0078 2.1510 2.1510 3.2451 3.2451 3.3630 3.3630 3.9611 3.9611 4.0228 4.0228 k = 0.5000 0.1554 0.3925 ( 20694 PWs) bands (ev): -43.7476 -43.7476 -43.7442 -43.7442 -43.7413 -43.7413 -43.7413 -43.7413 -39.4048 -39.4048 -39.4005 -39.4005 -20.6429 -20.6429 -20.6265 -20.6265 -20.2804 -20.2804 -20.2549 -20.2549 -20.2497 -20.2497 -20.2261 -20.2261 0.3623 0.3623 0.6904 0.6904 2.0800 2.0800 2.2389 2.2389 3.2202 3.2202 3.3451 3.3451 3.9765 3.9765 4.0011 4.0011 k = 0.5000 0.1665 0.3768 ( 20692 PWs) bands (ev): -43.7477 -43.7477 -43.7441 -43.7441 -43.7413 -43.7413 -43.7413 -43.7413 -39.4049 -39.4049 -39.4004 -39.4004 -20.6433 -20.6433 -20.6260 -20.6260 -20.2805 -20.2805 -20.2551 -20.2551 -20.2494 -20.2494 -20.2260 -20.2260 0.3293 0.3293 0.6679 0.6679 2.1535 2.1535 2.3268 2.3268 3.1976 3.1976 3.3284 3.3284 3.9537 3.9537 3.9904 3.9904 k = 0.5000 0.1776 0.3611 ( 20686 PWs) bands (ev): -43.7478 -43.7478 -43.7440 -43.7440 -43.7413 -43.7413 -43.7413 -43.7413 -39.4050 -39.4050 -39.4003 -39.4003 -20.6437 -20.6437 -20.6256 -20.6256 -20.2806 -20.2806 -20.2554 -20.2554 -20.2492 -20.2492 -20.2260 -20.2260 0.2991 0.2991 0.6473 0.6473 2.2283 2.2283 2.4142 2.4142 3.1776 3.1776 3.3130 3.3130 3.8888 3.8888 4.0024 4.0024 k = 0.5000 0.1887 0.3454 ( 20688 PWs) bands (ev): -43.7478 -43.7478 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4051 -39.4051 -39.4002 -39.4002 -20.6440 -20.6440 -20.6252 -20.6252 -20.2807 -20.2807 -20.2556 -20.2556 -20.2490 -20.2490 -20.2259 -20.2259 0.2717 0.2717 0.6287 0.6287 2.3043 2.3043 2.5005 2.5005 3.1607 3.1607 3.2988 3.2988 3.8157 3.8157 4.0117 4.0117 k = 0.5000 0.1999 0.3297 ( 20688 PWs) bands (ev): -43.7479 -43.7479 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4052 -39.4052 -39.4001 -39.4001 -20.6443 -20.6443 -20.6249 -20.6249 -20.2808 -20.2808 -20.2558 -20.2558 -20.2488 -20.2488 -20.2259 -20.2259 0.2471 0.2471 0.6120 0.6120 2.3813 2.3813 2.5848 2.5848 3.1474 3.1474 3.2858 3.2858 3.7387 3.7387 4.0160 4.0160 k = 0.5000 0.2110 0.3140 ( 20696 PWs) bands (ev): -43.7480 -43.7480 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4001 -39.4001 -20.6445 -20.6445 -20.6246 -20.6246 -20.2808 -20.2808 -20.2560 -20.2560 -20.2486 -20.2486 -20.2258 -20.2258 0.2254 0.2254 0.5973 0.5973 2.4592 2.4592 2.6656 2.6656 3.1385 3.1385 3.2741 3.2741 3.6594 3.6594 4.0065 4.0065 k = 0.5000 0.2221 0.2983 ( 20700 PWs) bands (ev): -43.7480 -43.7480 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4000 -39.4000 -20.6448 -20.6448 -20.6243 -20.6243 -20.2809 -20.2809 -20.2561 -20.2561 -20.2484 -20.2484 -20.2258 -20.2258 0.2066 0.2066 0.5845 0.5845 2.5379 2.5379 2.7410 2.7410 3.1356 3.1356 3.2637 3.2637 3.5790 3.5790 3.9680 3.9680 k = 0.5000 0.2332 0.2826 ( 20704 PWs) bands (ev): -43.7481 -43.7481 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6450 -20.6450 -20.6241 -20.6241 -20.2810 -20.2810 -20.2563 -20.2563 -20.2483 -20.2483 -20.2257 -20.2257 0.1906 0.1906 0.5737 0.5737 2.6169 2.6169 2.8078 2.8078 3.1407 3.1407 3.2541 3.2541 3.4986 3.4986 3.9096 3.9096 k = 0.5000 0.2443 0.2669 ( 20692 PWs) bands (ev): -43.7481 -43.7481 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6451 -20.6451 -20.6239 -20.6239 -20.2810 -20.2810 -20.2564 -20.2564 -20.2481 -20.2481 -20.2257 -20.2257 0.1775 0.1775 0.5649 0.5649 2.6958 2.6958 2.8620 2.8620 3.1565 3.1565 3.2450 3.2450 3.4197 3.4197 3.8462 3.8462 k = 0.5000 0.2554 0.2512 ( 20680 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3999 -39.3999 -20.6453 -20.6453 -20.6237 -20.6237 -20.2810 -20.2810 -20.2565 -20.2565 -20.2480 -20.2480 -20.2257 -20.2257 0.1673 0.1673 0.5580 0.5580 2.7735 2.7735 2.9006 2.9006 3.1834 3.1834 3.2340 3.2340 3.3458 3.3458 3.7844 3.7844 k = 0.5000 0.2665 0.2355 ( 20678 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2566 -20.2566 -20.2480 -20.2480 -20.2257 -20.2257 0.1600 0.1600 0.5531 0.5531 2.8475 2.8475 2.9241 2.9241 3.2095 3.2095 3.2188 3.2188 3.2890 3.2890 3.7298 3.7298 k = 0.5000 0.2776 0.2198 ( 20696 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1556 0.1556 0.5501 0.5501 2.9105 2.9105 2.9360 2.9360 3.1697 3.1697 3.2442 3.2442 3.2662 3.2662 3.6901 3.6902 k = 0.5000 0.2887 0.2041 ( 20678 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6235 -20.6235 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1542 0.1542 0.5491 0.5491 2.9394 2.9394 2.9397 2.9397 3.1449 3.1449 3.2512 3.2512 3.2658 3.2658 3.6752 3.6752 k = 0.5000 0.2887 0.2041 ( 20678 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6235 -20.6235 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1542 0.1542 0.5491 0.5491 2.9394 2.9394 2.9397 2.9397 3.1449 3.1449 3.2512 3.2512 3.2658 3.2658 3.6752 3.6752 k = 0.4943 0.2854 0.2227 ( 20696 PWs) bands (ev): -43.7482 -43.7482 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2567 -20.2567 -20.2479 -20.2479 -20.2257 -20.2257 0.1557 0.1557 0.5501 0.5501 2.9091 2.9091 2.9360 2.9360 3.1704 3.1704 3.2445 3.2445 3.2659 3.2659 3.6908 3.6908 k = 0.4886 0.2821 0.2412 ( 20682 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3998 -39.3998 -20.6454 -20.6454 -20.6236 -20.6236 -20.2811 -20.2811 -20.2566 -20.2566 -20.2480 -20.2480 -20.2257 -20.2257 0.1603 0.1603 0.5532 0.5532 2.8429 2.8429 2.9258 2.9258 3.1859 3.1859 3.2540 3.2540 3.2781 3.2781 3.7322 3.7322 k = 0.4830 0.2788 0.2598 ( 20686 PWs) bands (ev): -43.7481 -43.7481 -43.7436 -43.7436 -43.7413 -43.7413 -43.7413 -43.7413 -39.4055 -39.4055 -39.3999 -39.3999 -20.6453 -20.6453 -20.6237 -20.6237 -20.2810 -20.2810 -20.2565 -20.2565 -20.2480 -20.2480 -20.2257 -20.2257 0.1679 0.1679 0.5584 0.5584 2.7639 2.7639 2.9106 2.9106 3.1401 3.1401 3.2985 3.2985 3.3200 3.3200 3.7888 3.7888 k = 0.4773 0.2756 0.2784 ( 20685 PWs) bands (ev): -43.7481 -43.7481 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6451 -20.6451 -20.6239 -20.6239 -20.2810 -20.2810 -20.2564 -20.2564 -20.2481 -20.2481 -20.2257 -20.2257 0.1786 0.1786 0.5656 0.5656 2.6791 2.6791 2.8918 2.8918 3.0814 3.0814 3.3260 3.3260 3.3945 3.3945 3.8527 3.8527 k = 0.4716 0.2723 0.2969 ( 20691 PWs) bands (ev): -43.7480 -43.7480 -43.7437 -43.7437 -43.7413 -43.7413 -43.7413 -43.7413 -39.4054 -39.4054 -39.3999 -39.3999 -20.6450 -20.6450 -20.6241 -20.6241 -20.2810 -20.2810 -20.2563 -20.2563 -20.2483 -20.2483 -20.2257 -20.2257 0.1923 0.1923 0.5749 0.5749 2.5907 2.5907 2.8710 2.8710 3.0191 3.0191 3.3579 3.3579 3.4712 3.4712 3.9181 3.9181 k = 0.4659 0.2690 0.3155 ( 20688 PWs) bands (ev): -43.7480 -43.7480 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4000 -39.4000 -20.6447 -20.6447 -20.6243 -20.6243 -20.2809 -20.2809 -20.2561 -20.2561 -20.2484 -20.2484 -20.2258 -20.2258 0.2090 0.2090 0.5862 0.5862 2.4998 2.4998 2.8489 2.8489 2.9564 2.9564 3.3935 3.3935 3.5483 3.5483 3.9776 3.9776 k = 0.4602 0.2657 0.3340 ( 20693 PWs) bands (ev): -43.7479 -43.7479 -43.7438 -43.7438 -43.7413 -43.7413 -43.7413 -43.7413 -39.4053 -39.4053 -39.4001 -39.4001 -20.6445 -20.6445 -20.6246 -20.6246 -20.2808 -20.2808 -20.2560 -20.2560 -20.2486 -20.2486 -20.2258 -20.2258 0.2288 0.2288 0.5996 0.5996 2.4067 2.4067 2.8264 2.8264 2.8947 2.8947 3.4318 3.4318 3.6247 3.6247 4.0136 4.0137 k = 0.4545 0.2624 0.3526 ( 20697 PWs) bands (ev): -43.7479 -43.7479 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4052 -39.4052 -39.4001 -39.4001 -20.6442 -20.6442 -20.6250 -20.6250 -20.2807 -20.2807 -20.2558 -20.2558 -20.2488 -20.2488 -20.2259 -20.2259 0.2515 0.2515 0.6150 0.6150 2.3120 2.3120 2.8039 2.8039 2.8349 2.8349 3.4724 3.4724 3.6997 3.6997 4.0206 4.0206 k = 0.4489 0.2592 0.3711 ( 20695 PWs) bands (ev): -43.7478 -43.7478 -43.7439 -43.7439 -43.7413 -43.7413 -43.7413 -43.7413 -39.4051 -39.4051 -39.4002 -39.4002 -20.6439 -20.6439 -20.6253 -20.6253 -20.2807 -20.2807 -20.2556 -20.2556 -20.2490 -20.2490 -20.2259 -20.2259 0.2772 0.2772 0.6325 0.6325 2.2160 2.2160 2.7758 2.7758 2.7833 2.7833 3.5150 3.5150 3.7713 3.7713 4.0178 4.0178 k = 0.4432 0.2559 0.3897 ( 20701 PWs) bands (ev): -43.7477 -43.7477 -43.7440 -43.7440 -43.7413 -43.7413 -43.7413 -43.7413 -39.4050 -39.4050 -39.4003 -39.4003 -20.6436 -20.6436 -20.6257 -20.6257 -20.2806 -20.2806 -20.2554 -20.2554 -20.2492 -20.2492 -20.2260 -20.2260 0.3059 0.3059 0.6519 0.6519 2.1190 2.1190 2.7217 2.7217 2.7607 2.7607 3.5593 3.5593 3.8351 3.8351 4.0168 4.0169 k = 0.4375 0.2526 0.4082 ( 20701 PWs) bands (ev): -43.7477 -43.7477 -43.7441 -43.7441 -43.7413 -43.7413 -43.7413 -43.7413 -39.4049 -39.4049 -39.4004 -39.4004 -20.6432 -20.6432 -20.6261 -20.6261 -20.2805 -20.2805 -20.2552 -20.2552 -20.2493 -20.2493 -20.2261 -20.2261 0.3375 0.3375 0.6735 0.6735 2.0214 2.0214 2.6694 2.6694 2.7399 2.7399 3.6049 3.6049 3.8803 3.8803 4.0301 4.0302 k = 0.4318 0.2493 0.4268 ( 20701 PWs) bands (ev): -43.7476 -43.7476 -43.7442 -43.7442 -43.7413 -43.7413 -43.7413 -43.7413 -39.4048 -39.4048 -39.4006 -39.4006 -20.6428 -20.6428 -20.6266 -20.6266 -20.2803 -20.2803 -20.2551 -20.2551 -20.2495 -20.2495 -20.2261 -20.2261 0.3720 0.3720 0.6970 0.6970 1.9234 1.9234 2.6197 2.6197 2.7199 2.7199 3.6518 3.6518 3.8949 3.8949 4.0697 4.0698 k = 0.4261 0.2460 0.4454 ( 20701 PWs) bands (ev): -43.7475 -43.7475 -43.7443 -43.7443 -43.7413 -43.7413 -43.7413 -43.7413 -39.4046 -39.4046 -39.4007 -39.4007 -20.6424 -20.6424 -20.6271 -20.6271 -20.2802 -20.2802 -20.2550 -20.2550 -20.2495 -20.2495 -20.2262 -20.2262 0.4093 0.4093 0.7225 0.7225 1.8255 1.8255 2.5728 2.5728 2.7008 2.7008 3.6997 3.6997 3.8863 3.8863 4.1075 4.1184 k = 0.4205 0.2427 0.4639 ( 20689 PWs) bands (ev): -43.7474 -43.7474 -43.7444 -43.7444 -43.7413 -43.7413 -43.7413 -43.7413 -39.4045 -39.4045 -39.4008 -39.4008 -20.6419 -20.6419 -20.6276 -20.6276 -20.2801 -20.2801 -20.2551 -20.2551 -20.2495 -20.2495 -20.2263 -20.2263 0.4494 0.4494 0.7499 0.7499 1.7277 1.7277 2.5286 2.5286 2.6828 2.6828 3.7484 3.7484 3.8663 3.8663 4.1110 4.1110 k = 0.4148 0.2395 0.4825 ( 20699 PWs) bands (ev): -43.7473 -43.7473 -43.7445 -43.7445 -43.7413 -43.7413 -43.7413 -43.7413 -39.4044 -39.4044 -39.4009 -39.4009 -20.6414 -20.6414 -20.6281 -20.6281 -20.2800 -20.2800 -20.2552 -20.2552 -20.2494 -20.2494 -20.2264 -20.2264 0.4923 0.4923 0.7793 0.7793 1.6305 1.6305 2.4873 2.4873 2.6658 2.6658 3.7978 3.7978 3.8398 3.8398 4.1146 4.1146 k = 0.4091 0.2362 0.5010 ( 20692 PWs) bands (ev): -43.7471 -43.7471 -43.7446 -43.7446 -43.7413 -43.7413 -43.7413 -43.7413 -39.4042 -39.4042 -39.4011 -39.4011 -20.6409 -20.6409 -20.6287 -20.6287 -20.2798 -20.2798 -20.2554 -20.2554 -20.2491 -20.2491 -20.2265 -20.2265 0.5378 0.5378 0.8105 0.8105 1.5342 1.5342 2.4487 2.4487 2.6498 2.6498 3.8087 3.8087 3.8476 3.8476 4.1182 4.1182 k = 0.4034 0.2329 0.5196 ( 20687 PWs) bands (ev): -43.7470 -43.7470 -43.7447 -43.7447 -43.7413 -43.7413 -43.7413 -43.7413 -39.4041 -39.4041 -39.4012 -39.4012 -20.6404 -20.6404 -20.6293 -20.6293 -20.2797 -20.2797 -20.2557 -20.2557 -20.2488 -20.2488 -20.2266 -20.2266 0.5859 0.5859 0.8435 0.8435 1.4391 1.4391 2.4130 2.4130 2.6349 2.6349 3.7739 3.7739 3.8974 3.8974 4.1220 4.1220 k = 0.3977 0.2296 0.5381 ( 20683 PWs) bands (ev): -43.7469 -43.7469 -43.7448 -43.7448 -43.7413 -43.7413 -43.7413 -43.7413 -39.4040 -39.4040 -39.4014 -39.4014 -20.6399 -20.6399 -20.6298 -20.6298 -20.2795 -20.2795 -20.2561 -20.2561 -20.2484 -20.2484 -20.2268 -20.2268 0.6363 0.6363 0.8780 0.8780 1.3457 1.3457 2.3800 2.3800 2.6212 2.6212 3.7360 3.7360 3.9468 3.9468 4.1259 4.1259 k = 0.3920 0.2263 0.5567 ( 20688 PWs) bands (ev): -43.7468 -43.7468 -43.7450 -43.7450 -43.7413 -43.7413 -43.7413 -43.7413 -39.4038 -39.4038 -39.4015 -39.4015 -20.6394 -20.6394 -20.6303 -20.6303 -20.2793 -20.2793 -20.2566 -20.2566 -20.2479 -20.2479 -20.2269 -20.2269 0.6887 0.6887 0.9134 0.9134 1.2550 1.2550 2.3498 2.3498 2.6085 2.6085 3.6952 3.6952 3.9952 3.9952 4.1303 4.1303 k = 0.3864 0.2231 0.5753 ( 20693 PWs) bands (ev): -43.7467 -43.7467 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4037 -39.4037 -39.4016 -39.4016 -20.6389 -20.6389 -20.6308 -20.6308 -20.2792 -20.2792 -20.2572 -20.2572 -20.2474 -20.2474 -20.2270 -20.2270 0.7424 0.7424 0.9480 0.9480 1.1696 1.1696 2.3223 2.3223 2.5970 2.5970 3.6521 3.6521 4.0409 4.0409 4.1362 4.1362 k = 0.3807 0.2198 0.5938 ( 20680 PWs) bands (ev): -43.7466 -43.7466 -43.7451 -43.7451 -43.7413 -43.7413 -43.7413 -43.7413 -39.4036 -39.4036 -39.4017 -39.4017 -20.6385 -20.6385 -20.6313 -20.6313 -20.2790 -20.2790 -20.2577 -20.2577 -20.2468 -20.2468 -20.2272 -20.2272 0.7949 0.7949 0.9745 0.9745 1.0993 1.0993 2.2977 2.2977 2.5866 2.5866 3.6069 3.6069 4.0801 4.0802 4.1469 4.1469 k = 0.3750 0.2165 0.6124 ( 20687 PWs) bands (ev): -43.7465 -43.7465 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.6250-0.0722 0.4082 ( 20687 PWs) bands (ev): -43.7466 -43.7466 -43.7452 -43.7452 -43.7413 -43.7413 -43.7413 -43.7413 -39.4035 -39.4035 -39.4018 -39.4018 -20.6382 -20.6382 -20.6316 -20.6316 -20.2788 -20.2788 -20.2584 -20.2584 -20.2462 -20.2462 -20.2273 -20.2273 0.8352 0.8352 0.9689 0.9689 1.0791 1.0791 2.2758 2.2758 2.5773 2.5773 3.5600 3.5600 4.1046 4.1046 4.1699 4.1699 k = 0.6154-0.0888 0.4082 ( 20679 PWs) bands (ev): -43.7465 -43.7465 -43.7453 -43.7453 -43.7413 -43.7413 -43.7413 -43.7413 -39.4034 -39.4034 -39.4019 -39.4019 -20.6377 -20.6377 -20.6321 -20.6321 -20.2784 -20.2784 -20.2595 -20.2595 -20.2452 -20.2452 -20.2276 -20.2276 0.8605 0.8605 0.9392 0.9392 1.1160 1.1160 2.2424 2.2424 2.5631 2.5631 3.4771 3.4771 4.1314 4.1314 4.2212 4.2212 k = 0.6058-0.1055 0.4082 ( 20695 PWs) bands (ev): -43.7464 -43.7464 -43.7454 -43.7454 -43.7413 -43.7413 -43.7413 -43.7413 -39.4033 -39.4033 -39.4021 -39.4021 -20.6373 -20.6373 -20.6325 -20.6325 -20.2781 -20.2781 -20.2605 -20.2605 -20.2441 -20.2441 -20.2280 -20.2280 0.8634 0.8634 0.9118 0.9118 1.1787 1.1787 2.2115 2.2115 2.5500 2.5500 3.3902 3.3902 4.1590 4.1590 4.2721 4.2721 k = 0.5962-0.1221 0.4082 ( 20709 PWs) bands (ev): -43.7463 -43.7463 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4032 -39.4032 -39.4022 -39.4022 -20.6370 -20.6370 -20.6329 -20.6329 -20.2776 -20.2776 -20.2616 -20.2616 -20.2431 -20.2431 -20.2283 -20.2283 0.8549 0.8549 0.8866 0.8866 1.2562 1.2562 2.1831 2.1831 2.5379 2.5379 3.3001 3.3001 4.1874 4.1874 4.3224 4.3224 k = 0.5865-0.1388 0.4082 ( 20705 PWs) bands (ev): -43.7462 -43.7462 -43.7455 -43.7455 -43.7413 -43.7413 -43.7413 -43.7413 -39.4031 -39.4031 -39.4023 -39.4023 -20.6366 -20.6366 -20.6333 -20.6333 -20.2772 -20.2772 -20.2627 -20.2627 -20.2421 -20.2421 -20.2287 -20.2287 0.8420 0.8420 0.8637 0.8637 1.3414 1.3414 2.1573 2.1573 2.5269 2.5269 3.2075 3.2075 4.2165 4.2165 4.3716 4.3716 k = 0.5769-0.1554 0.4082 ( 20681 PWs) bands (ev): -43.7461 -43.7461 -43.7456 -43.7456 -43.7413 -43.7413 -43.7413 -43.7413 -39.4030 -39.4030 -39.4023 -39.4023 -20.6363 -20.6363 -20.6336 -20.6336 -20.2767 -20.2767 -20.2637 -20.2637 -20.2411 -20.2411 -20.2292 -20.2292 0.8279 0.8279 0.8432 0.8432 1.4306 1.4306 2.1342 2.1342 2.5170 2.5170 3.1129 3.1129 4.2463 4.2463 4.4193 4.4194 k = 0.5673-0.1721 0.4082 ( 20673 PWs) bands (ev): -43.7461 -43.7461 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4029 -39.4029 -39.4024 -39.4024 -20.6360 -20.6360 -20.6339 -20.6339 -20.2761 -20.2761 -20.2647 -20.2647 -20.2401 -20.2401 -20.2297 -20.2297 0.8143 0.8143 0.8250 0.8250 1.5221 1.5221 2.1137 2.1137 2.5082 2.5082 3.0173 3.0173 4.2767 4.2767 4.4599 4.4603 k = 0.5577-0.1887 0.4082 ( 20673 PWs) bands (ev): -43.7460 -43.7460 -43.7457 -43.7457 -43.7413 -43.7413 -43.7413 -43.7413 -39.4028 -39.4028 -39.4025 -39.4025 -20.6358 -20.6358 -20.6341 -20.6341 -20.2755 -20.2755 -20.2657 -20.2657 -20.2392 -20.2392 -20.2302 -20.2302 0.8018 0.8018 0.8092 0.8092 1.6147 1.6147 2.0959 2.0959 2.5006 2.5006 2.9212 2.9212 4.3073 4.3073 4.4561 4.4561 k = 0.5481-0.2054 0.4082 ( 20694 PWs) bands (ev): -43.7460 -43.7460 -43.7458 -43.7458 -43.7413 -43.7413 -43.7413 -43.7413 -39.4028 -39.4028 -39.4025 -39.4025 -20.6355 -20.6355 -20.6344 -20.6344 -20.2749 -20.2749 -20.2667 -20.2667 -20.2383 -20.2383 -20.2308 -20.2308 0.7909 0.7909 0.7958 0.7958 1.7072 1.7072 2.0809 2.0809 2.4941 2.4941 2.8257 2.8257 4.3379 4.3379 4.4529 4.4529 k = 0.5385-0.2221 0.4082 ( 20698 PWs) bands (ev): -43.7460 -43.7460 -43.7458 -43.7458 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4026 -39.4026 -20.6354 -20.6354 -20.6345 -20.6345 -20.2742 -20.2742 -20.2677 -20.2677 -20.2374 -20.2374 -20.2314 -20.2314 0.7817 0.7817 0.7848 0.7848 1.7982 1.7982 2.0685 2.0685 2.4888 2.4888 2.7322 2.7322 4.3678 4.3678 4.4504 4.4504 k = 0.5288-0.2387 0.4082 ( 20688 PWs) bands (ev): -43.7459 -43.7459 -43.7458 -43.7458 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4026 -39.4026 -20.6352 -20.6352 -20.6347 -20.6347 -20.2735 -20.2735 -20.2686 -20.2686 -20.2365 -20.2365 -20.2320 -20.2320 0.7745 0.7745 0.7762 0.7762 1.8852 1.8852 2.0589 2.0589 2.4846 2.4846 2.6432 2.6432 4.3962 4.3962 4.4485 4.4485 k = 0.5192-0.2554 0.4082 ( 20682 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4026 -39.4026 -20.6351 -20.6351 -20.6348 -20.6348 -20.2728 -20.2728 -20.2695 -20.2695 -20.2357 -20.2357 -20.2327 -20.2327 0.7693 0.7693 0.7701 0.7701 1.9635 1.9635 2.0520 2.0520 2.4816 2.4816 2.5635 2.5635 4.4211 4.4211 4.4471 4.4471 k = 0.5096-0.2720 0.4082 ( 20694 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6350 -20.6350 -20.6349 -20.6349 -20.2720 -20.2720 -20.2704 -20.2704 -20.2349 -20.2349 -20.2334 -20.2334 0.7662 0.7662 0.7664 0.7664 2.0230 2.0230 2.0479 2.0479 2.4799 2.4799 2.5031 2.5031 4.4392 4.4392 4.4463 4.4463 k = 0.5000-0.2887 0.4082 ( 20708 PWs) bands (ev): -43.7459 -43.7459 -43.7459 -43.7459 -43.7413 -43.7413 -43.7413 -43.7413 -39.4027 -39.4027 -39.4027 -39.4027 -20.6350 -20.6350 -20.6350 -20.6350 -20.2712 -20.2712 -20.2712 -20.2712 -20.2341 -20.2341 -20.2341 -20.2341 0.7651 0.7651 0.7651 0.7651 2.0465 2.0465 2.0465 2.0465 2.4793 2.4793 2.4793 2.4793 4.4461 4.4461 4.4461 4.4461 Writing output data file Li2Ca.save init_run : 0.34s CPU 0.49s WALL ( 1 calls) electrons : 521.32s CPU 525.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 521.32s CPU 525.73s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.21s WALL ( 242 calls) cegterg : 480.38s CPU 483.18s WALL ( 733 calls) Called by sum_band: Called by *egterg: h_psi : 369.76s CPU 371.95s WALL ( 13109 calls) s_psi : 10.65s CPU 10.49s WALL ( 13109 calls) g_psi : 1.09s CPU 1.11s WALL ( 12134 calls) cdiaghg : 62.13s CPU 63.10s WALL ( 12376 calls) cegterg:over : 21.91s CPU 22.32s WALL ( 12134 calls) cegterg:upda : 29.36s CPU 28.89s WALL ( 12134 calls) cegterg:last : 9.39s CPU 9.47s WALL ( 1529 calls) cdiaghg:chol : 3.62s CPU 3.74s WALL ( 12376 calls) cdiaghg:inve : 2.08s CPU 2.00s WALL ( 12376 calls) cdiaghg:para : 3.54s CPU 3.64s WALL ( 24752 calls) Called by h_psi: h_psi:vloc : 343.49s CPU 345.30s WALL ( 13109 calls) h_psi:vnl : 25.06s CPU 25.34s WALL ( 13109 calls) add_vuspsi : 11.55s CPU 11.51s WALL ( 13109 calls) General routines calbec : 13.46s CPU 13.79s WALL ( 13109 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 322.48s CPU 324.11s WALL ( 780404 calls) davcio : 0.30s CPU 0.51s WALL ( 484 calls) Parallel routines fft_scatter : 80.47s CPU 80.96s WALL ( 780419 calls) PWSCF : 9m 9.74s CPU 9m38.27s WALL This run was terminated on: 16:52: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=