Program PWSCF v.5.1.1 starts on 7Oct2015 at 21:14:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaLiAs.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1507 1507 224 Max 44 44 13 1512 1512 229 Sum 2065 2065 583 72437 72437 10869 bravais-lattice index = 14 lattice parameter (alat) = 8.5510 a.u. unit-cell volume = 514.9151 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.551010 celldm(2)= 1.000000 celldm(3)= 0.950939 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.950939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.051592 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /home/autes/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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 344 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0029070 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0029070 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0029070 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0029070 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0029070 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0029070 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0029070 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0029070 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0029070 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0029070 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0029070 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0029070 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0029070 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0029070 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0029070 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0029070 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0029070 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0029070 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0029070 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0029070 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0029070 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0029070 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0029070 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0029070 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0029070 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0029070 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0029070 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0029070 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0029070 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0029070 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0029070 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0029070 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0029070 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0029070 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0029070 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0029070 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0029070 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0029070 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0029070 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0029070 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0029070 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0029070 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0029070 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0029070 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0029070 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0029070 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0029070 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029070 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0029070 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0029070 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0029070 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0029070 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0029070 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0029070 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0029070 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029070 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0029070 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0029070 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0029070 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0029070 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0029070 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0029070 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0029070 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0029070 k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0029070 k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0029070 k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0029070 k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0029070 k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0029070 k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0029070 k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0029070 k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0029070 k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0029070 k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0029070 k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0029070 k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0029070 k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0029070 k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0029070 k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0029070 k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0029070 k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0029070 k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0029070 k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0029070 k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0029070 k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0029070 k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0029070 k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0029070 k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0029070 k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0029070 k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0029070 k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0029070 k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0029070 k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0029070 k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0029070 k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0029070 k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0029070 k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0029070 k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0029070 k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0029070 k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0029070 k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0029070 k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0029070 k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0029070 k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0029070 k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0029070 k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0029070 k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0029070 k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0029070 k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0029070 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 117) = ( 0.0000000 0.0000000 0.0142107), wk = 0.0029070 k( 118) = ( 0.0000000 0.0000000 0.0284214), wk = 0.0029070 k( 119) = ( 0.0000000 0.0000000 0.0426321), wk = 0.0029070 k( 120) = ( 0.0000000 0.0000000 0.0568428), wk = 0.0029070 k( 121) = ( 0.0000000 0.0000000 0.0710535), wk = 0.0029070 k( 122) = ( 0.0000000 0.0000000 0.0852642), wk = 0.0029070 k( 123) = ( 0.0000000 0.0000000 0.0994749), wk = 0.0029070 k( 124) = ( 0.0000000 0.0000000 0.1136856), wk = 0.0029070 k( 125) = ( 0.0000000 0.0000000 0.1278963), wk = 0.0029070 k( 126) = ( 0.0000000 0.0000000 0.1421070), wk = 0.0029070 k( 127) = ( 0.0000000 0.0000000 0.1563177), wk = 0.0029070 k( 128) = ( 0.0000000 0.0000000 0.1705284), wk = 0.0029070 k( 129) = ( 0.0000000 0.0000000 0.1847391), wk = 0.0029070 k( 130) = ( 0.0000000 0.0000000 0.1989498), wk = 0.0029070 k( 131) = ( 0.0000000 0.0000000 0.2131605), wk = 0.0029070 k( 132) = ( 0.0000000 0.0000000 0.2273712), wk = 0.0029070 k( 133) = ( 0.0000000 0.0000000 0.2415819), wk = 0.0029070 k( 134) = ( 0.0000000 0.0000000 0.2557926), wk = 0.0029070 k( 135) = ( 0.0000000 0.0000000 0.2700033), wk = 0.0029070 k( 136) = ( 0.0000000 0.0000000 0.2842140), wk = 0.0029070 k( 137) = ( 0.0000000 0.0000000 0.2984247), wk = 0.0029070 k( 138) = ( 0.0000000 0.0000000 0.3126354), wk = 0.0029070 k( 139) = ( 0.0000000 0.0000000 0.3268461), wk = 0.0029070 k( 140) = ( 0.0000000 0.0000000 0.3410568), wk = 0.0029070 k( 141) = ( 0.0000000 0.0000000 0.3552675), wk = 0.0029070 k( 142) = ( 0.0000000 0.0000000 0.3694782), wk = 0.0029070 k( 143) = ( 0.0000000 0.0000000 0.3836889), wk = 0.0029070 k( 144) = ( 0.0000000 0.0000000 0.3978996), wk = 0.0029070 k( 145) = ( 0.0000000 0.0000000 0.4121103), wk = 0.0029070 k( 146) = ( 0.0000000 0.0000000 0.4263211), wk = 0.0029070 k( 147) = ( 0.0000000 0.0000000 0.4405317), wk = 0.0029070 k( 148) = ( 0.0000000 0.0000000 0.4547424), wk = 0.0029070 k( 149) = ( 0.0000000 0.0000000 0.4689532), wk = 0.0029070 k( 150) = ( 0.0000000 0.0000000 0.4831639), wk = 0.0029070 k( 151) = ( 0.0000000 0.0000000 0.4973746), wk = 0.0029070 k( 152) = ( 0.0000000 0.0000000 0.5115853), wk = 0.0029070 k( 153) = ( 0.0000000 0.0000000 0.5257960), wk = 0.0029070 k( 154) = ( 0.0000000 0.0000000 0.5257960), wk = 0.0029070 k( 155) = ( 0.0121951 0.0070409 0.5257960), wk = 0.0029070 k( 156) = ( 0.0243902 0.0140817 0.5257960), wk = 0.0029070 k( 157) = ( 0.0365854 0.0211226 0.5257960), wk = 0.0029070 k( 158) = ( 0.0487805 0.0281634 0.5257960), wk = 0.0029070 k( 159) = ( 0.0609756 0.0352043 0.5257960), wk = 0.0029070 k( 160) = ( 0.0731707 0.0422451 0.5257960), wk = 0.0029070 k( 161) = ( 0.0853658 0.0492860 0.5257960), wk = 0.0029070 k( 162) = ( 0.0975610 0.0563269 0.5257960), wk = 0.0029070 k( 163) = ( 0.1097561 0.0633677 0.5257960), wk = 0.0029070 k( 164) = ( 0.1219512 0.0704086 0.5257960), wk = 0.0029070 k( 165) = ( 0.1341463 0.0774494 0.5257960), wk = 0.0029070 k( 166) = ( 0.1463415 0.0844903 0.5257960), wk = 0.0029070 k( 167) = ( 0.1585366 0.0915311 0.5257960), wk = 0.0029070 k( 168) = ( 0.1707317 0.0985720 0.5257960), wk = 0.0029070 k( 169) = ( 0.1829268 0.1056129 0.5257960), wk = 0.0029070 k( 170) = ( 0.1951219 0.1126537 0.5257960), wk = 0.0029070 k( 171) = ( 0.2073171 0.1196946 0.5257960), wk = 0.0029070 k( 172) = ( 0.2195122 0.1267354 0.5257960), wk = 0.0029070 k( 173) = ( 0.2317073 0.1337763 0.5257960), wk = 0.0029070 k( 174) = ( 0.2439024 0.1408171 0.5257960), wk = 0.0029070 k( 175) = ( 0.2560976 0.1478580 0.5257960), wk = 0.0029070 k( 176) = ( 0.2682927 0.1548989 0.5257960), wk = 0.0029070 k( 177) = ( 0.2804878 0.1619397 0.5257960), wk = 0.0029070 k( 178) = ( 0.2926829 0.1689806 0.5257960), wk = 0.0029070 k( 179) = ( 0.3048781 0.1760214 0.5257960), wk = 0.0029070 k( 180) = ( 0.3170732 0.1830623 0.5257960), wk = 0.0029070 k( 181) = ( 0.3292683 0.1901031 0.5257960), wk = 0.0029070 k( 182) = ( 0.3414634 0.1971440 0.5257960), wk = 0.0029070 k( 183) = ( 0.3536585 0.2041849 0.5257960), wk = 0.0029070 k( 184) = ( 0.3658537 0.2112257 0.5257960), wk = 0.0029070 k( 185) = ( 0.3780488 0.2182666 0.5257960), wk = 0.0029070 k( 186) = ( 0.3902439 0.2253074 0.5257960), wk = 0.0029070 k( 187) = ( 0.4024390 0.2323483 0.5257960), wk = 0.0029070 k( 188) = ( 0.4146341 0.2393891 0.5257960), wk = 0.0029070 k( 189) = ( 0.4268293 0.2464300 0.5257960), wk = 0.0029070 k( 190) = ( 0.4390244 0.2534708 0.5257960), wk = 0.0029070 k( 191) = ( 0.4512195 0.2605117 0.5257960), wk = 0.0029070 k( 192) = ( 0.4634146 0.2675526 0.5257960), wk = 0.0029070 k( 193) = ( 0.4756098 0.2745934 0.5257960), wk = 0.0029070 k( 194) = ( 0.4878049 0.2816343 0.5257960), wk = 0.0029070 k( 195) = ( 0.5000000 0.2886751 0.5257960), wk = 0.0029070 k( 196) = ( 0.5000000 0.2886751 0.5257960), wk = 0.0029070 k( 197) = ( 0.4930556 0.3007033 0.5257960), wk = 0.0029070 k( 198) = ( 0.4861111 0.3127314 0.5257960), wk = 0.0029070 k( 199) = ( 0.4791667 0.3247595 0.5257960), wk = 0.0029070 k( 200) = ( 0.4722222 0.3367877 0.5257960), wk = 0.0029070 k( 201) = ( 0.4652778 0.3488158 0.5257960), wk = 0.0029070 k( 202) = ( 0.4583333 0.3608439 0.5257960), wk = 0.0029070 k( 203) = ( 0.4513889 0.3728720 0.5257960), wk = 0.0029070 k( 204) = ( 0.4444444 0.3849002 0.5257960), wk = 0.0029070 k( 205) = ( 0.4375000 0.3969283 0.5257960), wk = 0.0029070 k( 206) = ( 0.4305556 0.4089564 0.5257960), wk = 0.0029070 k( 207) = ( 0.4236111 0.4209846 0.5257960), wk = 0.0029070 k( 208) = ( 0.4166667 0.4330127 0.5257960), wk = 0.0029070 k( 209) = ( 0.4097222 0.4450408 0.5257960), wk = 0.0029070 k( 210) = ( 0.4027778 0.4570690 0.5257960), wk = 0.0029070 k( 211) = ( 0.3958333 0.4690971 0.5257960), wk = 0.0029070 k( 212) = ( 0.3888889 0.4811252 0.5257960), wk = 0.0029070 k( 213) = ( 0.3819444 0.4931534 0.5257960), wk = 0.0029070 k( 214) = ( 0.3750000 0.5051815 0.5257960), wk = 0.0029070 k( 215) = ( 0.3680556 0.5172096 0.5257960), wk = 0.0029070 k( 216) = ( 0.3611111 0.5292377 0.5257960), wk = 0.0029070 k( 217) = ( 0.3541667 0.5412659 0.5257960), wk = 0.0029070 k( 218) = ( 0.3472222 0.5532940 0.5257960), wk = 0.0029070 k( 219) = ( 0.3402778 0.5653221 0.5257960), wk = 0.0029070 k( 220) = ( 0.3333333 0.5773503 0.5257960), wk = 0.0029070 k( 221) = ( 0.3333333 0.5773503 0.5257960), wk = 0.0029070 k( 222) = ( 0.3262411 0.5650662 0.5257960), wk = 0.0029070 k( 223) = ( 0.3191489 0.5527822 0.5257960), wk = 0.0029070 k( 224) = ( 0.3120567 0.5404981 0.5257960), wk = 0.0029070 k( 225) = ( 0.3049645 0.5282141 0.5257960), wk = 0.0029070 k( 226) = ( 0.2978723 0.5159300 0.5257960), wk = 0.0029070 k( 227) = ( 0.2907801 0.5036460 0.5257960), wk = 0.0029070 k( 228) = ( 0.2836879 0.4913619 0.5257960), wk = 0.0029070 k( 229) = ( 0.2765957 0.4790779 0.5257960), wk = 0.0029070 k( 230) = ( 0.2695035 0.4667938 0.5257960), wk = 0.0029070 k( 231) = ( 0.2624113 0.4545098 0.5257960), wk = 0.0029070 k( 232) = ( 0.2553191 0.4422257 0.5257960), wk = 0.0029070 k( 233) = ( 0.2482270 0.4299417 0.5257960), wk = 0.0029070 k( 234) = ( 0.2411348 0.4176576 0.5257960), wk = 0.0029070 k( 235) = ( 0.2340425 0.4053736 0.5257960), wk = 0.0029070 k( 236) = ( 0.2269503 0.3930895 0.5257960), wk = 0.0029070 k( 237) = ( 0.2198582 0.3808055 0.5257960), wk = 0.0029070 k( 238) = ( 0.2127660 0.3685215 0.5257960), wk = 0.0029070 k( 239) = ( 0.2056738 0.3562374 0.5257960), wk = 0.0029070 k( 240) = ( 0.1985816 0.3439534 0.5257960), wk = 0.0029070 k( 241) = ( 0.1914894 0.3316693 0.5257960), wk = 0.0029070 k( 242) = ( 0.1843972 0.3193852 0.5257960), wk = 0.0029070 k( 243) = ( 0.1773050 0.3071012 0.5257960), wk = 0.0029070 k( 244) = ( 0.1702128 0.2948172 0.5257960), wk = 0.0029070 k( 245) = ( 0.1631206 0.2825331 0.5257960), wk = 0.0029070 k( 246) = ( 0.1560284 0.2702491 0.5257960), wk = 0.0029070 k( 247) = ( 0.1489362 0.2579650 0.5257960), wk = 0.0029070 k( 248) = ( 0.1418440 0.2456810 0.5257960), wk = 0.0029070 k( 249) = ( 0.1347518 0.2333969 0.5257960), wk = 0.0029070 k( 250) = ( 0.1276596 0.2211129 0.5257960), wk = 0.0029070 k( 251) = ( 0.1205674 0.2088288 0.5257960), wk = 0.0029070 k( 252) = ( 0.1134752 0.1965448 0.5257960), wk = 0.0029070 k( 253) = ( 0.1063830 0.1842607 0.5257960), wk = 0.0029070 k( 254) = ( 0.0992908 0.1719767 0.5257960), wk = 0.0029070 k( 255) = ( 0.0921986 0.1596926 0.5257960), wk = 0.0029070 k( 256) = ( 0.0851064 0.1474086 0.5257960), wk = 0.0029070 k( 257) = ( 0.0780142 0.1351245 0.5257960), wk = 0.0029070 k( 258) = ( 0.0709220 0.1228405 0.5257960), wk = 0.0029070 k( 259) = ( 0.0638298 0.1105564 0.5257960), wk = 0.0029070 k( 260) = ( 0.0567376 0.0982724 0.5257960), wk = 0.0029070 k( 261) = ( 0.0496454 0.0859883 0.5257960), wk = 0.0029070 k( 262) = ( 0.0425532 0.0737043 0.5257960), wk = 0.0029070 k( 263) = ( 0.0354610 0.0614202 0.5257960), wk = 0.0029070 k( 264) = ( 0.0283688 0.0491362 0.5257960), wk = 0.0029070 k( 265) = ( 0.0212766 0.0368522 0.5257960), wk = 0.0029070 k( 266) = ( 0.0141844 0.0245681 0.5257960), wk = 0.0029070 k( 267) = ( 0.0070922 0.0122841 0.5257960), wk = 0.0029070 k( 268) = ( 0.0000000 0.0000000 0.5257960), wk = 0.0029070 k( 269) = ( 0.5000000 0.2886751 0.5257960), wk = 0.0029070 k( 270) = ( 0.5000000 0.2886751 0.5115853), wk = 0.0029070 k( 271) = ( 0.5000000 0.2886751 0.4973746), wk = 0.0029070 k( 272) = ( 0.5000000 0.2886751 0.4831639), wk = 0.0029070 k( 273) = ( 0.5000000 0.2886751 0.4689532), wk = 0.0029070 k( 274) = ( 0.5000000 0.2886751 0.4547424), wk = 0.0029070 k( 275) = ( 0.5000000 0.2886751 0.4405317), wk = 0.0029070 k( 276) = ( 0.5000000 0.2886751 0.4263211), wk = 0.0029070 k( 277) = ( 0.5000000 0.2886751 0.4121103), wk = 0.0029070 k( 278) = ( 0.5000000 0.2886751 0.3978996), wk = 0.0029070 k( 279) = ( 0.5000000 0.2886751 0.3836889), wk = 0.0029070 k( 280) = ( 0.5000000 0.2886751 0.3694782), wk = 0.0029070 k( 281) = ( 0.5000000 0.2886751 0.3552675), wk = 0.0029070 k( 282) = ( 0.5000000 0.2886751 0.3410568), wk = 0.0029070 k( 283) = ( 0.5000000 0.2886751 0.3268461), wk = 0.0029070 k( 284) = ( 0.5000000 0.2886751 0.3126354), wk = 0.0029070 k( 285) = ( 0.5000000 0.2886751 0.2984247), wk = 0.0029070 k( 286) = ( 0.5000000 0.2886751 0.2842140), wk = 0.0029070 k( 287) = ( 0.5000000 0.2886751 0.2700033), wk = 0.0029070 k( 288) = ( 0.5000000 0.2886751 0.2557926), wk = 0.0029070 k( 289) = ( 0.5000000 0.2886751 0.2415819), wk = 0.0029070 k( 290) = ( 0.5000000 0.2886751 0.2273712), wk = 0.0029070 k( 291) = ( 0.5000000 0.2886751 0.2131605), wk = 0.0029070 k( 292) = ( 0.5000000 0.2886751 0.1989498), wk = 0.0029070 k( 293) = ( 0.5000000 0.2886751 0.1847391), wk = 0.0029070 k( 294) = ( 0.5000000 0.2886751 0.1705284), wk = 0.0029070 k( 295) = ( 0.5000000 0.2886751 0.1563177), wk = 0.0029070 k( 296) = ( 0.5000000 0.2886751 0.1421070), wk = 0.0029070 k( 297) = ( 0.5000000 0.2886751 0.1278963), wk = 0.0029070 k( 298) = ( 0.5000000 0.2886751 0.1136856), wk = 0.0029070 k( 299) = ( 0.5000000 0.2886751 0.0994749), wk = 0.0029070 k( 300) = ( 0.5000000 0.2886751 0.0852642), wk = 0.0029070 k( 301) = ( 0.5000000 0.2886751 0.0710535), wk = 0.0029070 k( 302) = ( 0.5000000 0.2886751 0.0568428), wk = 0.0029070 k( 303) = ( 0.5000000 0.2886751 0.0426321), wk = 0.0029070 k( 304) = ( 0.5000000 0.2886751 0.0284214), wk = 0.0029070 k( 305) = ( 0.5000000 0.2886751 0.0142107), wk = 0.0029070 k( 306) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 307) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 308) = ( 0.3333333 0.5773503 0.0142107), wk = 0.0029070 k( 309) = ( 0.3333333 0.5773503 0.0284214), wk = 0.0029070 k( 310) = ( 0.3333333 0.5773503 0.0426321), wk = 0.0029070 k( 311) = ( 0.3333333 0.5773503 0.0568428), wk = 0.0029070 k( 312) = ( 0.3333333 0.5773503 0.0710535), wk = 0.0029070 k( 313) = ( 0.3333333 0.5773503 0.0852642), wk = 0.0029070 k( 314) = ( 0.3333333 0.5773503 0.0994749), wk = 0.0029070 k( 315) = ( 0.3333333 0.5773503 0.1136856), wk = 0.0029070 k( 316) = ( 0.3333333 0.5773503 0.1278963), wk = 0.0029070 k( 317) = ( 0.3333333 0.5773503 0.1421070), wk = 0.0029070 k( 318) = ( 0.3333333 0.5773503 0.1563177), wk = 0.0029070 k( 319) = ( 0.3333333 0.5773503 0.1705284), wk = 0.0029070 k( 320) = ( 0.3333333 0.5773503 0.1847391), wk = 0.0029070 k( 321) = ( 0.3333333 0.5773503 0.1989498), wk = 0.0029070 k( 322) = ( 0.3333333 0.5773503 0.2131605), wk = 0.0029070 k( 323) = ( 0.3333333 0.5773503 0.2273712), wk = 0.0029070 k( 324) = ( 0.3333333 0.5773503 0.2415819), wk = 0.0029070 k( 325) = ( 0.3333333 0.5773503 0.2557926), wk = 0.0029070 k( 326) = ( 0.3333333 0.5773503 0.2700033), wk = 0.0029070 k( 327) = ( 0.3333333 0.5773503 0.2842140), wk = 0.0029070 k( 328) = ( 0.3333333 0.5773503 0.2984247), wk = 0.0029070 k( 329) = ( 0.3333333 0.5773503 0.3126354), wk = 0.0029070 k( 330) = ( 0.3333333 0.5773503 0.3268461), wk = 0.0029070 k( 331) = ( 0.3333333 0.5773503 0.3410568), wk = 0.0029070 k( 332) = ( 0.3333333 0.5773503 0.3552675), wk = 0.0029070 k( 333) = ( 0.3333333 0.5773503 0.3694782), wk = 0.0029070 k( 334) = ( 0.3333333 0.5773503 0.3836889), wk = 0.0029070 k( 335) = ( 0.3333333 0.5773503 0.3978996), wk = 0.0029070 k( 336) = ( 0.3333333 0.5773503 0.4121103), wk = 0.0029070 k( 337) = ( 0.3333333 0.5773503 0.4263211), wk = 0.0029070 k( 338) = ( 0.3333333 0.5773503 0.4405317), wk = 0.0029070 k( 339) = ( 0.3333333 0.5773503 0.4547424), wk = 0.0029070 k( 340) = ( 0.3333333 0.5773503 0.4689532), wk = 0.0029070 k( 341) = ( 0.3333333 0.5773503 0.4831639), wk = 0.0029070 k( 342) = ( 0.3333333 0.5773503 0.4973746), wk = 0.0029070 k( 343) = ( 0.3333333 0.5773503 0.5115853), wk = 0.0029070 k( 344) = ( 0.3333333 0.5773503 0.5257960), wk = 0.0029070 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0121951 0.0000000 0.0000000), wk = 0.0029070 k( 3) = ( 0.0243902 0.0000000 0.0000000), wk = 0.0029070 k( 4) = ( 0.0365854 0.0000000 0.0000000), wk = 0.0029070 k( 5) = ( 0.0487805 0.0000000 0.0000000), wk = 0.0029070 k( 6) = ( 0.0609756 0.0000000 0.0000000), wk = 0.0029070 k( 7) = ( 0.0731707 0.0000000 0.0000000), wk = 0.0029070 k( 8) = ( 0.0853658 0.0000000 0.0000000), wk = 0.0029070 k( 9) = ( 0.0975610 0.0000000 0.0000000), wk = 0.0029070 k( 10) = ( 0.1097561 0.0000000 0.0000000), wk = 0.0029070 k( 11) = ( 0.1219512 0.0000000 0.0000000), wk = 0.0029070 k( 12) = ( 0.1341463 0.0000000 0.0000000), wk = 0.0029070 k( 13) = ( 0.1463415 0.0000000 0.0000000), wk = 0.0029070 k( 14) = ( 0.1585366 0.0000000 0.0000000), wk = 0.0029070 k( 15) = ( 0.1707317 0.0000000 -0.0000000), wk = 0.0029070 k( 16) = ( 0.1829268 0.0000000 0.0000000), wk = 0.0029070 k( 17) = ( 0.1951219 0.0000000 0.0000000), wk = 0.0029070 k( 18) = ( 0.2073171 -0.0000000 0.0000000), wk = 0.0029070 k( 19) = ( 0.2195122 0.0000000 0.0000000), wk = 0.0029070 k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0029070 k( 21) = ( 0.2439024 0.0000000 0.0000000), wk = 0.0029070 k( 22) = ( 0.2560976 0.0000000 0.0000000), wk = 0.0029070 k( 23) = ( 0.2682927 0.0000000 0.0000000), wk = 0.0029070 k( 24) = ( 0.2804878 0.0000000 0.0000000), wk = 0.0029070 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0029070 k( 26) = ( 0.3048781 0.0000000 0.0000000), wk = 0.0029070 k( 27) = ( 0.3170732 0.0000000 0.0000000), wk = 0.0029070 k( 28) = ( 0.3292683 0.0000000 -0.0000000), wk = 0.0029070 k( 29) = ( 0.3414634 0.0000000 0.0000000), wk = 0.0029070 k( 30) = ( 0.3536585 0.0000000 0.0000000), wk = 0.0029070 k( 31) = ( 0.3658537 0.0000000 0.0000000), wk = 0.0029070 k( 32) = ( 0.3780488 0.0000000 0.0000000), wk = 0.0029070 k( 33) = ( 0.3902439 0.0000000 0.0000000), wk = 0.0029070 k( 34) = ( 0.4024390 0.0000000 0.0000000), wk = 0.0029070 k( 35) = ( 0.4146341 0.0000000 0.0000000), wk = 0.0029070 k( 36) = ( 0.4268293 -0.0000000 0.0000000), wk = 0.0029070 k( 37) = ( 0.4390244 0.0000000 0.0000000), wk = 0.0029070 k( 38) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0029070 k( 39) = ( 0.4634146 0.0000000 0.0000000), wk = 0.0029070 k( 40) = ( 0.4756098 0.0000000 0.0000000), wk = 0.0029070 k( 41) = ( 0.4878049 0.0000000 0.0000000), wk = 0.0029070 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 44) = ( 0.4930556 0.0138889 0.0000000), wk = 0.0029070 k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0029070 k( 46) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0029070 k( 47) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0029070 k( 48) = ( 0.4652778 0.0694444 0.0000000), wk = 0.0029070 k( 49) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0029070 k( 50) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0029070 k( 51) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0029070 k( 52) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0029070 k( 53) = ( 0.4305556 0.1388889 0.0000000), wk = 0.0029070 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0029070 k( 55) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0029070 k( 56) = ( 0.4097222 0.1805556 0.0000000), wk = 0.0029070 k( 57) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0029070 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0029070 k( 59) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029070 k( 60) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0029070 k( 61) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0029070 k( 62) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0029070 k( 63) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0029070 k( 64) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0029070 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0029070 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0029070 k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029070 k( 68) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029070 k( 69) = ( 0.3262411 0.3262411 0.0000000), wk = 0.0029070 k( 70) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0029070 k( 71) = ( 0.3120567 0.3120567 -0.0000000), wk = 0.0029070 k( 72) = ( 0.3049645 0.3049645 0.0000000), wk = 0.0029070 k( 73) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0029070 k( 74) = ( 0.2907801 0.2907801 0.0000000), wk = 0.0029070 k( 75) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0029070 k( 76) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0029070 k( 77) = ( 0.2695035 0.2695035 -0.0000000), wk = 0.0029070 k( 78) = ( 0.2624113 0.2624113 0.0000000), wk = 0.0029070 k( 79) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0029070 k( 80) = ( 0.2482270 0.2482269 0.0000000), wk = 0.0029070 k( 81) = ( 0.2411348 0.2411347 -0.0000000), wk = 0.0029070 k( 82) = ( 0.2340425 0.2340425 0.0000000), wk = 0.0029070 k( 83) = ( 0.2269503 0.2269503 -0.0000000), wk = 0.0029070 k( 84) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0029070 k( 85) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0029070 k( 86) = ( 0.2056738 0.2056738 0.0000000), wk = 0.0029070 k( 87) = ( 0.1985816 0.1985816 0.0000000), wk = 0.0029070 k( 88) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0029070 k( 89) = ( 0.1843972 0.1843972 0.0000000), wk = 0.0029070 k( 90) = ( 0.1773050 0.1773050 0.0000000), wk = 0.0029070 k( 91) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0029070 k( 92) = ( 0.1631206 0.1631206 0.0000000), wk = 0.0029070 k( 93) = ( 0.1560284 0.1560284 -0.0000000), wk = 0.0029070 k( 94) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0029070 k( 95) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0029070 k( 96) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0029070 k( 97) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0029070 k( 98) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0029070 k( 99) = ( 0.1134752 0.1134752 0.0000000), wk = 0.0029070 k( 100) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0029070 k( 101) = ( 0.0992908 0.0992908 0.0000000), wk = 0.0029070 k( 102) = ( 0.0921986 0.0921986 0.0000000), wk = 0.0029070 k( 103) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0029070 k( 104) = ( 0.0780142 0.0780142 0.0000000), wk = 0.0029070 k( 105) = ( 0.0709220 0.0709220 0.0000000), wk = 0.0029070 k( 106) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0029070 k( 107) = ( 0.0567376 0.0567376 0.0000000), wk = 0.0029070 k( 108) = ( 0.0496454 0.0496454 0.0000000), wk = 0.0029070 k( 109) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0029070 k( 110) = ( 0.0354610 0.0354610 0.0000000), wk = 0.0029070 k( 111) = ( 0.0283688 0.0283688 0.0000000), wk = 0.0029070 k( 112) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0029070 k( 113) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0029070 k( 114) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0029070 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 117) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0029070 k( 118) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0029070 k( 119) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0029070 k( 120) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0029070 k( 121) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0029070 k( 122) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0029070 k( 123) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0029070 k( 124) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0029070 k( 125) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0029070 k( 126) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0029070 k( 127) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0029070 k( 128) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0029070 k( 129) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0029070 k( 130) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0029070 k( 131) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0029070 k( 132) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0029070 k( 133) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0029070 k( 134) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0029070 k( 135) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0029070 k( 136) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0029070 k( 137) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0029070 k( 138) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0029070 k( 139) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0029070 k( 140) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0029070 k( 141) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0029070 k( 142) = ( 0.0000000 0.0000000 0.3513513), wk = 0.0029070 k( 143) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0029070 k( 144) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0029070 k( 145) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0029070 k( 146) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0029070 k( 147) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0029070 k( 148) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0029070 k( 149) = ( 0.0000000 0.0000000 0.4459459), wk = 0.0029070 k( 150) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0029070 k( 151) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0029070 k( 152) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0029070 k( 153) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 155) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0029070 k( 156) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0029070 k( 157) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0029070 k( 158) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0029070 k( 159) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0029070 k( 160) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0029070 k( 161) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0029070 k( 162) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0029070 k( 163) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0029070 k( 164) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0029070 k( 165) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0029070 k( 166) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0029070 k( 167) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0029070 k( 168) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0029070 k( 169) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0029070 k( 170) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0029070 k( 171) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0029070 k( 172) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0029070 k( 173) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0029070 k( 174) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0029070 k( 175) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0029070 k( 176) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0029070 k( 177) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0029070 k( 178) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0029070 k( 179) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0029070 k( 180) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0029070 k( 181) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0029070 k( 182) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0029070 k( 183) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0029070 k( 184) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0029070 k( 185) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0029070 k( 186) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0029070 k( 187) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0029070 k( 188) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0029070 k( 189) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0029070 k( 190) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0029070 k( 191) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0029070 k( 192) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0029070 k( 193) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0029070 k( 194) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0029070 k( 195) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029070 k( 196) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029070 k( 197) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0029070 k( 198) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0029070 k( 199) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0029070 k( 200) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0029070 k( 201) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0029070 k( 202) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0029070 k( 203) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0029070 k( 204) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029070 k( 205) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0029070 k( 206) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0029070 k( 207) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0029070 k( 208) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0029070 k( 209) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0029070 k( 210) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0029070 k( 211) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0029070 k( 212) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029070 k( 213) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0029070 k( 214) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0029070 k( 215) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0029070 k( 216) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0029070 k( 217) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0029070 k( 218) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0029070 k( 219) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0029070 k( 220) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 k( 222) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0029070 k( 223) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0029070 k( 224) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0029070 k( 225) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0029070 k( 226) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0029070 k( 227) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0029070 k( 228) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0029070 k( 229) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0029070 k( 230) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0029070 k( 231) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0029070 k( 232) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0029070 k( 233) = ( 0.2482270 0.2482269 0.5000000), wk = 0.0029070 k( 234) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0029070 k( 235) = ( 0.2340425 0.2340425 0.5000000), wk = 0.0029070 k( 236) = ( 0.2269503 0.2269503 0.5000000), wk = 0.0029070 k( 237) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0029070 k( 238) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0029070 k( 239) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0029070 k( 240) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0029070 k( 241) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0029070 k( 242) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0029070 k( 243) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0029070 k( 244) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0029070 k( 245) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0029070 k( 246) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0029070 k( 247) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0029070 k( 248) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0029070 k( 249) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0029070 k( 250) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0029070 k( 251) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0029070 k( 252) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0029070 k( 253) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0029070 k( 254) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0029070 k( 255) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0029070 k( 256) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0029070 k( 257) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0029070 k( 258) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0029070 k( 259) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0029070 k( 260) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0029070 k( 261) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0029070 k( 262) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0029070 k( 263) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0029070 k( 264) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0029070 k( 265) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0029070 k( 266) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0029070 k( 267) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0029070 k( 268) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 269) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029070 k( 270) = ( 0.5000000 0.0000000 0.4864865), wk = 0.0029070 k( 271) = ( 0.5000000 0.0000000 0.4729730), wk = 0.0029070 k( 272) = ( 0.5000000 0.0000000 0.4594595), wk = 0.0029070 k( 273) = ( 0.5000000 0.0000000 0.4459459), wk = 0.0029070 k( 274) = ( 0.5000000 0.0000000 0.4324324), wk = 0.0029070 k( 275) = ( 0.5000000 0.0000000 0.4189189), wk = 0.0029070 k( 276) = ( 0.5000000 0.0000000 0.4054054), wk = 0.0029070 k( 277) = ( 0.5000000 0.0000000 0.3918919), wk = 0.0029070 k( 278) = ( 0.5000000 0.0000000 0.3783784), wk = 0.0029070 k( 279) = ( 0.5000000 0.0000000 0.3648649), wk = 0.0029070 k( 280) = ( 0.5000000 0.0000000 0.3513513), wk = 0.0029070 k( 281) = ( 0.5000000 0.0000000 0.3378378), wk = 0.0029070 k( 282) = ( 0.5000000 0.0000000 0.3243243), wk = 0.0029070 k( 283) = ( 0.5000000 0.0000000 0.3108108), wk = 0.0029070 k( 284) = ( 0.5000000 0.0000000 0.2972973), wk = 0.0029070 k( 285) = ( 0.5000000 0.0000000 0.2837838), wk = 0.0029070 k( 286) = ( 0.5000000 0.0000000 0.2702703), wk = 0.0029070 k( 287) = ( 0.5000000 0.0000000 0.2567568), wk = 0.0029070 k( 288) = ( 0.5000000 0.0000000 0.2432432), wk = 0.0029070 k( 289) = ( 0.5000000 0.0000000 0.2297297), wk = 0.0029070 k( 290) = ( 0.5000000 0.0000000 0.2162162), wk = 0.0029070 k( 291) = ( 0.5000000 0.0000000 0.2027027), wk = 0.0029070 k( 292) = ( 0.5000000 0.0000000 0.1891892), wk = 0.0029070 k( 293) = ( 0.5000000 0.0000000 0.1756757), wk = 0.0029070 k( 294) = ( 0.5000000 0.0000000 0.1621622), wk = 0.0029070 k( 295) = ( 0.5000000 0.0000000 0.1486486), wk = 0.0029070 k( 296) = ( 0.5000000 0.0000000 0.1351351), wk = 0.0029070 k( 297) = ( 0.5000000 0.0000000 0.1216216), wk = 0.0029070 k( 298) = ( 0.5000000 0.0000000 0.1081081), wk = 0.0029070 k( 299) = ( 0.5000000 0.0000000 0.0945946), wk = 0.0029070 k( 300) = ( 0.5000000 0.0000000 0.0810811), wk = 0.0029070 k( 301) = ( 0.5000000 0.0000000 0.0675676), wk = 0.0029070 k( 302) = ( 0.5000000 0.0000000 0.0540540), wk = 0.0029070 k( 303) = ( 0.5000000 0.0000000 0.0405405), wk = 0.0029070 k( 304) = ( 0.5000000 0.0000000 0.0270270), wk = 0.0029070 k( 305) = ( 0.5000000 0.0000000 0.0135135), wk = 0.0029070 k( 306) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029070 k( 307) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029070 k( 308) = ( 0.3333333 0.3333333 0.0135135), wk = 0.0029070 k( 309) = ( 0.3333333 0.3333333 0.0270270), wk = 0.0029070 k( 310) = ( 0.3333333 0.3333333 0.0405405), wk = 0.0029070 k( 311) = ( 0.3333333 0.3333333 0.0540540), wk = 0.0029070 k( 312) = ( 0.3333333 0.3333333 0.0675676), wk = 0.0029070 k( 313) = ( 0.3333333 0.3333333 0.0810811), wk = 0.0029070 k( 314) = ( 0.3333333 0.3333333 0.0945946), wk = 0.0029070 k( 315) = ( 0.3333333 0.3333333 0.1081081), wk = 0.0029070 k( 316) = ( 0.3333333 0.3333333 0.1216216), wk = 0.0029070 k( 317) = ( 0.3333333 0.3333333 0.1351351), wk = 0.0029070 k( 318) = ( 0.3333333 0.3333333 0.1486486), wk = 0.0029070 k( 319) = ( 0.3333333 0.3333333 0.1621622), wk = 0.0029070 k( 320) = ( 0.3333333 0.3333333 0.1756757), wk = 0.0029070 k( 321) = ( 0.3333333 0.3333333 0.1891892), wk = 0.0029070 k( 322) = ( 0.3333333 0.3333333 0.2027027), wk = 0.0029070 k( 323) = ( 0.3333333 0.3333333 0.2162162), wk = 0.0029070 k( 324) = ( 0.3333333 0.3333333 0.2297297), wk = 0.0029070 k( 325) = ( 0.3333333 0.3333333 0.2432432), wk = 0.0029070 k( 326) = ( 0.3333333 0.3333333 0.2567568), wk = 0.0029070 k( 327) = ( 0.3333333 0.3333333 0.2702703), wk = 0.0029070 k( 328) = ( 0.3333333 0.3333333 0.2837838), wk = 0.0029070 k( 329) = ( 0.3333333 0.3333333 0.2972973), wk = 0.0029070 k( 330) = ( 0.3333333 0.3333333 0.3108108), wk = 0.0029070 k( 331) = ( 0.3333333 0.3333333 0.3243243), wk = 0.0029070 k( 332) = ( 0.3333333 0.3333333 0.3378378), wk = 0.0029070 k( 333) = ( 0.3333333 0.3333333 0.3513513), wk = 0.0029070 k( 334) = ( 0.3333333 0.3333333 0.3648649), wk = 0.0029070 k( 335) = ( 0.3333333 0.3333333 0.3783784), wk = 0.0029070 k( 336) = ( 0.3333333 0.3333333 0.3918919), wk = 0.0029070 k( 337) = ( 0.3333333 0.3333333 0.4054054), wk = 0.0029070 k( 338) = ( 0.3333333 0.3333333 0.4189189), wk = 0.0029070 k( 339) = ( 0.3333333 0.3333333 0.4324324), wk = 0.0029070 k( 340) = ( 0.3333333 0.3333333 0.4459459), wk = 0.0029070 k( 341) = ( 0.3333333 0.3333333 0.4594595), wk = 0.0029070 k( 342) = ( 0.3333333 0.3333333 0.4729730), wk = 0.0029070 k( 343) = ( 0.3333333 0.3333333 0.4864865), wk = 0.0029070 k( 344) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 Dense grid: 72437 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 398, 26) NL pseudopotentials 0.19 Mb ( 199, 63) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 398, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 63, 2, 26) The potential is recalculated from file : ./BaLiAs.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.6 secs Computing kpt #: 2 total cpu time spent up to now is 43.6 secs Computing kpt #: 3 total cpu time spent up to now is 44.6 secs Computing kpt #: 4 total cpu time spent up to now is 45.7 secs Computing kpt #: 5 total cpu time spent up to now is 46.7 secs Computing kpt #: 6 total cpu time spent up to now is 47.7 secs Computing kpt #: 7 total cpu time spent up to now is 48.8 secs Computing kpt #: 8 total cpu time spent up to now is 49.8 secs Computing kpt #: 9 total cpu time spent up to now is 50.9 secs Computing kpt #: 10 total cpu time spent up to now is 51.9 secs Computing kpt #: 11 total cpu time spent up to now is 52.9 secs Computing kpt #: 12 total cpu time spent up to now is 54.0 secs Computing kpt #: 13 total cpu time spent up to now is 55.0 secs Computing kpt #: 14 total cpu time spent up to now is 56.1 secs Computing kpt #: 15 total cpu time spent up to now is 57.1 secs Computing kpt #: 16 total cpu time spent up to now is 58.2 secs Computing kpt #: 17 total cpu time spent up to now is 59.3 secs Computing kpt #: 18 total cpu time spent up to now is 60.5 secs Computing kpt #: 19 total cpu time spent up to now is 61.7 secs Computing kpt #: 20 total cpu time spent up to now is 62.9 secs Computing kpt #: 21 total cpu time spent up to now is 64.1 secs Computing kpt #: 22 total cpu time spent up to now is 65.2 secs Computing kpt #: 23 total cpu time spent up to now is 66.4 secs Computing kpt #: 24 total cpu time spent up to now is 67.7 secs Computing kpt #: 25 total cpu time spent up to now is 69.0 secs Computing kpt #: 26 total cpu time spent up to now is 70.5 secs Computing kpt #: 27 total cpu time spent up to now is 71.8 secs Computing kpt #: 28 total cpu time spent up to now is 73.0 secs Computing kpt #: 29 total cpu time spent up to now is 74.2 secs Computing kpt #: 30 total cpu time spent up to now is 75.4 secs Computing kpt #: 31 total cpu time spent up to now is 76.7 secs Computing kpt #: 32 total cpu time spent up to now is 78.0 secs Computing kpt #: 33 total cpu time spent up to now is 79.2 secs Computing kpt #: 34 total cpu time spent up to now is 80.4 secs Computing kpt #: 35 total cpu time spent up to now is 83.3 secs Computing kpt #: 36 total cpu time spent up to now is 86.0 secs Computing kpt #: 37 total cpu time spent up to now is 87.1 secs Computing kpt #: 38 total cpu time spent up to now is 88.3 secs Computing kpt #: 39 total cpu time spent up to now is 89.5 secs Computing kpt #: 40 total cpu time spent up to now is 90.7 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 93.0 secs Computing kpt #: 43 total cpu time spent up to now is 94.2 secs Computing kpt #: 44 total cpu time spent up to now is 95.3 secs Computing kpt #: 45 total cpu time spent up to now is 96.4 secs Computing kpt #: 46 total cpu time spent up to now is 97.5 secs Computing kpt #: 47 total cpu time spent up to now is 98.7 secs Computing kpt #: 48 total cpu time spent up to now is 99.8 secs Computing kpt #: 49 total cpu time spent up to now is 101.0 secs Computing kpt #: 50 total cpu time spent up to now is 102.1 secs Computing kpt #: 51 total cpu time spent up to now is 104.6 secs Computing kpt #: 52 total cpu time spent up to now is 107.3 secs Computing kpt #: 53 total cpu time spent up to now is 108.5 secs Computing kpt #: 54 total cpu time spent up to now is 109.5 secs Computing kpt #: 55 total cpu time spent up to now is 110.5 secs Computing kpt #: 56 total cpu time spent up to now is 111.5 secs Computing kpt #: 57 total cpu time spent up to now is 112.5 secs Computing kpt #: 58 total cpu time spent up to now is 113.5 secs Computing kpt #: 59 total cpu time spent up to now is 114.4 secs Computing kpt #: 60 total cpu time spent up to now is 115.3 secs Computing kpt #: 61 total cpu time spent up to now is 116.1 secs Computing kpt #: 62 total cpu time spent up to now is 117.0 secs Computing kpt #: 63 total cpu time spent up to now is 117.8 secs Computing kpt #: 64 total cpu time spent up to now is 118.7 secs Computing kpt #: 65 total cpu time spent up to now is 119.5 secs Computing kpt #: 66 total cpu time spent up to now is 120.4 secs Computing kpt #: 67 total cpu time spent up to now is 121.3 secs Computing kpt #: 68 total cpu time spent up to now is 122.1 secs Computing kpt #: 69 total cpu time spent up to now is 122.9 secs Computing kpt #: 70 total cpu time spent up to now is 123.7 secs Computing kpt #: 71 total cpu time spent up to now is 124.7 secs Computing kpt #: 72 total cpu time spent up to now is 126.1 secs Computing kpt #: 73 total cpu time spent up to now is 128.2 secs Computing kpt #: 74 total cpu time spent up to now is 129.8 secs Computing kpt #: 75 total cpu time spent up to now is 130.6 secs Computing kpt #: 76 total cpu time spent up to now is 131.7 secs Computing kpt #: 77 total cpu time spent up to now is 132.8 secs Computing kpt #: 78 total cpu time spent up to now is 133.9 secs Computing kpt #: 79 total cpu time spent up to now is 135.0 secs Computing kpt #: 80 total cpu time spent up to now is 136.2 secs Computing kpt #: 81 total cpu time spent up to now is 137.5 secs Computing kpt #: 82 total cpu time spent up to now is 138.6 secs Computing kpt #: 83 total cpu time spent up to now is 139.6 secs Computing kpt #: 84 total cpu time spent up to now is 140.7 secs Computing kpt #: 85 total cpu time spent up to now is 141.7 secs Computing kpt #: 86 total cpu time spent up to now is 142.6 secs Computing kpt #: 87 total cpu time spent up to now is 143.6 secs Computing kpt #: 88 total cpu time spent up to now is 144.7 secs Computing kpt #: 89 total cpu time spent up to now is 146.5 secs Computing kpt #: 90 total cpu time spent up to now is 148.7 secs Computing kpt #: 91 total cpu time spent up to now is 150.7 secs Computing kpt #: 92 total cpu time spent up to now is 151.7 secs Computing kpt #: 93 total cpu time spent up to now is 152.7 secs Computing kpt #: 94 total cpu time spent up to now is 153.8 secs Computing kpt #: 95 total cpu time spent up to now is 154.8 secs Computing kpt #: 96 total cpu time spent up to now is 156.0 secs Computing kpt #: 97 total cpu time spent up to now is 157.1 secs Computing kpt #: 98 total cpu time spent up to now is 158.3 secs Computing kpt #: 99 total cpu time spent up to now is 159.7 secs Computing kpt #: 100 total cpu time spent up to now is 161.2 secs Computing kpt #: 101 total cpu time spent up to now is 162.5 secs Computing kpt #: 102 total cpu time spent up to now is 163.6 secs Computing kpt #: 103 total cpu time spent up to now is 164.6 secs Computing kpt #: 104 total cpu time spent up to now is 165.9 secs Computing kpt #: 105 total cpu time spent up to now is 167.3 secs Computing kpt #: 106 total cpu time spent up to now is 170.1 secs Computing kpt #: 107 total cpu time spent up to now is 172.0 secs Computing kpt #: 108 total cpu time spent up to now is 173.1 secs Computing kpt #: 109 total cpu time spent up to now is 174.1 secs Computing kpt #: 110 total cpu time spent up to now is 175.2 secs Computing kpt #: 111 total cpu time spent up to now is 176.4 secs Computing kpt #: 112 total cpu time spent up to now is 177.4 secs Computing kpt #: 113 total cpu time spent up to now is 178.4 secs Computing kpt #: 114 total cpu time spent up to now is 179.5 secs Computing kpt #: 115 total cpu time spent up to now is 180.5 secs Computing kpt #: 116 total cpu time spent up to now is 181.6 secs Computing kpt #: 117 total cpu time spent up to now is 182.6 secs Computing kpt #: 118 total cpu time spent up to now is 183.7 secs Computing kpt #: 119 total cpu time spent up to now is 184.7 secs Computing kpt #: 120 total cpu time spent up to now is 185.8 secs Computing kpt #: 121 total cpu time spent up to now is 186.9 secs Computing kpt #: 122 total cpu time spent up to now is 188.0 secs Computing kpt #: 123 total cpu time spent up to now is 189.4 secs Computing kpt #: 124 total cpu time spent up to now is 192.1 secs Computing kpt #: 125 total cpu time spent up to now is 194.0 secs Computing kpt #: 126 total cpu time spent up to now is 194.9 secs Computing kpt #: 127 total cpu time spent up to now is 195.9 secs Computing kpt #: 128 total cpu time spent up to now is 197.2 secs Computing kpt #: 129 total cpu time spent up to now is 198.1 secs Computing kpt #: 130 total cpu time spent up to now is 199.0 secs Computing kpt #: 131 total cpu time spent up to now is 199.9 secs Computing kpt #: 132 total cpu time spent up to now is 200.9 secs Computing kpt #: 133 total cpu time spent up to now is 202.0 secs Computing kpt #: 134 total cpu time spent up to now is 202.9 secs Computing kpt #: 135 total cpu time spent up to now is 203.8 secs Computing kpt #: 136 total cpu time spent up to now is 205.1 secs Computing kpt #: 137 total cpu time spent up to now is 206.8 secs Computing kpt #: 138 total cpu time spent up to now is 208.0 secs Computing kpt #: 139 total cpu time spent up to now is 209.9 secs Computing kpt #: 140 total cpu time spent up to now is 213.3 secs Computing kpt #: 141 total cpu time spent up to now is 214.9 secs Computing kpt #: 142 total cpu time spent up to now is 216.2 secs Computing kpt #: 143 total cpu time spent up to now is 217.7 secs Computing kpt #: 144 total cpu time spent up to now is 218.9 secs Computing kpt #: 145 total cpu time spent up to now is 220.2 secs Computing kpt #: 146 total cpu time spent up to now is 221.6 secs Computing kpt #: 147 total cpu time spent up to now is 222.8 secs Computing kpt #: 148 total cpu time spent up to now is 223.8 secs Computing kpt #: 149 total cpu time spent up to now is 224.6 secs Computing kpt #: 150 total cpu time spent up to now is 225.5 secs Computing kpt #: 151 total cpu time spent up to now is 226.3 secs Computing kpt #: 152 total cpu time spent up to now is 227.4 secs Computing kpt #: 153 total cpu time spent up to now is 228.5 secs Computing kpt #: 154 total cpu time spent up to now is 229.6 secs Computing kpt #: 155 total cpu time spent up to now is 230.6 secs Computing kpt #: 156 total cpu time spent up to now is 231.9 secs Computing kpt #: 157 total cpu time spent up to now is 233.2 secs Computing kpt #: 158 total cpu time spent up to now is 234.9 secs Computing kpt #: 159 total cpu time spent up to now is 237.4 secs Computing kpt #: 160 total cpu time spent up to now is 239.6 secs Computing kpt #: 161 total cpu time spent up to now is 240.5 secs Computing kpt #: 162 total cpu time spent up to now is 241.5 secs Computing kpt #: 163 total cpu time spent up to now is 242.4 secs Computing kpt #: 164 total cpu time spent up to now is 243.3 secs Computing kpt #: 165 total cpu time spent up to now is 244.3 secs Computing kpt #: 166 total cpu time spent up to now is 245.3 secs Computing kpt #: 167 total cpu time spent up to now is 246.3 secs Computing kpt #: 168 total cpu time spent up to now is 247.2 secs Computing kpt #: 169 total cpu time spent up to now is 248.0 secs Computing kpt #: 170 total cpu time spent up to now is 248.9 secs Computing kpt #: 171 total cpu time spent up to now is 249.8 secs Computing kpt #: 172 total cpu time spent up to now is 250.7 secs Computing kpt #: 173 total cpu time spent up to now is 251.7 secs Computing kpt #: 174 total cpu time spent up to now is 252.7 secs Computing kpt #: 175 total cpu time spent up to now is 253.6 secs Computing kpt #: 176 total cpu time spent up to now is 254.6 secs Computing kpt #: 177 total cpu time spent up to now is 255.5 secs Computing kpt #: 178 total cpu time spent up to now is 256.7 secs Computing kpt #: 179 total cpu time spent up to now is 257.7 secs Computing kpt #: 180 total cpu time spent up to now is 258.7 secs Computing kpt #: 181 total cpu time spent up to now is 259.7 secs Computing kpt #: 182 total cpu time spent up to now is 260.8 secs Computing kpt #: 183 total cpu time spent up to now is 263.5 secs Computing kpt #: 184 total cpu time spent up to now is 265.9 secs Computing kpt #: 185 total cpu time spent up to now is 267.0 secs Computing kpt #: 186 total cpu time spent up to now is 268.1 secs Computing kpt #: 187 total cpu time spent up to now is 269.4 secs Computing kpt #: 188 total cpu time spent up to now is 270.6 secs Computing kpt #: 189 total cpu time spent up to now is 271.9 secs Computing kpt #: 190 total cpu time spent up to now is 273.2 secs Computing kpt #: 191 total cpu time spent up to now is 274.6 secs Computing kpt #: 192 total cpu time spent up to now is 276.1 secs Computing kpt #: 193 total cpu time spent up to now is 277.5 secs Computing kpt #: 194 total cpu time spent up to now is 278.9 secs Computing kpt #: 195 total cpu time spent up to now is 280.5 secs Computing kpt #: 196 total cpu time spent up to now is 281.9 secs Computing kpt #: 197 total cpu time spent up to now is 283.6 secs Computing kpt #: 198 total cpu time spent up to now is 286.8 secs Computing kpt #: 199 total cpu time spent up to now is 288.3 secs Computing kpt #: 200 total cpu time spent up to now is 289.6 secs Computing kpt #: 201 total cpu time spent up to now is 290.7 secs Computing kpt #: 202 total cpu time spent up to now is 291.9 secs Computing kpt #: 203 total cpu time spent up to now is 293.3 secs Computing kpt #: 204 total cpu time spent up to now is 294.5 secs Computing kpt #: 205 total cpu time spent up to now is 295.6 secs Computing kpt #: 206 total cpu time spent up to now is 296.8 secs Computing kpt #: 207 total cpu time spent up to now is 298.1 secs Computing kpt #: 208 total cpu time spent up to now is 299.3 secs Computing kpt #: 209 total cpu time spent up to now is 300.5 secs Computing kpt #: 210 total cpu time spent up to now is 302.1 secs Computing kpt #: 211 total cpu time spent up to now is 305.4 secs Computing kpt #: 212 total cpu time spent up to now is 307.1 secs Computing kpt #: 213 total cpu time spent up to now is 308.4 secs Computing kpt #: 214 total cpu time spent up to now is 309.9 secs Computing kpt #: 215 total cpu time spent up to now is 311.4 secs Computing kpt #: 216 total cpu time spent up to now is 312.8 secs Computing kpt #: 217 total cpu time spent up to now is 314.2 secs Computing kpt #: 218 total cpu time spent up to now is 315.7 secs Computing kpt #: 219 total cpu time spent up to now is 317.4 secs Computing kpt #: 220 total cpu time spent up to now is 319.1 secs Computing kpt #: 221 total cpu time spent up to now is 320.6 secs Computing kpt #: 222 total cpu time spent up to now is 322.4 secs Computing kpt #: 223 total cpu time spent up to now is 324.8 secs Computing kpt #: 224 total cpu time spent up to now is 328.2 secs Computing kpt #: 225 total cpu time spent up to now is 329.6 secs Computing kpt #: 226 total cpu time spent up to now is 331.0 secs Computing kpt #: 227 total cpu time spent up to now is 332.3 secs Computing kpt #: 228 total cpu time spent up to now is 333.6 secs Computing kpt #: 229 total cpu time spent up to now is 335.0 secs Computing kpt #: 230 total cpu time spent up to now is 336.4 secs Computing kpt #: 231 total cpu time spent up to now is 337.7 secs Computing kpt #: 232 total cpu time spent up to now is 339.0 secs Computing kpt #: 233 total cpu time spent up to now is 340.5 secs Computing kpt #: 234 total cpu time spent up to now is 341.8 secs Computing kpt #: 235 total cpu time spent up to now is 342.8 secs Computing kpt #: 236 total cpu time spent up to now is 343.9 secs Computing kpt #: 237 total cpu time spent up to now is 344.9 secs Computing kpt #: 238 total cpu time spent up to now is 346.0 secs Computing kpt #: 239 total cpu time spent up to now is 348.4 secs Computing kpt #: 240 total cpu time spent up to now is 350.8 secs Computing kpt #: 241 total cpu time spent up to now is 352.4 secs Computing kpt #: 242 total cpu time spent up to now is 353.2 secs Computing kpt #: 243 total cpu time spent up to now is 354.2 secs Computing kpt #: 244 total cpu time spent up to now is 355.2 secs Computing kpt #: 245 total cpu time spent up to now is 356.2 secs Computing kpt #: 246 total cpu time spent up to now is 357.0 secs Computing kpt #: 247 total cpu time spent up to now is 358.1 secs Computing kpt #: 248 total cpu time spent up to now is 359.0 secs Computing kpt #: 249 total cpu time spent up to now is 360.0 secs Computing kpt #: 250 total cpu time spent up to now is 360.9 secs Computing kpt #: 251 total cpu time spent up to now is 361.8 secs Computing kpt #: 252 total cpu time spent up to now is 362.7 secs Computing kpt #: 253 total cpu time spent up to now is 363.7 secs Computing kpt #: 254 total cpu time spent up to now is 364.8 secs Computing kpt #: 255 total cpu time spent up to now is 365.7 secs Computing kpt #: 256 total cpu time spent up to now is 366.6 secs Computing kpt #: 257 total cpu time spent up to now is 367.4 secs Computing kpt #: 258 total cpu time spent up to now is 368.5 secs Computing kpt #: 259 total cpu time spent up to now is 369.5 secs Computing kpt #: 260 total cpu time spent up to now is 372.1 secs Computing kpt #: 261 total cpu time spent up to now is 374.3 secs Computing kpt #: 262 total cpu time spent up to now is 375.7 secs Computing kpt #: 263 total cpu time spent up to now is 376.7 secs Computing kpt #: 264 total cpu time spent up to now is 377.8 secs Computing kpt #: 265 total cpu time spent up to now is 378.8 secs Computing kpt #: 266 total cpu time spent up to now is 379.8 secs Computing kpt #: 267 total cpu time spent up to now is 380.9 secs Computing kpt #: 268 total cpu time spent up to now is 382.0 secs Computing kpt #: 269 total cpu time spent up to now is 383.5 secs Computing kpt #: 270 total cpu time spent up to now is 384.9 secs Computing kpt #: 271 total cpu time spent up to now is 386.1 secs Computing kpt #: 272 total cpu time spent up to now is 387.5 secs Computing kpt #: 273 total cpu time spent up to now is 388.9 secs Computing kpt #: 274 total cpu time spent up to now is 390.3 secs Computing kpt #: 275 total cpu time spent up to now is 391.6 secs Computing kpt #: 276 total cpu time spent up to now is 392.8 secs Computing kpt #: 277 total cpu time spent up to now is 394.2 secs Computing kpt #: 278 total cpu time spent up to now is 395.6 secs Computing kpt #: 279 total cpu time spent up to now is 396.8 secs Computing kpt #: 280 total cpu time spent up to now is 398.2 secs Computing kpt #: 281 total cpu time spent up to now is 399.7 secs Computing kpt #: 282 total cpu time spent up to now is 400.9 secs Computing kpt #: 283 total cpu time spent up to now is 402.1 secs Computing kpt #: 284 total cpu time spent up to now is 405.1 secs Computing kpt #: 285 total cpu time spent up to now is 407.0 secs Computing kpt #: 286 total cpu time spent up to now is 408.3 secs Computing kpt #: 287 total cpu time spent up to now is 409.5 secs Computing kpt #: 288 total cpu time spent up to now is 410.7 secs Computing kpt #: 289 total cpu time spent up to now is 412.0 secs Computing kpt #: 290 total cpu time spent up to now is 413.3 secs Computing kpt #: 291 total cpu time spent up to now is 414.5 secs Computing kpt #: 292 total cpu time spent up to now is 415.7 secs Computing kpt #: 293 total cpu time spent up to now is 416.9 secs Computing kpt #: 294 total cpu time spent up to now is 418.1 secs Computing kpt #: 295 total cpu time spent up to now is 419.5 secs Computing kpt #: 296 total cpu time spent up to now is 420.7 secs Computing kpt #: 297 total cpu time spent up to now is 421.9 secs Computing kpt #: 298 total cpu time spent up to now is 423.1 secs Computing kpt #: 299 total cpu time spent up to now is 424.4 secs Computing kpt #: 300 total cpu time spent up to now is 426.0 secs Computing kpt #: 301 total cpu time spent up to now is 427.4 secs Computing kpt #: 302 total cpu time spent up to now is 429.1 secs Computing kpt #: 303 total cpu time spent up to now is 431.0 secs Computing kpt #: 304 total cpu time spent up to now is 432.7 secs Computing kpt #: 305 total cpu time spent up to now is 433.9 secs Computing kpt #: 306 total cpu time spent up to now is 435.0 secs Computing kpt #: 307 total cpu time spent up to now is 435.7 secs Computing kpt #: 308 total cpu time spent up to now is 436.5 secs Computing kpt #: 309 total cpu time spent up to now is 437.5 secs Computing kpt #: 310 total cpu time spent up to now is 438.3 secs Computing kpt #: 311 total cpu time spent up to now is 439.3 secs Computing kpt #: 312 total cpu time spent up to now is 440.4 secs Computing kpt #: 313 total cpu time spent up to now is 441.8 secs Computing kpt #: 314 total cpu time spent up to now is 443.0 secs Computing kpt #: 315 total cpu time spent up to now is 443.9 secs Computing kpt #: 316 total cpu time spent up to now is 444.9 secs Computing kpt #: 317 total cpu time spent up to now is 445.9 secs Computing kpt #: 318 total cpu time spent up to now is 446.8 secs Computing kpt #: 319 total cpu time spent up to now is 447.8 secs Computing kpt #: 320 total cpu time spent up to now is 448.8 secs Computing kpt #: 321 total cpu time spent up to now is 449.9 secs Computing kpt #: 322 total cpu time spent up to now is 451.2 secs Computing kpt #: 323 total cpu time spent up to now is 452.5 secs Computing kpt #: 324 total cpu time spent up to now is 453.6 secs Computing kpt #: 325 total cpu time spent up to now is 454.8 secs Computing kpt #: 326 total cpu time spent up to now is 455.9 secs Computing kpt #: 327 total cpu time spent up to now is 457.0 secs Computing kpt #: 328 total cpu time spent up to now is 458.1 secs Computing kpt #: 329 total cpu time spent up to now is 459.2 secs Computing kpt #: 330 total cpu time spent up to now is 460.2 secs Computing kpt #: 331 total cpu time spent up to now is 461.2 secs Computing kpt #: 332 total cpu time spent up to now is 462.3 secs Computing kpt #: 333 total cpu time spent up to now is 463.6 secs Computing kpt #: 334 total cpu time spent up to now is 464.7 secs Computing kpt #: 335 total cpu time spent up to now is 465.8 secs Computing kpt #: 336 total cpu time spent up to now is 467.0 secs Computing kpt #: 337 total cpu time spent up to now is 468.6 secs Computing kpt #: 338 total cpu time spent up to now is 469.9 secs Computing kpt #: 339 total cpu time spent up to now is 471.4 secs Computing kpt #: 340 total cpu time spent up to now is 472.8 secs Computing kpt #: 341 total cpu time spent up to now is 474.8 secs Computing kpt #: 342 total cpu time spent up to now is 476.5 secs Computing kpt #: 343 total cpu time spent up to now is 478.6 secs Computing kpt #: 344 total cpu time spent up to now is 480.3 secs ethr = 5.56E-11, avg # of iterations = 29.7 total cpu time spent up to now is 480.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -38.8510 -38.8510 -20.3657 -20.3657 -6.9459 -6.9459 -4.9260 -4.9260 -4.9030 -4.9030 -2.5025 -2.5025 6.0540 6.0540 6.1819 6.1819 7.2807 7.2807 7.7319 7.7319 8.9114 8.9114 11.0923 11.0923 11.1870 11.1870 k = 0.0122 0.0070-0.0000 ( 9041 PWs) bands (ev): -38.8511 -38.8511 -20.3656 -20.3656 -6.9461 -6.9461 -4.9267 -4.9267 -4.9032 -4.9032 -2.5013 -2.5013 6.0518 6.0518 6.1795 6.1795 7.2793 7.2793 7.7344 7.7344 8.9167 8.9167 11.0895 11.0895 11.1842 11.1842 k = 0.0244 0.0141-0.0000 ( 9045 PWs) bands (ev): -38.8511 -38.8511 -20.3655 -20.3655 -6.9468 -6.9468 -4.9289 -4.9289 -4.9036 -4.9036 -2.4978 -2.4978 6.0444 6.0444 6.1731 6.1731 7.2750 7.2750 7.7417 7.7417 8.9325 8.9325 11.0808 11.0808 11.1764 11.1764 k = 0.0366 0.0211-0.0000 ( 9053 PWs) bands (ev): -38.8511 -38.8511 -20.3653 -20.3653 -6.9479 -6.9479 -4.9327 -4.9327 -4.9041 -4.9041 -2.4919 -2.4919 6.0304 6.0304 6.1647 6.1647 7.2680 7.2680 7.7535 7.7535 8.9584 8.9584 11.0650 11.0650 11.1657 11.1657 k = 0.0488 0.0282-0.0000 ( 9046 PWs) bands (ev): -38.8510 -38.8510 -20.3650 -20.3650 -6.9495 -6.9495 -4.9380 -4.9380 -4.9046 -4.9046 -2.4837 -2.4837 6.0078 6.0078 6.1570 6.1570 7.2585 7.2585 7.7693 7.7693 8.9939 8.9939 11.0413 11.0413 11.1544 11.1544 k = 0.0610 0.0352-0.0000 ( 9052 PWs) bands (ev): -38.8510 -38.8510 -20.3646 -20.3646 -6.9514 -6.9514 -4.9449 -4.9449 -4.9052 -4.9052 -2.4734 -2.4734 5.9759 5.9759 6.1518 6.1518 7.2464 7.2464 7.7885 7.7885 9.0381 9.0381 11.0100 11.0100 11.1440 11.1440 k = 0.0732 0.0422-0.0000 ( 9064 PWs) bands (ev): -38.8511 -38.8511 -20.3642 -20.3642 -6.9538 -6.9538 -4.9533 -4.9533 -4.9056 -4.9056 -2.4609 -2.4609 5.9353 5.9353 6.1493 6.1493 7.2320 7.2320 7.8107 7.8107 9.0899 9.0899 10.9726 10.9726 11.1352 11.1352 k = 0.0854 0.0493-0.0000 ( 9072 PWs) bands (ev): -38.8511 -38.8511 -20.3637 -20.3637 -6.9567 -6.9567 -4.9632 -4.9632 -4.9060 -4.9060 -2.4465 -2.4465 5.8873 5.8873 6.1494 6.1494 7.2155 7.2155 7.8351 7.8351 9.1483 9.1483 10.9314 10.9314 11.1279 11.1279 k = 0.0976 0.0563-0.0000 ( 9076 PWs) bands (ev): -38.8511 -38.8511 -20.3631 -20.3631 -6.9599 -6.9599 -4.9744 -4.9744 -4.9064 -4.9064 -2.4302 -2.4302 5.8336 5.8336 6.1512 6.1512 7.1971 7.1971 7.8614 7.8614 9.2120 9.2120 10.8888 10.8888 11.1221 11.1221 k = 0.1098 0.0634-0.0000 ( 9068 PWs) bands (ev): -38.8510 -38.8510 -20.3624 -20.3624 -6.9635 -6.9635 -4.9867 -4.9867 -4.9067 -4.9067 -2.4122 -2.4122 5.7754 5.7754 6.1544 6.1544 7.1769 7.1769 7.8888 7.8888 9.2794 9.2794 10.8470 10.8470 11.1179 11.1179 k = 0.1220 0.0704-0.0000 ( 9058 PWs) bands (ev): -38.8510 -38.8510 -20.3617 -20.3617 -6.9674 -6.9674 -5.0000 -5.0000 -4.9070 -4.9070 -2.3927 -2.3927 5.7140 5.7140 6.1586 6.1586 7.1551 7.1551 7.9171 7.9171 9.3492 9.3492 10.8084 10.8084 11.1155 11.1155 k = 0.1341 0.0774-0.0000 ( 9062 PWs) bands (ev): -38.8510 -38.8510 -20.3609 -20.3609 -6.9718 -6.9718 -5.0143 -5.0143 -4.9073 -4.9073 -2.3717 -2.3717 5.6502 5.6502 6.1636 6.1636 7.1320 7.1320 7.9455 7.9455 9.4198 9.4198 10.7751 10.7751 11.1152 11.1152 k = 0.1463 0.0845-0.0000 ( 9064 PWs) bands (ev): -38.8510 -38.8510 -20.3601 -20.3601 -6.9764 -6.9764 -5.0293 -5.0293 -4.9076 -4.9076 -2.3494 -2.3494 5.5848 5.5848 6.1692 6.1692 7.1077 7.1077 7.9736 7.9736 9.4894 9.4894 10.7494 10.7494 11.1173 11.1173 k = 0.1585 0.0915-0.0000 ( 9064 PWs) bands (ev): -38.8510 -38.8510 -20.3592 -20.3592 -6.9814 -6.9814 -5.0449 -5.0449 -4.9078 -4.9078 -2.3261 -2.3261 5.5185 5.5185 6.1751 6.1751 7.0824 7.0824 8.0008 8.0008 9.5565 9.5565 10.7332 10.7332 11.1218 11.1218 k = 0.1707 0.0986-0.0000 ( 9066 PWs) bands (ev): -38.8510 -38.8510 -20.3583 -20.3583 -6.9866 -6.9866 -5.0611 -5.0611 -4.9080 -4.9080 -2.3018 -2.3018 5.4518 5.4518 6.1813 6.1813 7.0564 7.0564 8.0265 8.0265 9.6199 9.6199 10.7284 10.7284 11.1292 11.1292 k = 0.1829 0.1056-0.0000 ( 9066 PWs) bands (ev): -38.8510 -38.8510 -20.3573 -20.3573 -6.9921 -6.9921 -5.0775 -5.0775 -4.9082 -4.9082 -2.2767 -2.2767 5.3853 5.3853 6.1876 6.1876 7.0298 7.0298 8.0500 8.0500 9.6785 9.6785 10.7363 10.7363 11.1396 11.1396 k = 0.1951 0.1127-0.0000 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3563 -20.3563 -6.9978 -6.9978 -5.0942 -5.0942 -4.9084 -4.9084 -2.2511 -2.2511 5.3192 5.3192 6.1941 6.1941 7.0029 7.0029 8.0707 8.0707 9.7324 9.7324 10.7573 10.7573 11.1531 11.1531 k = 0.2073 0.1197-0.0000 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3553 -20.3553 -7.0038 -7.0038 -5.1111 -5.1111 -4.9085 -4.9085 -2.2250 -2.2250 5.2539 5.2539 6.2005 6.2005 6.9757 6.9757 8.0879 8.0879 9.7821 9.7821 10.7911 10.7911 11.1699 11.1699 k = 0.2195 0.1267-0.0000 ( 9084 PWs) bands (ev): -38.8510 -38.8510 -20.3542 -20.3542 -7.0099 -7.0099 -5.1279 -5.1279 -4.9087 -4.9087 -2.1986 -2.1986 5.1898 5.1898 6.2067 6.2067 6.9485 6.9485 8.1012 8.1012 9.8293 9.8293 10.8363 10.8363 11.1901 11.1901 k = 0.2317 0.1338-0.0000 ( 9086 PWs) bands (ev): -38.8510 -38.8510 -20.3532 -20.3532 -7.0161 -7.0161 -5.1447 -5.1447 -4.9088 -4.9088 -2.1721 -2.1721 5.1271 5.1271 6.2129 6.2129 6.9214 6.9214 8.1100 8.1100 9.8757 9.8757 10.8911 10.8911 11.2138 11.2138 k = 0.2439 0.1408-0.0000 ( 9090 PWs) bands (ev): -38.8510 -38.8510 -20.3521 -20.3521 -7.0224 -7.0224 -5.1612 -5.1612 -4.9089 -4.9089 -2.1456 -2.1456 5.0659 5.0659 6.2188 6.2188 6.8947 6.8947 8.1142 8.1142 9.9235 9.9235 10.9530 10.9530 11.2408 11.2408 k = 0.2561 0.1479-0.0000 ( 9084 PWs) bands (ev): -38.8510 -38.8510 -20.3510 -20.3510 -7.0288 -7.0288 -5.1775 -5.1775 -4.9089 -4.9089 -2.1192 -2.1192 5.0066 5.0066 6.2244 6.2244 6.8683 6.8683 8.1136 8.1136 9.9745 9.9745 11.0199 11.0199 11.2711 11.2711 k = 0.2683 0.1549-0.0000 ( 9090 PWs) bands (ev): -38.8510 -38.8510 -20.3499 -20.3499 -7.0352 -7.0352 -5.1934 -5.1934 -4.9090 -4.9090 -2.0932 -2.0932 4.9493 4.9493 6.2297 6.2297 6.8425 6.8425 8.1085 8.1085 10.0301 10.0301 11.0896 11.0896 11.3041 11.3041 k = 0.2805 0.1619-0.0000 ( 9090 PWs) bands (ev): -38.8510 -38.8510 -20.3488 -20.3488 -7.0416 -7.0416 -5.2088 -5.2088 -4.9090 -4.9090 -2.0676 -2.0676 4.8941 4.8941 6.2346 6.2346 6.8175 6.8175 8.0992 8.0992 10.0914 10.0914 11.1600 11.1600 11.3380 11.3380 k = 0.2927 0.1690-0.0000 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3478 -20.3478 -7.0479 -7.0479 -5.2237 -5.2237 -4.9090 -4.9090 -2.0425 -2.0425 4.8411 4.8411 6.2392 6.2392 6.7932 6.7932 8.0862 8.0862 10.1588 10.1588 11.2296 11.2296 11.3602 11.3602 k = 0.3049 0.1760-0.0000 ( 9070 PWs) bands (ev): -38.8510 -38.8510 -20.3467 -20.3467 -7.0542 -7.0542 -5.2381 -5.2381 -4.9089 -4.9089 -2.0182 -2.0182 4.7906 4.7906 6.2434 6.2434 6.7698 6.7698 8.0699 8.0699 10.2327 10.2327 11.2958 11.2958 11.3504 11.3504 k = 0.3171 0.1831-0.0000 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3457 -20.3457 -7.0603 -7.0603 -5.2518 -5.2518 -4.9089 -4.9089 -1.9947 -1.9947 4.7426 4.7426 6.2472 6.2472 6.7475 6.7475 8.0512 8.0512 10.3129 10.3129 11.3242 11.3242 11.3584 11.3584 k = 0.3293 0.1901-0.0000 ( 9078 PWs) bands (ev): -38.8510 -38.8510 -20.3447 -20.3447 -7.0662 -7.0662 -5.2648 -5.2648 -4.9088 -4.9088 -1.9721 -1.9721 4.6973 4.6973 6.2506 6.2506 6.7262 6.7262 8.0306 8.0306 10.3992 10.3992 11.3005 11.3005 11.3354 11.3354 k = 0.3415 0.1971-0.0000 ( 9078 PWs) bands (ev): -38.8510 -38.8510 -20.3438 -20.3438 -7.0719 -7.0719 -5.2772 -5.2772 -4.9088 -4.9088 -1.9505 -1.9505 4.6546 4.6546 6.2536 6.2536 6.7062 6.7062 8.0088 8.0088 10.4911 10.4911 11.2680 11.2680 11.3029 11.3029 k = 0.3537 0.2042-0.0000 ( 9084 PWs) bands (ev): -38.8510 -38.8510 -20.3429 -20.3429 -7.0774 -7.0774 -5.2887 -5.2887 -4.9087 -4.9087 -1.9301 -1.9301 4.6148 4.6148 6.2562 6.2562 6.6873 6.6873 7.9864 7.9864 10.5881 10.5881 11.2293 11.2293 11.2791 11.2791 k = 0.3659 0.2112-0.0000 ( 9088 PWs) bands (ev): -38.8510 -38.8510 -20.3421 -20.3421 -7.0825 -7.0825 -5.2994 -5.2994 -4.9086 -4.9086 -1.9109 -1.9109 4.5779 4.5779 6.2585 6.2585 6.6699 6.6699 7.9640 7.9640 10.6894 10.6894 11.1902 11.1902 11.2596 11.2596 k = 0.3780 0.2183-0.0000 ( 9096 PWs) bands (ev): -38.8510 -38.8510 -20.3413 -20.3413 -7.0874 -7.0874 -5.3093 -5.3093 -4.9085 -4.9085 -1.8931 -1.8931 4.5439 4.5439 6.2604 6.2604 6.6537 6.6537 7.9420 7.9420 10.7941 10.7941 11.1534 11.1534 11.2424 11.2424 k = 0.3902 0.2253-0.0000 ( 9100 PWs) bands (ev): -38.8510 -38.8510 -20.3406 -20.3406 -7.0919 -7.0919 -5.3183 -5.3183 -4.9084 -4.9084 -1.8767 -1.8767 4.5130 4.5130 6.2621 6.2621 6.6390 6.6390 7.9210 7.9210 10.9002 10.9002 11.1208 11.1208 11.2272 11.2272 k = 0.4024 0.2323-0.0000 ( 9090 PWs) bands (ev): -38.8509 -38.8509 -20.3399 -20.3399 -7.0960 -7.0960 -5.3265 -5.3265 -4.9083 -4.9083 -1.8618 -1.8618 4.4852 4.4852 6.2634 6.2634 6.6258 6.6258 7.9012 7.9012 11.0000 11.0000 11.0991 11.0991 11.2142 11.2142 k = 0.4146 0.2394-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3393 -20.3393 -7.0997 -7.0997 -5.3337 -5.3337 -4.9082 -4.9082 -1.8485 -1.8485 4.4605 4.4605 6.2645 6.2645 6.6141 6.6141 7.8830 7.8830 11.0379 11.0379 11.1403 11.1403 11.2059 11.2059 k = 0.4268 0.2464-0.0000 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3388 -20.3388 -7.1029 -7.1029 -5.3400 -5.3400 -4.9081 -4.9081 -1.8368 -1.8368 4.4390 4.4390 6.2654 6.2654 6.6039 6.6039 7.8667 7.8667 11.0220 11.0220 11.1828 11.1828 11.2544 11.2544 k = 0.4390 0.2535-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3383 -20.3383 -7.1057 -7.1057 -5.3453 -5.3453 -4.9080 -4.9080 -1.8269 -1.8269 4.4207 4.4207 6.2660 6.2660 6.5952 6.5952 7.8526 7.8526 11.0029 11.0029 11.1775 11.1775 11.3563 11.3563 k = 0.4512 0.2605-0.0000 ( 9080 PWs) bands (ev): -38.8509 -38.8509 -20.3380 -20.3380 -7.1081 -7.1081 -5.3497 -5.3497 -4.9079 -4.9079 -1.8186 -1.8186 4.4057 4.4057 6.2665 6.2665 6.5881 6.5881 7.8407 7.8407 10.9863 10.9863 11.1708 11.1708 11.4566 11.4566 k = 0.4634 0.2676-0.0000 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3377 -20.3377 -7.1099 -7.1099 -5.3531 -5.3531 -4.9079 -4.9079 -1.8122 -1.8122 4.3940 4.3940 6.2669 6.2669 6.5825 6.5825 7.8314 7.8314 10.9731 10.9731 11.1653 11.1653 11.5482 11.5482 k = 0.4756 0.2746-0.0000 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3375 -20.3375 -7.1112 -7.1112 -5.3556 -5.3556 -4.9078 -4.9078 -1.8076 -1.8076 4.3857 4.3857 6.2671 6.2671 6.5786 6.5786 7.8246 7.8246 10.9635 10.9635 11.1613 11.1613 11.6252 11.6252 k = 0.4878 0.2816-0.0000 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1120 -7.1120 -5.3570 -5.3570 -4.9078 -4.9078 -1.8048 -1.8048 4.3806 4.3806 6.2673 6.2673 6.5762 6.5762 7.8205 7.8205 10.9577 10.9577 11.1589 11.1589 11.6795 11.6795 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1122 -7.1122 -5.3575 -5.3575 -4.9078 -4.9078 -1.8038 -1.8038 4.3790 4.3790 6.2673 6.2673 6.5754 6.5754 7.8192 7.8192 10.9558 10.9558 11.1581 11.1581 11.7000 11.7000 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1122 -7.1122 -5.3575 -5.3575 -4.9078 -4.9078 -1.8038 -1.8038 4.3790 4.3790 6.2673 6.2673 6.5754 6.5754 7.8192 7.8192 10.9558 10.9558 11.1581 11.1581 11.7000 11.7000 k = 0.4931 0.3007-0.0000 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1148 -7.1097 -5.3649 -5.3502 -4.9095 -4.9067 -1.8094 -1.7974 4.3769 4.3823 6.2589 6.2670 6.5745 6.5761 7.8227 7.8284 10.8832 10.9049 11.2127 11.2339 11.6742 11.7055 k = 0.4861 0.3127-0.0000 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3372 -7.1175 -7.1072 -5.3725 -5.3431 -4.9119 -4.9061 -1.8139 -1.7900 4.3762 4.3870 6.2419 6.2579 6.5735 6.5765 7.8388 7.8500 10.7720 10.7977 11.3306 11.3551 11.6244 11.6697 k = 0.4792 0.3248-0.0000 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3372 -20.3372 -7.1201 -7.1048 -5.3801 -5.3361 -4.9148 -4.9060 -1.8175 -1.7817 4.3767 4.3930 6.2170 6.2405 6.5727 6.5769 7.8669 7.8830 10.6565 10.6833 11.4625 11.4852 11.5521 11.5856 k = 0.4722 0.3368-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3371 -20.3371 -7.1228 -7.1024 -5.3878 -5.3292 -4.9183 -4.9064 -1.8200 -1.7727 4.3785 4.4001 6.1849 6.2155 6.5724 6.5775 7.9061 7.9265 10.5425 10.5698 11.4662 11.4814 11.6003 11.6286 k = 0.4653 0.3488-0.0000 ( 9116 PWs) bands (ev): -38.8509 -38.8509 -20.3370 -20.3370 -7.1254 -7.1002 -5.3956 -5.3225 -4.9224 -4.9071 -1.8216 -1.7629 4.3816 4.4084 6.1469 6.1839 6.5728 6.5786 7.9552 7.9793 10.4317 10.4593 11.3749 11.3837 11.6908 11.6960 k = 0.4583 0.3608-0.0000 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3368 -20.3368 -7.1281 -7.0980 -5.4034 -5.3159 -4.9270 -4.9083 -1.8223 -1.7526 4.3857 4.4179 6.1041 6.1467 6.5739 6.5803 8.0129 8.0400 10.3248 10.3526 11.2813 11.2852 11.6639 11.6669 k = 0.4514 0.3729-0.0000 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3367 -20.3367 -7.1307 -7.0959 -5.4112 -5.3096 -4.9322 -4.9097 -1.8221 -1.7417 4.3910 4.4283 6.0577 6.1052 6.5758 6.5827 8.0782 8.1078 10.2221 10.2502 11.1876 11.1879 11.6238 11.6345 k = 0.4444 0.3849-0.0000 ( 9118 PWs) bands (ev): -38.8509 -38.8509 -20.3365 -20.3365 -7.1333 -7.0940 -5.4190 -5.3034 -4.9377 -4.9114 -1.8211 -1.7305 4.3972 4.4395 6.0088 6.0606 6.5783 6.5857 8.1498 8.1816 10.1241 10.1524 11.0925 11.0949 11.5775 11.5944 k = 0.4375 0.3969-0.0000 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3363 -20.3363 -7.1359 -7.0922 -5.4267 -5.2975 -4.9436 -4.9132 -1.8193 -1.7190 4.4043 4.4516 5.9586 6.0138 6.5813 6.5892 8.2270 8.2606 10.0309 10.0594 10.9995 11.0038 11.5251 11.5471 k = 0.4306 0.4090-0.0000 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3361 -20.3361 -7.1384 -7.0905 -5.4343 -5.2918 -4.9498 -4.9152 -1.8169 -1.7073 4.4121 4.4642 5.9078 5.9660 6.5848 6.5932 8.3087 8.3441 9.9428 9.9715 10.9093 10.9149 11.4667 11.4930 k = 0.4236 0.4210-0.0000 ( 9118 PWs) bands (ev): -38.8509 -38.8509 -20.3359 -20.3359 -7.1408 -7.0890 -5.4418 -5.2863 -4.9562 -4.9172 -1.8139 -1.6957 4.4204 4.4772 5.8573 5.9179 6.5886 6.5975 8.3944 8.4315 9.8599 9.8889 10.8223 10.8286 11.4030 11.4328 k = 0.4167 0.4330-0.0000 ( 9116 PWs) bands (ev): -38.8509 -38.8509 -20.3357 -20.3356 -7.1432 -7.0876 -5.4490 -5.2812 -4.9627 -4.9192 -1.8105 -1.6842 4.4292 4.4905 5.8079 5.8704 6.5926 6.6019 8.4833 8.5221 9.7824 9.8117 10.7387 10.7453 11.3346 11.3673 k = 0.4097 0.4450-0.0000 ( 9116 PWs) bands (ev): -38.8509 -38.8509 -20.3354 -20.3354 -7.1454 -7.0864 -5.4560 -5.2763 -4.9692 -4.9212 -1.8067 -1.6729 4.4381 4.5038 5.7601 5.8241 6.5967 6.6065 8.5746 8.6155 9.7106 9.7401 10.6592 10.6655 11.2623 11.2974 k = 0.4028 0.4571-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3352 -20.3352 -7.1476 -7.0854 -5.4627 -5.2718 -4.9755 -4.9231 -1.8027 -1.6621 4.4471 4.5170 5.7147 5.7797 6.6007 6.6110 8.6677 8.7111 9.6445 9.6743 10.5841 10.5896 11.1867 11.2240 k = 0.3958 0.4691-0.0000 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3350 -20.3350 -7.1496 -7.0844 -5.4690 -5.2677 -4.9816 -4.9248 -1.7985 -1.6517 4.4558 4.5297 5.6721 5.7378 6.6045 6.6153 8.7617 8.8079 9.5844 9.6144 10.5141 10.5182 11.1087 11.1479 k = 0.3889 0.4811-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3348 -20.3347 -7.1515 -7.0837 -5.4748 -5.2640 -4.9873 -4.9265 -1.7944 -1.6420 4.4641 4.5417 5.6327 5.6990 6.6081 6.6193 8.8554 8.9053 9.5304 9.5606 10.4500 10.4519 11.0291 11.0699 k = 0.3819 0.4932-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3346 -20.3345 -7.1533 -7.0831 -5.4802 -5.2607 -4.9926 -4.9279 -1.7903 -1.6331 4.4717 4.5529 5.5972 5.6636 6.6114 6.6230 8.9475 9.0018 9.4825 9.5129 10.3919 10.3930 10.9486 10.9910 k = 0.3750 0.5052-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3344 -20.3343 -7.1548 -7.0826 -5.4850 -5.2579 -4.9974 -4.9292 -1.7865 -1.6251 4.4785 4.5628 5.5658 5.6323 6.6142 6.6262 9.0361 9.0957 9.4410 9.4716 10.3395 10.3446 10.8680 10.9119 k = 0.3681 0.5172-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3342 -20.3342 -7.1562 -7.0822 -5.4892 -5.2556 -5.0015 -4.9303 -1.7830 -1.6180 4.4843 4.5714 5.5389 5.6052 6.6166 6.6290 9.1186 9.1846 9.4058 9.4366 10.2967 10.3068 10.7882 10.8336 k = 0.3611 0.5292-0.0000 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3340 -20.3340 -7.1574 -7.0820 -5.4927 -5.2538 -5.0049 -4.9312 -1.7799 -1.6121 4.4890 4.5784 5.5168 5.5829 6.6186 6.6312 9.1919 9.2651 9.3771 9.4080 10.2662 10.2820 10.7102 10.7573 k = 0.3542 0.5413-0.0000 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3339 -20.3339 -7.1583 -7.0818 -5.4955 -5.2525 -5.0076 -4.9318 -1.7774 -1.6073 4.4925 4.5837 5.4996 5.5655 6.6200 6.6328 9.2522 9.3328 9.3549 9.3859 10.2511 10.2725 10.6356 10.6844 k = 0.3472 0.5533-0.0000 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3338 -7.1590 -7.0817 -5.4976 -5.2516 -5.0095 -4.9323 -1.7754 -1.6039 4.4948 4.5874 5.4874 5.5531 6.6209 6.6340 9.2962 9.3393 9.3691 9.3845 10.2535 10.2788 10.5668 10.6181 k = 0.3403 0.5653-0.0000 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3338 -7.1595 -7.0817 -5.4988 -5.2511 -5.0106 -4.9326 -1.7742 -1.6017 4.4961 4.5895 5.4802 5.5457 6.6215 6.6346 9.3202 9.3320 9.3602 9.4142 10.2700 10.2962 10.5106 10.5651 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3337 -7.1596 -7.0817 -5.4992 -5.2509 -5.0110 -4.9327 -1.7738 -1.6010 4.4965 4.5901 5.4778 5.5433 6.6216 6.6348 9.3231 9.3343 9.3572 9.4238 10.2826 10.3078 10.4852 10.5421 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3337 -7.1596 -7.0817 -5.4992 -5.2509 -5.0110 -4.9327 -1.7738 -1.6010 4.4965 4.5901 5.4778 5.5433 6.6216 6.6348 9.3231 9.3343 9.3572 9.4238 10.2826 10.3078 10.4852 10.5421 k = 0.3262 0.5651-0.0000 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3338 -7.1594 -7.0817 -5.4988 -5.2510 -5.0106 -4.9326 -1.7743 -1.6018 4.4962 4.5896 5.4802 5.5457 6.6215 6.6346 9.3207 9.3322 9.3604 9.4150 10.2638 10.2911 10.5160 10.5697 k = 0.3191 0.5528-0.0000 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3338 -7.1589 -7.0817 -5.4974 -5.2514 -5.0095 -4.9323 -1.7757 -1.6041 4.4955 4.5881 5.4871 5.5528 6.6212 6.6342 9.3022 9.3396 9.3699 9.3915 10.2200 10.2499 10.5929 10.6411 k = 0.3121 0.5405-0.0000 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3340 -20.3339 -7.1581 -7.0816 -5.4951 -5.2518 -5.0078 -4.9319 -1.7782 -1.6081 4.4949 4.5861 5.4983 5.5641 6.6208 6.6337 9.2720 9.3550 9.3572 9.3855 10.1694 10.2001 10.6934 10.7369 k = 0.3050 0.5282-0.0000 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3341 -20.3341 -7.1569 -7.0814 -5.4919 -5.2522 -5.0055 -4.9313 -1.7817 -1.6137 4.4946 4.5841 5.5132 5.5793 6.6206 6.6331 9.2344 9.3152 9.3767 9.4072 10.1195 10.1495 10.8063 10.8463 k = 0.2979 0.5159-0.0000 ( 9090 PWs) bands (ev): -38.8509 -38.8509 -20.3343 -20.3343 -7.1553 -7.0811 -5.4877 -5.2526 -5.0028 -4.9306 -1.7864 -1.6210 4.4951 4.5824 5.5316 5.5980 6.6206 6.6328 9.1914 9.2676 9.4043 9.4346 10.0731 10.1013 10.9263 10.9635 k = 0.2908 0.5036-0.0000 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3346 -20.3346 -7.1533 -7.0806 -5.4825 -5.2528 -4.9996 -4.9298 -1.7922 -1.6299 4.4966 4.5814 5.5529 5.6196 6.6210 6.6328 9.1445 9.2160 9.4375 9.4675 10.0313 10.0569 11.0495 11.0844 k = 0.2837 0.4914-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3350 -20.3349 -7.1509 -7.0800 -5.4764 -5.2527 -4.9960 -4.9289 -1.7992 -1.6405 4.4996 4.5816 5.5769 5.6438 6.6219 6.6334 9.0949 9.1617 9.4761 9.5057 9.9947 10.0171 11.1733 11.2063 k = 0.2766 0.4791-0.0000 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3353 -20.3353 -7.1480 -7.0792 -5.4693 -5.2523 -4.9922 -4.9279 -1.8074 -1.6527 4.5043 4.5832 5.6031 5.6701 6.6237 6.6346 9.0434 9.1054 9.5198 9.5490 9.9634 9.9822 11.2948 11.3261 k = 0.2695 0.4668-0.0000 ( 9078 PWs) bands (ev): -38.8509 -38.8509 -20.3358 -20.3358 -7.1448 -7.0781 -5.4614 -5.2515 -4.9882 -4.9269 -1.8169 -1.6665 4.5109 4.5865 5.6311 5.6982 6.6262 6.6366 8.9906 9.0480 9.5684 9.5970 9.9377 9.9524 11.4113 11.4408 k = 0.2624 0.4545-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3363 -20.3363 -7.1412 -7.0768 -5.4525 -5.2502 -4.9840 -4.9258 -1.8275 -1.6819 4.5198 4.5919 5.6606 5.7276 6.6298 6.6395 8.9372 8.9900 9.6216 9.6494 9.9176 9.9277 11.5195 11.5466 k = 0.2553 0.4422-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3369 -20.3368 -7.1371 -7.0752 -5.4427 -5.2485 -4.9798 -4.9247 -1.8393 -1.6988 4.5310 4.5995 5.6912 5.7581 6.6346 6.6436 8.8837 8.9320 9.6793 9.7056 9.9033 9.9081 11.6155 11.6383 k = 0.2482 0.4299-0.0000 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3375 -20.3375 -7.1326 -7.0734 -5.4320 -5.2461 -4.9754 -4.9235 -1.8523 -1.7172 4.5448 4.6096 5.7227 5.7893 6.6405 6.6488 8.8304 8.8745 9.7410 9.7644 9.8936 9.8955 11.6937 11.7083 k = 0.2411 0.4177-0.0000 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3382 -20.3381 -7.1277 -7.0713 -5.4205 -5.2432 -4.9711 -4.9223 -1.8665 -1.7370 4.5612 4.6222 5.7546 5.8209 6.6479 6.6553 8.7779 8.8179 9.8064 9.8215 9.8842 9.8982 11.7450 11.7459 k = 0.2340 0.4054-0.0000 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3389 -20.3389 -7.1225 -7.0688 -5.4081 -5.2396 -4.9667 -4.9212 -1.8819 -1.7582 4.5804 4.6376 5.7868 5.8526 6.6566 6.6632 8.7264 8.7625 9.8594 9.8702 9.8847 9.9286 11.7349 11.7604 k = 0.2270 0.3931-0.0000 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3397 -20.3397 -7.1168 -7.0661 -5.3950 -5.2353 -4.9625 -4.9200 -1.8983 -1.7806 4.6024 4.6557 5.8189 5.8840 6.6668 6.6726 8.6762 8.7087 9.8741 9.8772 9.9500 9.9901 11.6744 11.7264 k = 0.2199 0.3808-0.0000 ( 9074 PWs) bands (ev): -38.8509 -38.8509 -20.3405 -20.3405 -7.1109 -7.0630 -5.3810 -5.2304 -4.9583 -4.9189 -1.9158 -1.8042 4.6274 4.6768 5.8505 5.9149 6.6786 6.6834 8.6277 8.6566 9.8815 9.8853 10.0256 10.0625 11.5764 11.6459 k = 0.2128 0.3685-0.0000 ( 9074 PWs) bands (ev): -38.8509 -38.8509 -20.3414 -20.3414 -7.1046 -7.0597 -5.3664 -5.2248 -4.9542 -4.9178 -1.9343 -1.8290 4.6552 4.7008 5.8816 5.9450 6.6918 6.6957 8.5810 8.6065 9.8898 9.8988 10.1044 10.1399 11.4580 11.5350 k = 0.2057 0.3562-0.0000 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3423 -20.3423 -7.0980 -7.0561 -5.3510 -5.2184 -4.9503 -4.9167 -1.9537 -1.8547 4.6860 4.7277 5.9117 5.9740 6.7066 6.7095 8.5362 8.5586 9.9021 9.9157 10.1858 10.2206 11.3300 11.4086 k = 0.1986 0.3440-0.0000 ( 9072 PWs) bands (ev): -38.8510 -38.8510 -20.3433 -20.3433 -7.0911 -7.0522 -5.3350 -5.2114 -4.9465 -4.9157 -1.9741 -1.8814 4.7197 4.7577 5.9406 6.0017 6.7228 6.7248 8.4934 8.5129 9.9183 9.9362 10.2695 10.3039 11.1987 11.2760 k = 0.1915 0.3317-0.0000 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3443 -20.3443 -7.0841 -7.0481 -5.3184 -5.2036 -4.9428 -4.9148 -1.9953 -1.9090 4.7563 4.7906 5.9681 6.0277 6.7405 6.7416 8.4528 8.4695 9.9382 9.9602 10.3553 10.3895 11.0672 11.1418 k = 0.1844 0.3194-0.0000 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3453 -20.3453 -7.0768 -7.0437 -5.3012 -5.1951 -4.9394 -4.9138 -2.0173 -1.9372 4.7959 4.8265 5.9939 6.0520 6.7596 6.7598 8.4142 8.4283 9.9619 9.9878 10.4428 10.4769 10.9375 11.0087 k = 0.1773 0.3071-0.0000 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3464 -20.3464 -7.0694 -7.0392 -5.2835 -5.1859 -4.9361 -4.9130 -2.0399 -1.9661 4.8382 4.8654 6.0180 6.0742 6.7794 6.7800 8.3775 8.3893 9.9890 10.0189 10.5315 10.5658 10.8108 10.8782 k = 0.1702 0.2948-0.0000 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3474 -20.3474 -7.0619 -7.0344 -5.2653 -5.1760 -4.9330 -4.9122 -2.0632 -1.9955 4.8834 4.9071 6.0400 6.0943 6.8002 6.8017 8.3428 8.3523 10.0196 10.0532 10.6206 10.6552 10.6884 10.7516 k = 0.1631 0.2825-0.0000 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3485 -20.3485 -7.0544 -7.0295 -5.2467 -5.1654 -4.9301 -4.9115 -2.0870 -2.0252 4.9312 4.9517 6.0600 6.1122 6.8223 6.8244 8.3096 8.3172 10.0534 10.0908 10.5681 10.6271 10.7122 10.7471 k = 0.1560 0.2702-0.0000 ( 9082 PWs) bands (ev): -38.8510 -38.8510 -20.3496 -20.3496 -7.0468 -7.0245 -5.2277 -5.1543 -4.9274 -4.9108 -2.1113 -2.0553 4.9816 4.9990 6.0778 6.1277 6.8454 6.8481 8.2778 8.2837 10.0903 10.1315 10.4537 10.5087 10.8024 10.8373 k = 0.1489 0.2580-0.0000 ( 9082 PWs) bands (ev): -38.8510 -38.8510 -20.3508 -20.3507 -7.0392 -7.0194 -5.2085 -5.1425 -4.9249 -4.9102 -2.1359 -2.0854 5.0345 5.0489 6.0933 6.1408 6.8696 6.8727 8.2471 8.2515 10.1303 10.1749 10.3437 10.3947 10.8922 10.9274 k = 0.1418 0.2457-0.0000 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3519 -20.3519 -7.0317 -7.0142 -5.1890 -5.1302 -4.9226 -4.9096 -2.1607 -2.1156 5.0897 5.1013 6.1066 6.1516 6.8945 6.8980 8.2172 8.2205 10.1731 10.2194 10.2381 10.2867 10.9811 11.0166 k = 0.1348 0.2334-0.0000 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3530 -20.3530 -7.0243 -7.0090 -5.1695 -5.1175 -4.9205 -4.9091 -2.1856 -2.1457 5.1471 5.1560 6.1177 6.1601 6.9202 6.9239 8.1878 8.1901 10.1366 10.1759 10.2187 10.2736 11.0685 11.1041 k = 0.1277 0.2211-0.0000 ( 9086 PWs) bands (ev): -38.8510 -38.8510 -20.3541 -20.3541 -7.0171 -7.0038 -5.1499 -5.1043 -4.9186 -4.9087 -2.2106 -2.1755 5.2065 5.2129 6.1267 6.1664 6.9464 6.9502 8.1587 8.1603 10.0392 10.0753 10.2668 10.3241 11.1535 11.1892 k = 0.1206 0.2088-0.0000 ( 9082 PWs) bands (ev): -38.8510 -38.8510 -20.3551 -20.3551 -7.0101 -6.9986 -5.1304 -5.0908 -4.9168 -4.9083 -2.2354 -2.2050 5.2676 5.2717 6.1337 6.1707 6.9730 6.9768 8.1295 8.1306 9.9453 9.9774 10.3174 10.3778 11.2357 11.2705 k = 0.1135 0.1965-0.0000 ( 9068 PWs) bands (ev): -38.8510 -38.8510 -20.3562 -20.3562 -7.0032 -6.9935 -5.1111 -5.0770 -4.9153 -4.9079 -2.2600 -2.2339 5.3303 5.3322 6.1389 6.1731 6.9997 7.0035 8.1001 8.1009 9.8546 9.8825 10.3701 10.4336 11.3141 11.3311 k = 0.1064 0.1843-0.0000 ( 9068 PWs) bands (ev): -38.8510 -38.8510 -20.3572 -20.3572 -6.9967 -6.9886 -5.0921 -5.0631 -4.9138 -4.9076 -2.2843 -2.2621 5.3941 5.3942 6.1424 6.1739 7.0265 7.0301 8.0704 8.0711 9.7665 9.7905 10.4249 10.4913 11.2873 11.3838 k = 0.0993 0.1720-0.0000 ( 9060 PWs) bands (ev): -38.8510 -38.8510 -20.3582 -20.3582 -6.9905 -6.9837 -5.0735 -5.0492 -4.9126 -4.9073 -2.3080 -2.2894 5.4571 5.4588 6.1445 6.1733 7.0530 7.0564 8.0404 8.0412 9.6808 9.7011 10.4815 10.5503 11.2383 11.3405 k = 0.0922 0.1597-0.0000 ( 9059 PWs) bands (ev): -38.8510 -38.8510 -20.3591 -20.3591 -6.9845 -6.9791 -5.0554 -5.0354 -4.9114 -4.9071 -2.3311 -2.3158 5.5208 5.5240 6.1454 6.1716 7.0791 7.0822 8.0102 8.0110 9.5972 9.6140 10.5395 10.6103 11.1961 11.2966 k = 0.0851 0.1474-0.0000 ( 9043 PWs) bands (ev): -38.8510 -38.8510 -20.3600 -20.3600 -6.9790 -6.9746 -5.0379 -5.0217 -4.9104 -4.9068 -2.3533 -2.3410 5.5846 5.5891 6.1453 6.1690 7.1045 7.1073 7.9799 7.9808 9.5157 9.5292 10.5987 10.6708 11.1616 11.2597 k = 0.0780 0.1351-0.0000 ( 9055 PWs) bands (ev): -38.8510 -38.8510 -20.3609 -20.3609 -6.9738 -6.9704 -5.0213 -5.0084 -4.9095 -4.9066 -2.3747 -2.3649 5.6480 5.6535 6.1446 6.1658 7.1291 7.1315 7.9498 7.9507 9.4364 9.4470 10.6584 10.7312 11.1348 11.2299 k = 0.0709 0.1228-0.0000 ( 9063 PWs) bands (ev): -38.8510 -38.8510 -20.3617 -20.3617 -6.9690 -6.9664 -5.0056 -4.9957 -4.9087 -4.9064 -2.3948 -2.3873 5.7104 5.7167 6.1436 6.1623 7.1526 7.1546 7.9200 7.9209 9.3596 9.3677 10.7182 10.7907 11.1156 11.2067 k = 0.0638 0.1106-0.0000 ( 9067 PWs) bands (ev): -38.8510 -38.8510 -20.3624 -20.3624 -6.9647 -6.9628 -4.9910 -4.9835 -4.9080 -4.9062 -2.4137 -2.4082 5.7710 5.7777 6.1425 6.1589 7.1747 7.1764 7.8909 7.8918 9.2859 9.2919 10.7774 10.8484 11.1034 11.1896 k = 0.0567 0.0983-0.0000 ( 9067 PWs) bands (ev): -38.8510 -38.8510 -20.3631 -20.3631 -6.9607 -6.9594 -4.9776 -4.9721 -4.9073 -4.9059 -2.4312 -2.4272 5.8287 5.8356 6.1419 6.1559 7.1953 7.1967 7.8629 7.8636 9.2161 9.2204 10.8351 10.9030 11.0980 11.1778 k = 0.0496 0.0860-0.0000 ( 9067 PWs) bands (ev): -38.8511 -38.8511 -20.3637 -20.3637 -6.9573 -6.9564 -4.9655 -4.9617 -4.9067 -4.9057 -2.4471 -2.4444 5.8826 5.8891 6.1422 6.1538 7.2141 7.2151 7.8363 7.8369 9.1511 9.1540 10.8904 10.9531 11.0988 11.1704 k = 0.0426 0.0737-0.0000 ( 9059 PWs) bands (ev): -38.8511 -38.8511 -20.3642 -20.3642 -6.9542 -6.9537 -4.9549 -4.9525 -4.9060 -4.9054 -2.4612 -2.4595 5.9310 5.9369 6.1439 6.1532 7.2310 7.2317 7.8115 7.8120 9.0919 9.0937 10.9419 10.9965 11.1060 11.1667 k = 0.0355 0.0614-0.0000 ( 9059 PWs) bands (ev): -38.8511 -38.8511 -20.3646 -20.3646 -6.9517 -6.9513 -4.9459 -4.9444 -4.9054 -4.9050 -2.4735 -2.4725 5.9726 5.9772 6.1480 6.1546 7.2457 7.2461 7.7892 7.7895 9.0394 9.0405 10.9883 11.0308 11.1196 11.1660 k = 0.0284 0.0491-0.0000 ( 9053 PWs) bands (ev): -38.8511 -38.8511 -20.3650 -20.3650 -6.9496 -6.9494 -4.9385 -4.9378 -4.9048 -4.9046 -2.4837 -2.4832 6.0056 6.0087 6.1546 6.1588 7.2580 7.2583 7.7697 7.7699 8.9948 8.9954 11.0276 11.0552 11.1382 11.1680 k = 0.0213 0.0369-0.0000 ( 9055 PWs) bands (ev): -38.8511 -38.8511 -20.3653 -20.3653 -6.9480 -6.9479 -4.9329 -4.9326 -4.9042 -4.9041 -2.4918 -2.4916 6.0293 6.0308 6.1635 6.1655 7.2678 7.2679 7.7537 7.7538 8.9590 8.9592 11.0581 11.0717 11.1578 11.1724 k = 0.0142 0.0246-0.0000 ( 9049 PWs) bands (ev): -38.8511 -38.8511 -20.3655 -20.3655 -6.9468 -6.9468 -4.9290 -4.9289 -4.9036 -4.9036 -2.4977 -2.4977 6.0440 6.0445 6.1726 6.1733 7.2749 7.2750 7.7418 7.7418 8.9328 8.9328 11.0784 11.0828 11.1739 11.1786 k = 0.0071 0.0123-0.0000 ( 9041 PWs) bands (ev): -38.8511 -38.8511 -20.3656 -20.3656 -6.9461 -6.9461 -4.9268 -4.9268 -4.9032 -4.9032 -2.5013 -2.5013 6.0517 6.0518 6.1794 6.1795 7.2792 7.2792 7.7344 7.7344 8.9168 8.9168 11.0892 11.0898 11.1838 11.1844 k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -38.8510 -38.8510 -20.3657 -20.3657 -6.9459 -6.9459 -4.9260 -4.9260 -4.9030 -4.9030 -2.5025 -2.5025 6.0540 6.0540 6.1819 6.1819 7.2807 7.2807 7.7319 7.7319 8.9114 8.9114 11.0923 11.0923 11.1870 11.1870 k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -38.8510 -38.8510 -20.3657 -20.3657 -6.9459 -6.9459 -4.9260 -4.9260 -4.9030 -4.9030 -2.5025 -2.5025 6.0540 6.0540 6.1819 6.1819 7.2807 7.2807 7.7319 7.7319 8.9114 8.9114 11.0923 11.0923 11.1870 11.1870 k = 0.0000 0.0000 0.0142 ( 9051 PWs) bands (ev): -38.8511 -38.8511 -20.3656 -20.3656 -6.9462 -6.9462 -4.9259 -4.9259 -4.9043 -4.9043 -2.5005 -2.5005 6.0547 6.0547 6.1824 6.1830 7.2490 7.2490 7.7625 7.7625 8.9153 8.9153 11.0719 11.0719 11.1525 11.1786 k = 0.0000 0.0000 0.0284 ( 9063 PWs) bands (ev): -38.8511 -38.8511 -20.3655 -20.3655 -6.9469 -6.9469 -4.9256 -4.9256 -4.9081 -4.9081 -2.4945 -2.4945 6.0566 6.0566 6.1845 6.1857 7.1712 7.1712 7.8371 7.8371 8.9270 8.9270 11.0165 11.0165 11.0850 11.1299 k = 0.0000 0.0000 0.0426 ( 9063 PWs) bands (ev): -38.8511 -38.8511 -20.3652 -20.3652 -6.9481 -6.9481 -4.9251 -4.9251 -4.9143 -4.9143 -2.4847 -2.4847 6.0597 6.0597 6.1882 6.1900 7.0710 7.0710 7.9320 7.9320 8.9465 8.9465 10.9381 10.9381 10.9974 11.0530 k = 0.0000 0.0000 0.0568 ( 9093 PWs) bands (ev): -38.8511 -38.8511 -20.3649 -20.3649 -6.9498 -6.9498 -4.9244 -4.9243 -4.9229 -4.9229 -2.4711 -2.4711 6.0640 6.0640 6.1934 6.1959 6.9606 6.9606 8.0354 8.0354 8.9734 8.9734 10.8464 10.8464 10.8987 10.9600 k = 0.0000 0.0000 0.0711 ( 9087 PWs) bands (ev): -38.8511 -38.8511 -20.3645 -20.3645 -6.9520 -6.9520 -4.9337 -4.9337 -4.9234 -4.9234 -2.4538 -2.4538 6.0693 6.0693 6.2002 6.2033 6.8454 6.8454 8.1421 8.1421 9.0076 9.0076 10.7481 10.7481 10.7944 10.8587 k = 0.0000 0.0000 0.0853 ( 9117 PWs) bands (ev): -38.8511 -38.8511 -20.3640 -20.3640 -6.9547 -6.9547 -4.9465 -4.9465 -4.9223 -4.9223 -2.4331 -2.4331 6.0754 6.0754 6.2085 6.2122 6.7281 6.7281 8.2501 8.2501 9.0486 9.0486 10.6468 10.6468 10.6880 10.7537 k = 0.0000 0.0000 0.0995 ( 9111 PWs) bands (ev): -38.8511 -38.8511 -20.3634 -20.3634 -6.9579 -6.9579 -4.9611 -4.9611 -4.9210 -4.9210 -2.4093 -2.4093 6.0816 6.0816 6.2183 6.2226 6.6105 6.6105 8.3583 8.3583 9.0960 9.0960 10.5450 10.5450 10.5813 10.6478 k = 0.0000 0.0000 0.1137 ( 9111 PWs) bands (ev): -38.8511 -38.8511 -20.3627 -20.3627 -6.9615 -6.9615 -4.9773 -4.9773 -4.9195 -4.9195 -2.3825 -2.3825 6.0871 6.0871 6.2295 6.2344 6.4946 6.4946 8.4665 8.4665 9.1491 9.1491 10.4441 10.4441 10.4757 10.5426 k = 0.0000 0.0000 0.1279 ( 9087 PWs) bands (ev): -38.8511 -38.8511 -20.3620 -20.3620 -6.9655 -6.9655 -4.9949 -4.9949 -4.9178 -4.9178 -2.3530 -2.3530 6.0891 6.0891 6.2420 6.2475 6.3836 6.3836 8.5746 8.5746 9.2073 9.2073 10.3452 10.3452 10.3722 10.4392 k = 0.0000 0.0000 0.1421 ( 9074 PWs) bands (ev): -38.8511 -38.8511 -20.3612 -20.3612 -6.9700 -6.9700 -5.0136 -5.0136 -4.9160 -4.9160 -2.3211 -2.3211 6.0794 6.0794 6.2558 6.2620 6.2860 6.2860 8.6828 8.6828 9.2698 9.2698 10.2491 10.2491 10.2713 10.3385 k = 0.0000 0.0000 0.1563 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3603 -20.3603 -6.9749 -6.9749 -5.0331 -5.0331 -4.9141 -4.9141 -2.2871 -2.2871 6.0376 6.0376 6.2227 6.2227 6.2709 6.2776 8.7915 8.7915 9.3358 9.3358 10.1562 10.1562 10.1736 10.2409 k = 0.0000 0.0000 0.1705 ( 9068 PWs) bands (ev): -38.8510 -38.8510 -20.3594 -20.3594 -6.9801 -6.9801 -5.0534 -5.0534 -4.9120 -4.9120 -2.2512 -2.2512 5.9549 5.9549 6.2026 6.2026 6.2870 6.2943 8.9011 8.9011 9.4046 9.4046 10.0671 10.0671 10.0795 10.1470 k = 0.0000 0.0000 0.1847 ( 9086 PWs) bands (ev): -38.8510 -38.8510 -20.3584 -20.3584 -6.9857 -6.9857 -5.0740 -5.0740 -4.9098 -4.9098 -2.2138 -2.2138 5.8530 5.8530 6.2043 6.2043 6.3042 6.3121 9.0118 9.0118 9.4752 9.4752 9.9821 9.9821 9.9894 10.0570 k = 0.0000 0.0000 0.1989 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3574 -20.3574 -6.9917 -6.9917 -5.0949 -5.0949 -4.9075 -4.9075 -2.1752 -2.1752 5.7458 5.7458 6.2142 6.2142 6.3223 6.3308 9.1238 9.1238 9.5469 9.5469 9.9020 9.9020 9.9035 9.9714 k = 0.0000 0.0000 0.2132 ( 9062 PWs) bands (ev): -38.8510 -38.8510 -20.3564 -20.3564 -6.9979 -6.9979 -5.1159 -5.1159 -4.9051 -4.9051 -2.1355 -2.1355 5.6378 5.6378 6.2278 6.2278 6.3412 6.3502 9.2371 9.2371 9.6185 9.6185 9.8221 9.8278 9.8278 9.8903 k = 0.0000 0.0000 0.2274 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3553 -20.3553 -7.0044 -7.0044 -5.1367 -5.1367 -4.9027 -4.9027 -2.0951 -2.0951 5.5309 5.5309 6.2433 6.2433 6.3608 6.3703 9.3512 9.3512 9.6844 9.6844 9.7455 9.7657 9.7657 9.8140 k = 0.0000 0.0000 0.2416 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3542 -20.3542 -7.0112 -7.0112 -5.1573 -5.1573 -4.9002 -4.9002 -2.0543 -2.0543 5.4260 5.4260 6.2601 6.2601 6.3809 6.3909 9.4634 9.4634 9.6739 9.6818 9.6818 9.7428 9.7810 9.7810 k = 0.0000 0.0000 0.2558 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3531 -20.3531 -7.0181 -7.0181 -5.1773 -5.1773 -4.8976 -4.8976 -2.0133 -2.0133 5.3237 5.3237 6.2776 6.2776 6.4014 6.4119 9.5538 9.5538 9.6075 9.6520 9.6520 9.6768 9.8519 9.8519 k = 0.0000 0.0000 0.2700 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3519 -20.3519 -7.0251 -7.0251 -5.1969 -5.1969 -4.8951 -4.8951 -1.9723 -1.9723 5.2244 5.2244 6.2956 6.2956 6.4222 6.4330 9.5450 9.5450 9.5466 9.6162 9.7208 9.7208 9.9299 9.9299 k = 0.0000 0.0000 0.2842 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3508 -20.3508 -7.0322 -7.0322 -5.2157 -5.2157 -4.8926 -4.8926 -1.9317 -1.9317 5.1284 5.1284 6.3138 6.3138 6.4430 6.4542 9.4913 9.5014 9.5014 9.5613 9.8235 9.8235 10.0153 10.0153 k = 0.0000 0.0000 0.2984 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3497 -20.3497 -7.0393 -7.0393 -5.2338 -5.2338 -4.8901 -4.8901 -1.8916 -1.8916 5.0360 5.0360 6.3320 6.3320 6.4638 6.4752 9.4418 9.4587 9.4587 9.5123 9.9201 9.9201 10.1120 10.1120 k = 0.0000 0.0000 0.3126 ( 9086 PWs) bands (ev): -38.8510 -38.8510 -20.3486 -20.3486 -7.0464 -7.0464 -5.2510 -5.2510 -4.8876 -4.8876 -1.8524 -1.8524 4.9475 4.9475 6.3500 6.3500 6.4843 6.4959 9.3983 9.4204 9.4204 9.4692 10.0043 10.0043 10.2222 10.2222 k = 0.0000 0.0000 0.3268 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3476 -20.3476 -7.0534 -7.0534 -5.2673 -5.2673 -4.8852 -4.8852 -1.8143 -1.8143 4.8632 4.8632 6.3676 6.3676 6.5043 6.5160 9.3610 9.3876 9.3876 9.4322 10.0769 10.0769 10.3436 10.3436 k = 0.0000 0.0000 0.3411 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3465 -20.3465 -7.0602 -7.0602 -5.2826 -5.2826 -4.8829 -4.8829 -1.7774 -1.7774 4.7833 4.7833 6.3847 6.3847 6.5238 6.5355 9.3300 9.3606 9.3606 9.4016 10.1410 10.1410 10.4721 10.4721 k = 0.0000 0.0000 0.3553 ( 9074 PWs) bands (ev): -38.8510 -38.8510 -20.3456 -20.3456 -7.0669 -7.0669 -5.2969 -5.2969 -4.8806 -4.8806 -1.7422 -1.7422 4.7081 4.7081 6.4011 6.4011 6.5426 6.5541 9.3055 9.3395 9.3395 9.3773 10.1986 10.1986 10.5178 10.5822 k = 0.0000 0.0000 0.3695 ( 9098 PWs) bands (ev): -38.8510 -38.8510 -20.3446 -20.3446 -7.0732 -7.0732 -5.3101 -5.3101 -4.8785 -4.8785 -1.7087 -1.7087 4.6378 4.6378 6.4166 6.4166 6.5604 6.5717 9.2875 9.3246 9.3246 9.3595 10.2510 10.2510 10.4152 10.4817 k = 0.0000 0.0000 0.3837 ( 9092 PWs) bands (ev): -38.8510 -38.8510 -20.3438 -20.3438 -7.0793 -7.0793 -5.3222 -5.3222 -4.8765 -4.8765 -1.6772 -1.6772 4.5728 4.5728 6.4311 6.4311 6.5772 6.5881 9.2761 9.3159 9.3159 9.3482 10.2982 10.2982 10.3155 10.3818 k = 0.0000 0.0000 0.3979 ( 9098 PWs) bands (ev): -38.8510 -38.8510 -20.3429 -20.3429 -7.0849 -7.0849 -5.3332 -5.3332 -4.8747 -4.8747 -1.6479 -1.6479 4.5131 4.5131 6.4446 6.4446 6.5929 6.6031 9.2714 9.3133 9.3133 9.3435 10.2189 10.2851 10.2870 10.2870 k = 0.0000 0.0000 0.4121 ( 9098 PWs) bands (ev): -38.8510 -38.8510 -20.3422 -20.3422 -7.0901 -7.0901 -5.3430 -5.3430 -4.8730 -4.8730 -1.6211 -1.6211 4.4590 4.4590 6.4568 6.4568 6.6072 6.6168 9.2734 9.3169 9.3169 9.3455 10.1257 10.1920 10.1965 10.1965 k = 0.0000 0.0000 0.4263 ( 9098 PWs) bands (ev): -38.8510 -38.8510 -20.3415 -20.3415 -7.0948 -7.0948 -5.3518 -5.3518 -4.8714 -4.8714 -1.5969 -1.5969 4.4107 4.4107 6.4678 6.4678 6.6202 6.6289 9.2821 9.3265 9.3265 9.3539 10.0362 10.1025 10.1089 10.1089 k = 0.0000 0.0000 0.4405 ( 9086 PWs) bands (ev): -38.8510 -38.8510 -20.3409 -20.3409 -7.0990 -7.0990 -5.3593 -5.3593 -4.8701 -4.8701 -1.5756 -1.5756 4.3685 4.3685 6.4774 6.4774 6.6316 6.6394 9.2973 9.3419 9.3419 9.3688 9.9507 10.0171 10.0255 10.0255 k = 0.0000 0.0000 0.4547 ( 9104 PWs) bands (ev): -38.8510 -38.8510 -20.3404 -20.3404 -7.1026 -7.1026 -5.3657 -5.3657 -4.8689 -4.8689 -1.5572 -1.5572 4.3324 4.3324 6.4856 6.4856 6.6415 6.6482 9.3190 9.3627 9.3627 9.3899 9.8694 9.9359 9.9469 9.9469 k = 0.0000 0.0000 0.4690 ( 9092 PWs) bands (ev): -38.8510 -38.8510 -20.3400 -20.3400 -7.1057 -7.1057 -5.3709 -5.3709 -4.8680 -4.8680 -1.5419 -1.5419 4.3027 4.3027 6.4924 6.4924 6.6499 6.6553 9.3469 9.3883 9.3883 9.4171 9.7929 9.8593 9.8739 9.8739 k = 0.0000 0.0000 0.4832 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3397 -20.3397 -7.1080 -7.1080 -5.3750 -5.3750 -4.8672 -4.8672 -1.5299 -1.5299 4.2794 4.2794 6.4977 6.4977 6.6565 6.6607 9.3808 9.4176 9.4176 9.4496 9.7216 9.7875 9.8077 9.8077 k = 0.0000 0.0000 0.4974 ( 9080 PWs) bands (ev): -38.8510 -38.8510 -20.3394 -20.3394 -7.1097 -7.1097 -5.3779 -5.3779 -4.8667 -4.8667 -1.5213 -1.5213 4.2627 4.2627 6.5015 6.5015 6.6615 6.6644 9.4202 9.4481 9.4481 9.4858 9.6576 9.7213 9.7507 9.7507 k = 0.0000 0.0000 0.5116 ( 9056 PWs) bands (ev): -38.8510 -38.8510 -20.3393 -20.3393 -7.1108 -7.1108 -5.3797 -5.3797 -4.8664 -4.8664 -1.5161 -1.5161 4.2527 4.2527 6.5037 6.5037 6.6648 6.6663 9.4637 9.4744 9.4744 9.5169 9.6096 9.6618 9.7085 9.7085 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -38.8510 -38.8510 -20.3393 -20.3393 -7.1111 -7.1111 -5.3802 -5.3802 -4.8662 -4.8662 -1.5143 -1.5143 4.2494 4.2494 6.5045 6.5045 6.6664 6.6664 9.4857 9.4857 9.5059 9.5059 9.6146 9.6146 9.6919 9.6919 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -38.8510 -38.8510 -20.3393 -20.3393 -7.1111 -7.1111 -5.3802 -5.3802 -4.8662 -4.8662 -1.5143 -1.5143 4.2494 4.2494 6.5045 6.5045 6.6664 6.6664 9.4857 9.4857 9.5059 9.5059 9.6146 9.6146 9.6919 9.6919 k = 0.0122 0.0070 0.5258 ( 9078 PWs) bands (ev): -38.8510 -38.8510 -20.3392 -20.3392 -7.1111 -7.1111 -5.3802 -5.3802 -4.8667 -4.8667 -1.5151 -1.5151 4.2515 4.2515 6.5014 6.5014 6.6631 6.6631 9.4900 9.4900 9.5084 9.5084 9.6078 9.6078 9.6849 9.6849 k = 0.0244 0.0141 0.5258 ( 9082 PWs) bands (ev): -38.8510 -38.8510 -20.3391 -20.3391 -7.1112 -7.1112 -5.3799 -5.3799 -4.8680 -4.8680 -1.5172 -1.5172 4.2578 4.2578 6.4923 6.4923 6.6532 6.6532 9.5015 9.5015 9.5128 9.5128 9.5832 9.5832 9.6767 9.6767 k = 0.0366 0.0211 0.5258 ( 9098 PWs) bands (ev): -38.8510 -38.8510 -20.3389 -20.3389 -7.1113 -7.1113 -5.3795 -5.3795 -4.8701 -4.8701 -1.5207 -1.5207 4.2683 4.2683 6.4774 6.4774 6.6369 6.6369 9.4833 9.4833 9.5232 9.5232 9.5692 9.5692 9.6803 9.6803 k = 0.0488 0.0282 0.5258 ( 9112 PWs) bands (ev): -38.8510 -38.8510 -20.3386 -20.3386 -7.1114 -7.1114 -5.3789 -5.3789 -4.8730 -4.8730 -1.5257 -1.5257 4.2829 4.2829 6.4569 6.4569 6.6147 6.6147 9.4120 9.4120 9.5459 9.5459 9.5931 9.5931 9.6934 9.6934 k = 0.0610 0.0352 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3383 -20.3383 -7.1115 -7.1115 -5.3782 -5.3782 -4.8768 -4.8768 -1.5320 -1.5320 4.3016 4.3016 6.4313 6.4313 6.5871 6.5871 9.3243 9.3243 9.5726 9.5726 9.6341 9.6341 9.7133 9.7133 k = 0.0732 0.0422 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3379 -20.3379 -7.1117 -7.1117 -5.3773 -5.3773 -4.8813 -4.8813 -1.5397 -1.5397 4.3242 4.3242 6.4010 6.4010 6.5547 6.5547 9.2307 9.2307 9.6027 9.6027 9.6853 9.6853 9.7399 9.7399 k = 0.0854 0.0493 0.5258 ( 9116 PWs) bands (ev): -38.8510 -38.8510 -20.3374 -20.3374 -7.1120 -7.1120 -5.3762 -5.3762 -4.8865 -4.8865 -1.5487 -1.5487 4.3507 4.3507 6.3666 6.3666 6.5181 6.5181 9.1350 9.1350 9.6359 9.6359 9.7407 9.7407 9.7767 9.7767 k = 0.0976 0.0563 0.5258 ( 9116 PWs) bands (ev): -38.8510 -38.8510 -20.3368 -20.3368 -7.1123 -7.1123 -5.3750 -5.3750 -4.8924 -4.8924 -1.5589 -1.5589 4.3807 4.3807 6.3286 6.3286 6.4781 6.4781 9.0393 9.0393 9.6717 9.6717 9.7884 9.7884 9.8342 9.8342 k = 0.1098 0.0634 0.5258 ( 9112 PWs) bands (ev): -38.8510 -38.8510 -20.3362 -20.3362 -7.1126 -7.1126 -5.3736 -5.3736 -4.8989 -4.8989 -1.5703 -1.5703 4.4143 4.4143 6.2875 6.2875 6.4352 6.4352 8.9448 8.9448 9.7094 9.7094 9.8308 9.8308 9.9091 9.9091 k = 0.1220 0.0704 0.5258 ( 9112 PWs) bands (ev): -38.8510 -38.8510 -20.3355 -20.3355 -7.1130 -7.1130 -5.3721 -5.3721 -4.9059 -4.9059 -1.5829 -1.5829 4.4511 4.4511 6.2439 6.2439 6.3901 6.3901 8.8525 8.8525 9.7485 9.7485 9.8752 9.8752 9.9935 9.9935 k = 0.1341 0.0774 0.5258 ( 9116 PWs) bands (ev): -38.8510 -38.8510 -20.3348 -20.3348 -7.1135 -7.1135 -5.3703 -5.3703 -4.9135 -4.9135 -1.5967 -1.5967 4.4910 4.4910 6.1982 6.1982 6.3434 6.3434 8.7630 8.7630 9.7884 9.7884 9.9232 9.9232 10.0850 10.0850 k = 0.1463 0.0845 0.5258 ( 9122 PWs) bands (ev): -38.8510 -38.8510 -20.3340 -20.3340 -7.1141 -7.1141 -5.3685 -5.3685 -4.9214 -4.9214 -1.6114 -1.6114 4.5337 4.5337 6.1510 6.1510 6.2956 6.2956 8.6767 8.6767 9.8287 9.8287 9.9752 9.9752 10.1826 10.1826 k = 0.1585 0.0915 0.5258 ( 9126 PWs) bands (ev): -38.8510 -38.8510 -20.3332 -20.3332 -7.1147 -7.1147 -5.3664 -5.3664 -4.9298 -4.9298 -1.6271 -1.6271 4.5789 4.5789 6.1027 6.1027 6.2471 6.2471 8.5941 8.5941 9.8687 9.8687 10.0314 10.0314 10.2856 10.2856 k = 0.1707 0.0986 0.5258 ( 9118 PWs) bands (ev): -38.8510 -38.8510 -20.3323 -20.3323 -7.1154 -7.1154 -5.3643 -5.3643 -4.9384 -4.9384 -1.6436 -1.6436 4.6263 4.6263 6.0536 6.0536 6.1985 6.1985 8.5154 8.5154 9.9083 9.9083 10.0919 10.0919 10.3935 10.3935 k = 0.1829 0.1056 0.5258 ( 9124 PWs) bands (ev): -38.8510 -38.8510 -20.3314 -20.3314 -7.1162 -7.1162 -5.3620 -5.3620 -4.9472 -4.9472 -1.6610 -1.6610 4.6757 4.6757 6.0043 6.0043 6.1499 6.1499 8.4409 8.4409 9.9471 9.9471 10.1564 10.1564 10.5059 10.5059 k = 0.1951 0.1127 0.5258 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3304 -20.3304 -7.1171 -7.1171 -5.3595 -5.3595 -4.9561 -4.9561 -1.6790 -1.6790 4.7265 4.7265 5.9549 5.9549 6.1018 6.1018 8.3710 8.3710 9.9850 9.9850 10.2251 10.2251 10.6223 10.6223 k = 0.2073 0.1197 0.5258 ( 9114 PWs) bands (ev): -38.8509 -38.8509 -20.3295 -20.3295 -7.1180 -7.1180 -5.3570 -5.3570 -4.9651 -4.9651 -1.6977 -1.6977 4.7785 4.7785 5.9059 5.9059 6.0544 6.0544 8.3058 8.3058 10.0217 10.0217 10.2979 10.2979 10.7423 10.7423 k = 0.2195 0.1267 0.5258 ( 9098 PWs) bands (ev): -38.8509 -38.8509 -20.3285 -20.3285 -7.1191 -7.1191 -5.3544 -5.3544 -4.9741 -4.9741 -1.7168 -1.7168 4.8313 4.8313 5.8576 5.8576 6.0080 6.0080 8.2455 8.2455 10.0571 10.0571 10.3748 10.3748 10.8657 10.8657 k = 0.2317 0.1338 0.5258 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3275 -20.3275 -7.1202 -7.1202 -5.3518 -5.3518 -4.9830 -4.9830 -1.7363 -1.7363 4.8845 4.8845 5.8101 5.8101 5.9627 5.9627 8.1904 8.1904 10.0912 10.0912 10.4555 10.4555 10.9920 10.9920 k = 0.2439 0.1408 0.5258 ( 9078 PWs) bands (ev): -38.8509 -38.8509 -20.3265 -20.3265 -7.1214 -7.1214 -5.3491 -5.3491 -4.9917 -4.9917 -1.7562 -1.7562 4.9375 4.9375 5.7637 5.7637 5.9187 5.9187 8.1407 8.1407 10.1240 10.1240 10.5402 10.5402 11.1210 11.1210 k = 0.2561 0.1479 0.5258 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3254 -20.3254 -7.1227 -7.1227 -5.3464 -5.3464 -5.0001 -5.0001 -1.7762 -1.7762 4.9900 4.9900 5.7186 5.7186 5.8761 5.8761 8.0965 8.0965 10.1554 10.1554 10.6286 10.6286 11.2522 11.2522 k = 0.2683 0.1549 0.5258 ( 9090 PWs) bands (ev): -38.8509 -38.8509 -20.3244 -20.3244 -7.1241 -7.1241 -5.3437 -5.3437 -5.0083 -5.0083 -1.7962 -1.7962 5.0416 5.0416 5.6751 5.6751 5.8352 5.8352 8.0579 8.0579 10.1854 10.1854 10.7206 10.7206 11.3854 11.3854 k = 0.2805 0.1619 0.5258 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3234 -20.3234 -7.1255 -7.1255 -5.3411 -5.3411 -5.0161 -5.0161 -1.8162 -1.8162 5.0916 5.0916 5.6332 5.6332 5.7959 5.7959 8.0251 8.0251 10.2141 10.2141 10.8162 10.8162 11.5201 11.5201 k = 0.2927 0.1690 0.5258 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3224 -20.3224 -7.1269 -7.1269 -5.3386 -5.3386 -5.0235 -5.0235 -1.8360 -1.8360 5.1398 5.1398 5.5930 5.5930 5.7585 5.7585 7.9980 7.9980 10.2414 10.2414 10.9151 10.9151 11.6561 11.6561 k = 0.3049 0.1760 0.5258 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3214 -20.3214 -7.1284 -7.1284 -5.3362 -5.3362 -5.0304 -5.0304 -1.8556 -1.8556 5.1857 5.1857 5.5549 5.5549 5.7230 5.7230 7.9767 7.9767 10.2673 10.2673 11.0174 11.0174 11.7928 11.7928 k = 0.3171 0.1831 0.5258 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3205 -20.3205 -7.1299 -7.1299 -5.3340 -5.3340 -5.0368 -5.0368 -1.8747 -1.8747 5.2288 5.2288 5.5188 5.5188 5.6896 5.6896 7.9610 7.9610 10.2918 10.2918 11.1226 11.1226 11.9299 11.9299 k = 0.3293 0.1901 0.5258 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3195 -20.3195 -7.1314 -7.1314 -5.3319 -5.3319 -5.0427 -5.0427 -1.8932 -1.8932 5.2687 5.2687 5.4849 5.4849 5.6584 5.6584 7.9507 7.9507 10.3149 10.3149 11.2307 11.2307 12.0668 12.0668 k = 0.3415 0.1971 0.5258 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3187 -20.3187 -7.1329 -7.1329 -5.3300 -5.3300 -5.0480 -5.0480 -1.9112 -1.9112 5.3049 5.3049 5.4535 5.4535 5.6294 5.6294 7.9455 7.9455 10.3367 10.3367 11.3413 11.3413 12.2030 12.2030 k = 0.3537 0.2042 0.5258 ( 9080 PWs) bands (ev): -38.8509 -38.8509 -20.3178 -20.3178 -7.1344 -7.1344 -5.3283 -5.3283 -5.0527 -5.0527 -1.9283 -1.9283 5.3365 5.3365 5.4253 5.4253 5.6030 5.6030 7.9451 7.9451 10.3570 10.3570 11.4541 11.4541 12.3378 12.3378 k = 0.3659 0.2112 0.5258 ( 9080 PWs) bands (ev): -38.8509 -38.8509 -20.3170 -20.3170 -7.1358 -7.1358 -5.3269 -5.3269 -5.0569 -5.0569 -1.9445 -1.9445 5.3596 5.3596 5.4037 5.4037 5.5795 5.5795 7.9488 7.9488 10.3759 10.3759 11.5688 11.5688 12.4704 12.4704 k = 0.3780 0.2183 0.5258 ( 9076 PWs) bands (ev): -38.8509 -38.8509 -20.3163 -20.3163 -7.1372 -7.1372 -5.3257 -5.3257 -5.0606 -5.0606 -1.9598 -1.9598 5.3585 5.3585 5.4042 5.4042 5.5592 5.5592 7.9562 7.9562 10.3933 10.3933 11.6847 11.6847 12.5999 12.5999 k = 0.3902 0.2253 0.5258 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3156 -20.3156 -7.1385 -7.1385 -5.3246 -5.3246 -5.0637 -5.0637 -1.9740 -1.9740 5.3404 5.3404 5.4187 5.4187 5.5431 5.5431 7.9665 7.9665 10.4092 10.4092 11.8013 11.8013 12.7251 12.7251 k = 0.4024 0.2323 0.5258 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3150 -20.3150 -7.1397 -7.1397 -5.3238 -5.3238 -5.0664 -5.0664 -1.9869 -1.9869 5.3212 5.3212 5.4302 5.4302 5.5323 5.5323 7.9789 7.9789 10.4236 10.4236 11.9176 11.9176 12.8447 12.8447 k = 0.4146 0.2394 0.5258 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3144 -20.3144 -7.1408 -7.1408 -5.3231 -5.3231 -5.0685 -5.0685 -1.9986 -1.9986 5.3036 5.3036 5.4355 5.4355 5.5279 5.5279 7.9925 7.9925 10.4364 10.4364 12.0324 12.0324 12.9570 12.9570 k = 0.4268 0.2464 0.5258 ( 9078 PWs) bands (ev): -38.8509 -38.8509 -20.3139 -20.3139 -7.1418 -7.1418 -5.3226 -5.3226 -5.0703 -5.0703 -2.0088 -2.0088 5.2881 5.2881 5.4347 5.4347 5.5290 5.5290 8.0065 8.0065 10.4476 10.4476 12.1441 12.1441 13.0594 13.0594 k = 0.4390 0.2535 0.5258 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3135 -20.3135 -7.1426 -7.1426 -5.3223 -5.3223 -5.0717 -5.0717 -2.0177 -2.0177 5.2748 5.2748 5.4304 5.4304 5.5333 5.5333 8.0202 8.0202 10.4572 10.4572 12.2504 12.2504 13.1478 13.1478 k = 0.4512 0.2605 0.5258 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3132 -20.3132 -7.1434 -7.1434 -5.3220 -5.3220 -5.0728 -5.0728 -2.0250 -2.0250 5.2639 5.2639 5.4249 5.4249 5.5385 5.5385 8.0326 8.0326 10.4650 10.4650 12.3482 12.3482 13.2117 13.2117 k = 0.4634 0.2676 0.5258 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3129 -20.3129 -7.1439 -7.1439 -5.3218 -5.3218 -5.0736 -5.0736 -2.0308 -2.0308 5.2554 5.2554 5.4198 5.4198 5.5433 5.5433 8.0430 8.0430 10.4712 10.4712 12.4332 12.4332 13.2407 13.2407 k = 0.4756 0.2746 0.5258 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3127 -20.3127 -7.1443 -7.1443 -5.3217 -5.3217 -5.0742 -5.0742 -2.0349 -2.0349 5.2493 5.2493 5.4157 5.4157 5.5470 5.5470 8.0509 8.0509 10.4756 10.4756 12.5004 12.5004 13.2501 13.2501 k = 0.4878 0.2816 0.5258 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3126 -20.3126 -7.1446 -7.1446 -5.3217 -5.3217 -5.0745 -5.0745 -2.0374 -2.0374 5.2457 5.2457 5.4131 5.4131 5.5493 5.5493 8.0559 8.0559 10.4783 10.4783 12.5439 12.5439 13.2532 13.2532 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3125 -20.3125 -7.1447 -7.1447 -5.3216 -5.3216 -5.0746 -5.0746 -2.0382 -2.0382 5.2445 5.2445 5.4123 5.4123 5.5501 5.5501 8.0576 8.0576 10.4791 10.4791 12.5590 12.5590 13.2540 13.2540 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3125 -20.3125 -7.1447 -7.1447 -5.3216 -5.3216 -5.0746 -5.0746 -2.0382 -2.0382 5.2445 5.2445 5.4123 5.4123 5.5501 5.5501 8.0576 8.0576 10.4791 10.4791 12.5590 12.5590 13.2540 13.2540 k = 0.4931 0.3007 0.5258 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3125 -20.3125 -7.1450 -7.1443 -5.3215 -5.3213 -5.0756 -5.0742 -2.0385 -2.0384 5.2111 5.2599 5.3973 5.4435 5.5451 5.5588 8.0544 8.0613 10.4791 10.4821 12.5593 12.5633 13.2437 13.2452 k = 0.4861 0.3127 0.5258 ( 9098 PWs) bands (ev): -38.8509 -38.8509 -20.3125 -20.3125 -7.1454 -7.1440 -5.3209 -5.3206 -5.0773 -5.0746 -2.0392 -2.0391 5.1707 5.2466 5.4097 5.4789 5.5434 5.5722 8.0517 8.0656 10.4818 10.4879 12.5641 12.5721 13.2138 13.2166 k = 0.4792 0.3248 0.5258 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3124 -20.3124 -7.1457 -7.1437 -5.3198 -5.3194 -5.0797 -5.0755 -2.0404 -2.0403 5.1278 5.2142 5.4399 5.5127 5.5449 5.5916 8.0496 8.0705 10.4875 10.4966 12.5735 12.5853 13.1637 13.1673 k = 0.4722 0.3368 0.5258 ( 9098 PWs) bands (ev): -38.8509 -38.8509 -20.3123 -20.3123 -7.1460 -7.1434 -5.3183 -5.3177 -5.0827 -5.0771 -2.0421 -2.0419 5.0841 5.1745 5.4759 5.5419 5.5498 5.6182 8.0482 8.0761 10.4959 10.5080 12.5872 12.6029 13.0948 13.0992 k = 0.4653 0.3488 0.5258 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3122 -20.3122 -7.1464 -7.1431 -5.3163 -5.3156 -5.0863 -5.0794 -2.0441 -2.0440 5.0403 5.1324 5.5113 5.5594 5.5666 5.6508 8.0476 8.0825 10.5070 10.5220 12.6051 12.6246 13.0110 13.0162 k = 0.4583 0.3608 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3121 -20.3121 -7.1467 -7.1428 -5.3140 -5.3131 -5.0904 -5.0822 -2.0466 -2.0464 4.9971 5.0898 5.5395 5.5781 5.5889 5.6866 8.0478 8.0898 10.5206 10.5385 12.6267 12.6497 12.9170 12.9234 k = 0.4514 0.3729 0.5258 ( 9078 PWs) bands (ev): -38.8508 -38.8508 -20.3120 -20.3120 -7.1471 -7.1425 -5.3112 -5.3101 -5.0951 -5.0856 -2.0495 -2.0492 4.9549 5.0475 5.5575 5.6079 5.6105 5.7233 8.0491 8.0981 10.5366 10.5573 12.6504 12.6758 12.8179 12.8265 k = 0.4444 0.3849 0.5258 ( 9070 PWs) bands (ev): -38.8508 -38.8508 -20.3118 -20.3118 -7.1474 -7.1423 -5.3081 -5.3068 -5.1003 -5.0895 -2.0527 -2.0524 4.9138 5.0062 5.5714 5.6322 5.6419 5.7594 8.0515 8.1076 10.5548 10.5783 12.6606 12.6772 12.7322 12.7540 k = 0.4375 0.3969 0.5258 ( 9078 PWs) bands (ev): -38.8508 -38.8508 -20.3116 -20.3116 -7.1478 -7.1421 -5.3046 -5.3031 -5.1059 -5.0938 -2.0562 -2.0559 4.8742 4.9662 5.5847 5.6543 5.6759 5.7942 8.0552 8.1184 10.5750 10.6010 12.5859 12.5932 12.7332 12.7686 k = 0.4306 0.4090 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3114 -20.3114 -7.1481 -7.1419 -5.3008 -5.2991 -5.1119 -5.0986 -2.0600 -2.0596 4.8363 4.9278 5.5983 5.6766 5.7086 5.8273 8.0604 8.1305 10.5967 10.6252 12.4814 12.4884 12.7675 12.8072 k = 0.4236 0.4210 0.5258 ( 9086 PWs) bands (ev): -38.8508 -38.8508 -20.3112 -20.3112 -7.1484 -7.1417 -5.2968 -5.2947 -5.1182 -5.1037 -2.0640 -2.0635 4.8002 4.8912 5.6122 5.6990 5.7394 5.8582 8.0671 8.1441 10.6197 10.6506 12.3748 12.3819 12.8084 12.8518 k = 0.4167 0.4330 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3110 -20.3110 -7.1488 -7.1416 -5.2925 -5.2901 -5.1247 -5.1090 -2.0681 -2.0676 4.7662 4.8567 5.6262 5.7212 5.7680 5.8867 8.0753 8.1591 10.6436 10.6767 12.2698 12.2767 12.8533 12.9005 k = 0.4097 0.4450 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3108 -20.3108 -7.1491 -7.1414 -5.2880 -5.2852 -5.1315 -5.1146 -2.0722 -2.0717 4.7344 4.8243 5.6401 5.7430 5.7942 5.9128 8.0852 8.1756 10.6680 10.7032 12.1678 12.1743 12.9017 12.9526 k = 0.4028 0.4571 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3106 -20.3106 -7.1495 -7.1413 -5.2834 -5.2802 -5.1384 -5.1203 -2.0765 -2.0759 4.7050 4.7944 5.6536 5.7639 5.8180 5.9363 8.0966 8.1932 10.6923 10.7294 12.0699 12.0759 12.9532 13.0078 k = 0.3958 0.4691 0.5258 ( 9078 PWs) bands (ev): -38.8508 -38.8508 -20.3103 -20.3103 -7.1498 -7.1413 -5.2787 -5.2749 -5.1453 -5.1260 -2.0806 -2.0800 4.6780 4.7669 5.6665 5.7837 5.8392 5.9572 8.1092 8.2119 10.7162 10.7550 11.9771 11.9824 13.0072 13.0657 k = 0.3889 0.4811 0.5258 ( 9086 PWs) bands (ev): -38.8508 -38.8508 -20.3101 -20.3101 -7.1501 -7.1412 -5.2740 -5.2696 -5.1523 -5.1317 -2.0847 -2.0840 4.6535 4.7420 5.6786 5.8021 5.8579 5.9755 8.1230 8.2312 10.7391 10.7795 11.8904 11.8948 13.0635 13.1259 k = 0.3819 0.4932 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3099 -20.3099 -7.1504 -7.1412 -5.2694 -5.2642 -5.1591 -5.1373 -2.0885 -2.0879 4.6317 4.7198 5.6896 5.8188 5.8740 5.9912 8.1374 8.2508 10.7605 10.8023 11.8108 11.8142 13.1216 13.1882 k = 0.3750 0.5052 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3098 -20.3098 -7.1507 -7.1412 -5.2649 -5.2589 -5.1658 -5.1425 -2.0921 -2.0914 4.6127 4.7004 5.6994 5.8337 5.8877 6.0043 8.1521 8.2701 10.7800 10.8230 11.7391 11.7415 13.1808 13.2520 k = 0.3681 0.5172 0.5258 ( 9086 PWs) bands (ev): -38.8508 -38.8508 -20.3096 -20.3096 -7.1509 -7.1412 -5.2608 -5.2536 -5.1721 -5.1474 -2.0953 -2.0946 4.5965 4.6839 5.7079 5.8464 5.8989 6.0150 8.1663 8.2884 10.7971 10.8411 11.6763 11.6777 13.2402 13.3167 k = 0.3611 0.5292 0.5258 ( 9078 PWs) bands (ev): -38.8508 -38.8508 -20.3095 -20.3095 -7.1511 -7.1413 -5.2572 -5.2487 -5.1780 -5.1517 -2.0981 -2.0974 4.5831 4.6703 5.7150 5.8570 5.9077 6.0234 8.1795 8.3050 10.8116 10.8564 11.6233 11.6238 13.2984 13.3811 k = 0.3542 0.5413 0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3094 -20.3094 -7.1513 -7.1413 -5.2541 -5.2443 -5.1832 -5.1552 -2.1004 -2.0997 4.5727 4.6597 5.7205 5.8653 5.9144 6.0297 8.1910 8.3191 10.8230 10.8685 11.5806 11.5810 13.3530 13.4433 k = 0.3472 0.5533 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3093 -20.3093 -7.1515 -7.1413 -5.2517 -5.2406 -5.1873 -5.1579 -2.1022 -2.1014 4.5652 4.6520 5.7245 5.8713 5.9189 6.0339 8.1999 8.3299 10.8314 10.8773 11.5491 11.5502 13.4000 13.4998 k = 0.3403 0.5653 0.5258 ( 9088 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1515 -7.1414 -5.2503 -5.2382 -5.1901 -5.1596 -2.1033 -2.1025 4.5607 4.6475 5.7269 5.8748 5.9215 6.0363 8.2057 8.3369 10.8364 10.8825 11.5298 11.5314 13.4333 13.5429 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1516 -7.1414 -5.2498 -5.2373 -5.1911 -5.1601 -2.1037 -2.1029 4.5592 4.6459 5.7277 5.8760 5.9223 6.0370 8.2077 8.3393 10.8380 10.8843 11.5233 11.5250 13.4458 13.5603 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1516 -7.1414 -5.2498 -5.2373 -5.1911 -5.1601 -2.1037 -2.1029 4.5592 4.6459 5.7277 5.8760 5.9223 6.0370 8.2077 8.3393 10.8380 10.8843 11.5233 11.5250 13.4458 13.5603 k = 0.3262 0.5651 0.5258 ( 9092 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1515 -7.1414 -5.2503 -5.2382 -5.1901 -5.1596 -2.1032 -2.1025 4.5608 4.6475 5.7268 5.8748 5.9215 6.0363 8.2054 8.3367 10.8363 10.8825 11.5301 11.5316 13.4322 13.5413 k = 0.3191 0.5528 0.5258 ( 9088 PWs) bands (ev): -38.8508 -38.8508 -20.3093 -20.3093 -7.1514 -7.1413 -5.2517 -5.2405 -5.1874 -5.1579 -2.1019 -2.1012 4.5655 4.6523 5.7243 5.8711 5.9193 6.0343 8.1986 8.3287 10.8312 10.8772 11.5503 11.5512 13.3939 13.4917 k = 0.3121 0.5405 0.5258 ( 9088 PWs) bands (ev): -38.8508 -38.8508 -20.3094 -20.3094 -7.1512 -7.1412 -5.2540 -5.2439 -5.1835 -5.1553 -2.0997 -2.0990 4.5733 4.6603 5.7201 5.8650 5.9158 6.0313 8.1872 8.3153 10.8230 10.8685 11.5831 11.5832 13.3377 13.4241 k = 0.3050 0.5282 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3095 -20.3095 -7.1509 -7.1411 -5.2569 -5.2479 -5.1787 -5.1519 -2.0965 -2.0957 4.5843 4.6715 5.7142 5.8565 5.9113 6.0274 8.1713 8.2969 10.8117 10.8567 11.6262 11.6277 13.2707 13.3470 k = 0.2979 0.5159 0.5258 ( 9076 PWs) bands (ev): -38.8508 -38.8508 -20.3098 -20.3098 -7.1506 -7.1409 -5.2602 -5.2522 -5.1735 -5.1478 -2.0922 -2.0915 4.5983 4.6858 5.7065 5.8455 5.9061 6.0228 8.1514 8.2739 10.7976 10.8419 11.6786 11.6822 13.1984 13.2656 k = 0.2908 0.5036 0.5258 ( 9080 PWs) bands (ev): -38.8508 -38.8508 -20.3100 -20.3100 -7.1501 -7.1406 -5.2640 -5.2567 -5.1678 -5.1433 -2.0868 -2.0862 4.6154 4.7033 5.6970 5.8322 5.9003 6.0179 8.1282 8.2470 10.7810 10.8245 11.7377 11.7441 13.1253 13.1836 k = 0.2837 0.4914 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3103 -20.3103 -7.1495 -7.1403 -5.2679 -5.2612 -5.1619 -5.1383 -2.0804 -2.0797 4.6355 4.7238 5.6855 5.8164 5.8942 6.0127 8.1023 8.2171 10.7621 10.8047 11.7994 11.8096 13.0558 13.1047 k = 0.2766 0.4791 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3107 -20.3107 -7.1488 -7.1399 -5.2720 -5.2657 -5.1558 -5.1331 -2.0728 -2.0722 4.6586 4.7475 5.6721 5.7982 5.8880 6.0075 8.0747 8.1850 10.7412 10.7828 11.8584 11.8736 12.9953 13.0337 k = 0.2695 0.4668 0.5258 ( 9094 PWs) bands (ev): -38.8508 -38.8508 -20.3111 -20.3111 -7.1480 -7.1394 -5.2763 -5.2702 -5.1496 -5.1275 -2.0641 -2.0635 4.6846 4.7741 5.6565 5.7774 5.8820 6.0024 8.0461 8.1517 10.7184 10.7589 11.9070 11.9289 12.9501 12.9763 k = 0.2624 0.4545 0.5258 ( 9096 PWs) bands (ev): -38.8509 -38.8508 -20.3116 -20.3116 -7.1471 -7.1388 -5.2805 -5.2746 -5.1431 -5.1218 -2.0542 -2.0537 4.7135 4.8036 5.6386 5.7541 5.8764 5.9977 8.0176 8.1182 10.6939 10.7334 11.9366 11.9665 12.9263 12.9395 k = 0.2553 0.4422 0.5258 ( 9100 PWs) bands (ev): -38.8509 -38.8509 -20.3121 -20.3121 -7.1461 -7.1381 -5.2848 -5.2790 -5.1365 -5.1158 -2.0433 -2.0428 4.7452 4.8361 5.6183 5.7282 5.8713 5.9935 7.9899 8.0852 10.6681 10.7064 11.9400 11.9777 12.9115 12.9261 k = 0.2482 0.4299 0.5258 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3127 -20.3127 -7.1450 -7.1374 -5.2892 -5.2834 -5.1296 -5.1097 -2.0312 -2.0308 4.7797 4.8714 5.5954 5.6995 5.8671 5.9899 7.9639 8.0539 10.6410 10.6781 11.9148 11.9584 12.8242 12.8723 k = 0.2411 0.4177 0.5258 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3133 -20.3133 -7.1437 -7.1365 -5.2935 -5.2878 -5.1226 -5.1033 -2.0181 -2.0177 4.8167 4.9095 5.5698 5.6681 5.8637 5.9872 7.9405 8.0248 10.6128 10.6487 11.8643 11.9111 12.7193 12.7655 k = 0.2340 0.4054 0.5258 ( 9100 PWs) bands (ev): -38.8509 -38.8509 -20.3140 -20.3140 -7.1424 -7.1356 -5.2977 -5.2921 -5.1154 -5.0968 -2.0039 -2.0036 4.8564 4.9503 5.5415 5.6338 5.8615 5.9855 7.9202 7.9989 10.5837 10.6183 11.7945 11.8422 12.6106 12.6538 k = 0.2270 0.3931 0.5258 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3148 -20.3148 -7.1410 -7.1346 -5.3020 -5.2964 -5.1079 -5.0901 -1.9888 -1.9886 4.8985 4.9936 5.5104 5.5968 5.8606 5.9849 7.9038 7.9767 10.5537 10.5871 11.7114 11.7584 12.4994 12.5395 k = 0.2199 0.3808 0.5258 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3156 -20.3156 -7.1396 -7.1336 -5.3062 -5.3007 -5.1002 -5.0831 -1.9728 -1.9726 4.9429 5.0395 5.4764 5.5571 5.8611 5.9857 7.8917 7.9589 10.5230 10.5552 11.6195 11.6648 12.3860 12.4235 k = 0.2128 0.3685 0.5258 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3164 -20.3164 -7.1381 -7.1324 -5.3104 -5.3050 -5.0922 -5.0759 -1.9559 -1.9557 4.9894 5.0877 5.4396 5.5148 5.8631 5.9879 7.8845 7.9459 10.4917 10.5225 11.5221 11.5653 12.2709 12.3058 k = 0.2057 0.3562 0.5258 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3173 -20.3173 -7.1365 -7.1313 -5.3145 -5.3092 -5.0840 -5.0686 -1.9382 -1.9381 5.0378 5.1381 5.4002 5.4702 5.8667 5.9918 7.8824 7.9381 10.4598 10.4893 11.4214 11.4623 12.1543 12.1869 k = 0.1986 0.3440 0.5258 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3182 -20.3182 -7.1349 -7.1301 -5.3185 -5.3134 -5.0755 -5.0610 -1.9199 -1.9198 5.0876 5.1904 5.3585 5.4239 5.8720 5.9973 7.8856 7.9358 10.4273 10.4555 11.3191 11.3577 12.0365 12.0669 k = 0.1915 0.3317 0.5258 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3191 -20.3191 -7.1333 -7.1288 -5.3225 -5.3176 -5.0668 -5.0531 -1.9009 -1.9009 5.1377 5.2425 5.3165 5.3770 5.8792 6.0047 7.8945 7.9394 10.3943 10.4212 11.2164 11.2526 11.9177 11.9460 k = 0.1844 0.3194 0.5258 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3201 -20.3201 -7.1316 -7.1276 -5.3265 -5.3218 -5.0578 -5.0451 -1.8815 -1.8814 5.1839 5.2567 5.3122 5.3338 5.8882 6.0140 7.9090 7.9488 10.3608 10.3864 11.1141 11.1482 11.7981 11.8244 k = 0.1773 0.3071 0.5258 ( 9100 PWs) bands (ev): -38.8509 -38.8509 -20.3211 -20.3211 -7.1300 -7.1263 -5.3303 -5.3259 -5.0486 -5.0368 -1.8616 -1.8616 5.2075 5.2123 5.3132 5.3663 5.8993 6.0254 7.9292 7.9642 10.3268 10.3512 11.0131 11.0450 11.6779 11.7022 k = 0.1702 0.2948 0.5258 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3221 -20.3221 -7.1284 -7.1251 -5.3340 -5.3299 -5.0392 -5.0283 -1.8414 -1.8414 5.1621 5.1818 5.3421 5.4261 5.9123 6.0388 7.9551 7.9856 10.2922 10.3154 10.9138 10.9437 11.5574 11.5797 k = 0.1631 0.2825 0.5258 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3231 -20.3231 -7.1268 -7.1239 -5.3377 -5.3338 -5.0296 -5.0196 -1.8211 -1.8210 5.1099 5.1334 5.3941 5.4881 5.9274 6.0544 7.9866 8.0130 10.2571 10.2791 10.8168 10.8447 11.4367 11.4571 k = 0.1560 0.2702 0.5258 ( 9100 PWs) bands (ev): -38.8509 -38.8509 -20.3242 -20.3242 -7.1253 -7.1227 -5.3412 -5.3376 -5.0198 -5.0108 -1.8006 -1.8005 5.0564 5.0791 5.4525 5.5517 5.9446 6.0721 8.0237 8.0462 10.2215 10.2422 10.7223 10.7485 11.3162 11.3346 k = 0.1489 0.2580 0.5258 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3252 -20.3252 -7.1239 -7.1215 -5.3446 -5.3413 -5.0099 -5.0018 -1.7801 -1.7800 5.0020 5.0227 5.5137 5.6167 5.9639 6.0920 8.0662 8.0852 10.1852 10.2047 10.6308 10.6554 11.1961 11.2125 k = 0.1418 0.2457 0.5258 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3263 -20.3263 -7.1225 -7.1204 -5.3478 -5.3449 -5.0000 -4.9927 -1.7597 -1.7596 4.9472 4.9655 5.5766 5.6827 5.9853 6.1141 8.1140 8.1299 10.1483 10.1666 10.5424 10.5655 11.0766 11.0910 k = 0.1348 0.2334 0.5258 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3273 -20.3273 -7.1211 -7.1194 -5.3510 -5.3484 -4.9900 -4.9836 -1.7395 -1.7395 4.8923 4.9082 5.6405 5.7495 6.0087 6.1382 8.1670 8.1800 10.1107 10.1279 10.4575 10.4793 10.9581 10.9704 k = 0.1277 0.2211 0.5258 ( 9116 PWs) bands (ev): -38.8509 -38.8509 -20.3283 -20.3283 -7.1199 -7.1184 -5.3540 -5.3517 -4.9800 -4.9744 -1.7197 -1.7196 4.8377 4.8513 5.7051 5.8169 6.0340 6.1645 8.2249 8.2355 10.0724 10.0885 10.3762 10.3968 10.8410 10.8510 k = 0.1206 0.2088 0.5258 ( 9116 PWs) bands (ev): -38.8509 -38.8509 -20.3293 -20.3293 -7.1187 -7.1174 -5.3568 -5.3548 -4.9701 -4.9652 -1.7003 -1.7002 4.7838 4.7953 5.7700 5.8845 6.0613 6.1927 8.2877 8.2960 10.0334 10.0485 10.2986 10.3182 10.7255 10.7333 k = 0.1135 0.1965 0.5258 ( 9114 PWs) bands (ev): -38.8510 -38.8510 -20.3303 -20.3303 -7.1177 -7.1166 -5.3595 -5.3577 -4.9602 -4.9561 -1.6813 -1.6813 4.7309 4.7405 5.8349 5.9521 6.0904 6.2228 8.3552 8.3615 9.9938 10.0077 10.2250 10.2437 10.6121 10.6177 k = 0.1064 0.1843 0.5258 ( 9110 PWs) bands (ev): -38.8510 -38.8510 -20.3313 -20.3313 -7.1167 -7.1158 -5.3620 -5.3605 -4.9506 -4.9471 -1.6630 -1.6630 4.6794 4.6873 5.8994 6.0191 6.1213 6.2545 8.4271 8.4317 9.9535 9.9664 10.1554 10.1734 10.5012 10.5044 k = 0.0993 0.1720 0.5258 ( 9118 PWs) bands (ev): -38.8510 -38.8510 -20.3322 -20.3322 -7.1158 -7.1151 -5.3644 -5.3631 -4.9412 -4.9383 -1.6455 -1.6454 4.6296 4.6360 5.9632 6.0848 6.1540 6.2877 8.5033 8.5064 9.9126 9.9246 10.0899 10.1074 10.3933 10.3941 k = 0.0922 0.1597 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3331 -20.3331 -7.1150 -7.1144 -5.3665 -5.3655 -4.9321 -4.9297 -1.6287 -1.6286 4.5817 4.5868 6.0258 6.1478 6.1896 6.3221 8.5835 8.5854 9.8714 9.8825 10.0286 10.0457 10.2873 10.2889 k = 0.0851 0.1474 0.5258 ( 9112 PWs) bands (ev): -38.8510 -38.8510 -20.3339 -20.3339 -7.1143 -7.1139 -5.3686 -5.3678 -4.9233 -4.9214 -1.6128 -1.6127 4.5362 4.5402 6.0868 6.2028 6.2323 6.3574 8.6675 8.6684 9.8300 9.8404 9.9715 9.9884 10.1845 10.1886 k = 0.0780 0.1351 0.5258 ( 9116 PWs) bands (ev): -38.8510 -38.8510 -20.3347 -20.3347 -7.1137 -7.1133 -5.3704 -5.3698 -4.9150 -4.9135 -1.5978 -1.5978 4.4932 4.4963 6.1456 6.2448 6.2865 6.3932 8.7550 8.7550 9.7888 9.7985 9.9187 9.9355 10.0864 10.0930 k = 0.0709 0.1228 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3355 -20.3355 -7.1132 -7.1129 -5.3721 -5.3717 -4.9071 -4.9060 -1.5839 -1.5839 4.4530 4.4553 6.2019 6.2812 6.3436 6.4292 8.8449 8.8456 9.7480 9.7572 9.8700 9.8869 9.9936 10.0030 k = 0.0638 0.1106 0.5258 ( 9108 PWs) bands (ev): -38.8510 -38.8510 -20.3362 -20.3362 -7.1127 -7.1125 -5.3737 -5.3733 -4.8998 -4.8989 -1.5712 -1.5711 4.4159 4.4176 6.2550 6.3158 6.3991 6.4649 8.9377 8.9389 9.7082 9.7171 9.8250 9.8425 9.9071 9.9196 k = 0.0567 0.0983 0.5258 ( 9112 PWs) bands (ev): -38.8510 -38.8510 -20.3368 -20.3368 -7.1123 -7.1122 -5.3751 -5.3748 -4.8930 -4.8924 -1.5595 -1.5595 4.3821 4.3833 6.3043 6.3490 6.4511 6.4997 9.0326 9.0343 9.6699 9.6785 9.7822 9.8014 9.8286 9.8451 k = 0.0496 0.0860 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3374 -20.3374 -7.1120 -7.1119 -5.3763 -5.3761 -4.8870 -4.8866 -1.5492 -1.5491 4.3517 4.3525 6.3493 6.3805 6.4990 6.5330 9.1290 9.1309 9.6337 9.6421 9.7375 9.7497 9.7727 9.7845 k = 0.0426 0.0737 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3379 -20.3379 -7.1118 -7.1117 -5.3773 -5.3772 -4.8816 -4.8814 -1.5401 -1.5400 4.3251 4.3256 6.3895 6.4099 6.5420 6.5642 9.2254 9.2275 9.6002 9.6084 9.6869 9.6877 9.7405 9.7426 k = 0.0355 0.0614 0.5258 ( 9120 PWs) bands (ev): -38.8510 -38.8510 -20.3383 -20.3383 -7.1115 -7.1115 -5.3782 -5.3781 -4.8770 -4.8768 -1.5323 -1.5323 4.3022 4.3025 6.4242 6.4364 6.5793 6.5926 9.3198 9.3220 9.5699 9.5777 9.6338 9.6373 9.7138 9.7148 k = 0.0284 0.0491 0.5258 ( 9104 PWs) bands (ev): -38.8510 -38.8510 -20.3386 -20.3386 -7.1114 -7.1114 -5.3789 -5.3789 -4.8732 -4.8731 -1.5259 -1.5259 4.2834 4.2835 6.4530 6.4594 6.6104 6.6175 9.4085 9.4106 9.5435 9.5502 9.5916 9.5962 9.6930 9.6948 k = 0.0213 0.0369 0.5258 ( 9092 PWs) bands (ev): -38.8510 -38.8510 -20.3389 -20.3389 -7.1113 -7.1113 -5.3795 -5.3795 -4.8702 -4.8701 -1.5208 -1.5208 4.2686 4.2686 6.4756 6.4784 6.6349 6.6380 9.4808 9.4834 9.5210 9.5263 9.5676 9.5710 9.6797 9.6813 k = 0.0142 0.0246 0.5258 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3391 -20.3391 -7.1112 -7.1112 -5.3799 -5.3799 -4.8680 -4.8680 -1.5172 -1.5172 4.2579 4.2579 6.4917 6.4926 6.6525 6.6534 9.5014 9.5019 9.5123 9.5133 9.5822 9.5833 9.6762 9.6771 k = 0.0071 0.0123 0.5258 ( 9076 PWs) bands (ev): -38.8510 -38.8510 -20.3392 -20.3392 -7.1111 -7.1111 -5.3802 -5.3802 -4.8667 -4.8667 -1.5151 -1.5151 4.2515 4.2515 6.5013 6.5014 6.6630 6.6631 9.4901 9.4901 9.5084 9.5085 9.6076 9.6078 9.6847 9.6849 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -38.8510 -38.8510 -20.3393 -20.3393 -7.1111 -7.1111 -5.3802 -5.3802 -4.8662 -4.8662 -1.5143 -1.5143 4.2494 4.2494 6.5045 6.5045 6.6664 6.6664 9.4857 9.4857 9.5059 9.5059 9.6146 9.6146 9.6919 9.6919 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3125 -20.3125 -7.1447 -7.1447 -5.3216 -5.3216 -5.0746 -5.0746 -2.0382 -2.0382 5.2445 5.2445 5.4123 5.4123 5.5501 5.5501 8.0576 8.0576 10.4791 10.4791 12.5590 12.5590 13.2540 13.2540 k = 0.5000 0.2887 0.5116 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3126 -20.3126 -7.1456 -7.1436 -5.3252 -5.3177 -5.0759 -5.0735 -2.0405 -2.0348 5.2306 5.2431 5.4068 5.4199 5.5533 5.5638 8.0554 8.0608 10.4735 10.4760 12.5527 12.5591 13.2432 13.2532 k = 0.5000 0.2887 0.4974 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3127 -20.3127 -7.1463 -7.1423 -5.3285 -5.3134 -5.0774 -5.0725 -2.0418 -2.0304 5.2049 5.2267 5.4070 5.4268 5.5731 5.5908 8.0542 8.0651 10.4592 10.4642 12.5403 12.5529 13.2207 13.2406 k = 0.5000 0.2887 0.4832 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3129 -20.3129 -7.1468 -7.1408 -5.3313 -5.3089 -5.0790 -5.0716 -2.0419 -2.0250 5.1716 5.1999 5.4126 5.4335 5.6046 5.6267 8.0542 8.0705 10.4367 10.4439 12.5218 12.5406 13.1864 13.2153 k = 0.5000 0.2887 0.4690 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3133 -20.3133 -7.1470 -7.1392 -5.3338 -5.3042 -5.0806 -5.0709 -2.0410 -2.0187 5.1339 5.1671 5.4222 5.4415 5.6429 5.6680 8.0552 8.0771 10.4066 10.4157 12.4977 12.5224 13.1417 13.1769 k = 0.5000 0.2887 0.4547 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3137 -20.3136 -7.1471 -7.1374 -5.3359 -5.2993 -5.0823 -5.0703 -2.0391 -2.0114 5.0938 5.1314 5.4350 5.4518 5.6851 5.7126 8.0575 8.0848 10.3698 10.3802 12.4681 12.4985 13.0886 13.1272 k = 0.5000 0.2887 0.4405 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3141 -20.3141 -7.1470 -7.1355 -5.3377 -5.2944 -5.0838 -5.0697 -2.0362 -2.0033 5.0527 5.0946 5.4503 5.4645 5.7293 5.7588 8.0609 8.0937 10.3271 10.3384 12.4336 12.4692 13.0299 13.0700 k = 0.5000 0.2887 0.4263 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3147 -20.3147 -7.1467 -7.1334 -5.3392 -5.2895 -5.0852 -5.0690 -2.0324 -1.9944 5.0113 5.0577 5.4680 5.4798 5.7744 5.8058 8.0655 8.1038 10.2796 10.2912 12.3946 12.4349 12.9677 13.0088 k = 0.5000 0.2887 0.4121 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3153 -20.3153 -7.1462 -7.1313 -5.3403 -5.2848 -5.0861 -5.0682 -2.0276 -1.9849 4.9703 5.0211 5.4880 5.4976 5.8197 5.8527 8.0714 8.1151 10.2284 10.2398 12.3515 12.3960 12.9039 12.9463 k = 0.5000 0.2887 0.3979 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3160 -20.3160 -7.1455 -7.1292 -5.3413 -5.2805 -5.0866 -5.0672 -2.0220 -1.9748 4.9300 4.9852 5.5101 5.5177 5.8647 5.8989 8.0785 8.1276 10.1749 10.1854 12.3050 12.3530 12.8398 12.8839 k = 0.5000 0.2887 0.3837 ( 9070 PWs) bands (ev): -38.8509 -38.8509 -20.3168 -20.3168 -7.1447 -7.1270 -5.3420 -5.2767 -5.0863 -5.0660 -2.0157 -1.9642 4.8907 4.9503 5.5344 5.5401 5.9090 5.9440 8.0868 8.1411 10.1202 10.1294 12.2555 12.3062 12.7765 12.8226 k = 0.5000 0.2887 0.3695 ( 9070 PWs) bands (ev): -38.8509 -38.8509 -20.3176 -20.3176 -7.1438 -7.1249 -5.3427 -5.2735 -5.0852 -5.0643 -2.0086 -1.9532 4.8524 4.9164 5.5606 5.5645 5.9523 5.9875 8.0961 8.1553 10.0658 10.0730 12.2036 12.2563 12.7144 12.7630 k = 0.5000 0.2887 0.3553 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3185 -20.3185 -7.1428 -7.1227 -5.3432 -5.2712 -5.0831 -5.0622 -2.0010 -1.9420 4.8154 4.8836 5.5886 5.5910 5.9944 6.0292 8.1062 8.1701 10.0130 10.0178 12.1497 12.2037 12.6540 12.7053 k = 0.5000 0.2887 0.3411 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3194 -20.3194 -7.1416 -7.1206 -5.3437 -5.2698 -5.0799 -5.0596 -1.9928 -1.9306 4.7797 4.8519 5.6184 5.6192 6.0349 6.0689 8.1166 8.1848 9.9632 9.9651 12.0944 12.1490 12.5955 12.6496 k = 0.5000 0.2887 0.3268 ( 9098 PWs) bands (ev): -38.8509 -38.8509 -20.3203 -20.3203 -7.1404 -7.1186 -5.3442 -5.2694 -5.0754 -5.0565 -1.9841 -1.9191 4.7453 4.8213 5.6491 5.6497 6.0739 6.1064 8.1269 8.1989 9.9165 9.9177 12.0381 12.0926 12.5390 12.5960 k = 0.5000 0.2887 0.3126 ( 9094 PWs) bands (ev): -38.8509 -38.8509 -20.3213 -20.3213 -7.1391 -7.1167 -5.3448 -5.2700 -5.0698 -5.0526 -1.9751 -1.9077 4.7123 4.7918 5.6805 5.6824 6.1112 6.1416 8.1365 8.2116 9.8736 9.8781 11.9812 12.0351 12.4846 12.5444 k = 0.5000 0.2887 0.2984 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3224 -20.3223 -7.1378 -7.1150 -5.3454 -5.2715 -5.0630 -5.0482 -1.9658 -1.8964 4.6808 4.7634 5.7132 5.7164 6.1469 6.1745 8.1447 8.2221 9.8377 9.8457 11.9240 11.9768 12.4323 12.4949 k = 0.5000 0.2887 0.2842 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3234 -20.3234 -7.1365 -7.1133 -5.3462 -5.2740 -5.0551 -5.0430 -1.9563 -1.8854 4.6506 4.7359 5.7469 5.7514 6.1808 6.2052 8.1506 8.2295 9.8105 9.8218 11.8670 11.9183 12.3820 12.4472 k = 0.5000 0.2887 0.2700 ( 9104 PWs) bands (ev): -38.8509 -38.8509 -20.3244 -20.3244 -7.1351 -7.1118 -5.3471 -5.2772 -5.0464 -5.0371 -1.9466 -1.8747 4.6219 4.7093 5.7815 5.7872 6.2132 6.2339 8.1535 8.2328 9.7933 9.8077 11.8103 11.8598 12.3336 12.4013 k = 0.5000 0.2887 0.2558 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3255 -20.3255 -7.1337 -7.1105 -5.3481 -5.2811 -5.0369 -5.0306 -1.9369 -1.8644 4.5946 4.6836 5.8168 5.8235 6.2440 6.2608 8.1527 8.2313 9.7872 9.8042 11.7543 11.8018 12.2872 12.3571 k = 0.5000 0.2887 0.2416 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3265 -20.3265 -7.1323 -7.1093 -5.3493 -5.2855 -5.0269 -5.0234 -1.9272 -1.8547 4.5688 4.6587 5.8524 5.8603 6.2735 6.2861 8.1477 8.2245 9.7929 9.8120 11.6993 11.7445 12.2427 12.3144 k = 0.5000 0.2887 0.2274 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3276 -20.3276 -7.1309 -7.1083 -5.3506 -5.2903 -5.0164 -5.0157 -1.9175 -1.8455 4.5444 4.6346 5.8883 5.8971 6.3018 6.3100 8.1382 8.2122 9.8108 9.8315 11.6455 11.6883 12.1999 12.2728 k = 0.5000 0.2887 0.2132 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3286 -20.3286 -7.1296 -7.1075 -5.3520 -5.2954 -5.0076 -5.0057 -1.9080 -1.8370 4.5214 4.6112 5.9241 5.9337 6.3289 6.3329 8.1243 8.1945 9.8407 9.8627 11.5933 11.6335 12.1590 12.2323 k = 0.5000 0.2887 0.1989 ( 9114 PWs) bands (ev): -38.8509 -38.8509 -20.3296 -20.3296 -7.1282 -7.1069 -5.3534 -5.3006 -4.9990 -4.9950 -1.8986 -1.8292 4.5000 4.5886 5.9595 5.9698 6.3549 6.3550 8.1063 8.1719 9.8822 9.9051 11.5427 11.5804 12.1198 12.1926 k = 0.5000 0.2887 0.1847 ( 9112 PWs) bands (ev): -38.8509 -38.8509 -20.3305 -20.3305 -7.1269 -7.1065 -5.3548 -5.3060 -4.9902 -4.9843 -1.8894 -1.8222 4.4800 4.5666 5.9943 6.0052 6.3763 6.3803 8.0847 8.1451 9.9346 9.9581 11.4942 11.5291 12.0823 12.1536 k = 0.5000 0.2887 0.1705 ( 9118 PWs) bands (ev): -38.8509 -38.8509 -20.3314 -20.3314 -7.1256 -7.1062 -5.3562 -5.3113 -4.9813 -4.9739 -1.8805 -1.8159 4.4616 4.5454 6.0283 6.0395 6.3973 6.4046 8.0601 8.1151 9.9968 10.0208 11.4480 11.4801 12.0467 12.1156 k = 0.5000 0.2887 0.1563 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3323 -20.3323 -7.1244 -7.1061 -5.3576 -5.3165 -4.9723 -4.9638 -1.8718 -1.8105 4.4449 4.5250 6.0611 6.0725 6.4179 6.4281 8.0333 8.0827 10.0678 10.0923 11.4042 11.4336 12.0128 12.0788 k = 0.5000 0.2887 0.1421 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3331 -20.3331 -7.1231 -7.1061 -5.3588 -5.3217 -4.9635 -4.9543 -1.8635 -1.8059 4.4297 4.5055 6.0925 6.1038 6.4381 6.4507 8.0052 8.0489 10.1465 10.1715 11.3633 11.3898 11.9809 12.0434 k = 0.5000 0.2887 0.1279 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3339 -20.3339 -7.1219 -7.1063 -5.3599 -5.3266 -4.9549 -4.9453 -1.8556 -1.8021 4.4163 4.4869 6.1221 6.1331 6.4580 6.4721 7.9765 8.0148 10.2315 10.2571 11.3254 11.3491 11.9509 12.0097 k = 0.5000 0.2887 0.1137 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3346 -20.3346 -7.1208 -7.1066 -5.3608 -5.3313 -4.9467 -4.9372 -1.8480 -1.7992 4.4046 4.4693 6.1497 6.1602 6.4774 6.4924 7.9481 7.9811 10.3218 10.3481 11.2907 11.3117 11.9228 11.9781 k = 0.5000 0.2887 0.0995 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3352 -20.3352 -7.1196 -7.1070 -5.3614 -5.3358 -4.9390 -4.9298 -1.8408 -1.7971 4.3947 4.4529 6.1751 6.1848 6.4960 6.5111 7.9208 7.9488 10.4161 10.4431 11.2597 11.2778 11.8967 11.9488 k = 0.5000 0.2887 0.0853 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3357 -20.3357 -7.1185 -7.1075 -5.3618 -5.3400 -4.9319 -4.9234 -1.8341 -1.7958 4.3866 4.4377 6.1978 6.2066 6.5136 6.5281 7.8954 7.9186 10.5127 10.5403 11.2324 11.2477 11.8720 11.9219 k = 0.5000 0.2887 0.0711 ( 9092 PWs) bands (ev): -38.8509 -38.8509 -20.3362 -20.3362 -7.1174 -7.1081 -5.3620 -5.3438 -4.9255 -4.9180 -1.8277 -1.7953 4.3805 4.4239 6.2178 6.2254 6.5297 6.5430 7.8726 7.8913 10.6100 10.6379 11.2091 11.2216 11.8476 11.8973 k = 0.5000 0.2887 0.0568 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3366 -20.3366 -7.1163 -7.1088 -5.3618 -5.3473 -4.9200 -4.9137 -1.8219 -1.7956 4.3763 4.4116 6.2346 6.2409 6.5441 6.5555 7.8530 7.8676 10.7053 10.7327 11.1900 11.1997 11.8200 11.8735 k = 0.5000 0.2887 0.0426 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3369 -20.3369 -7.1152 -7.1096 -5.3613 -5.3504 -4.9154 -4.9105 -1.8166 -1.7966 4.3740 4.4008 6.2481 6.2530 6.5562 6.5652 7.8374 7.8481 10.7949 10.8203 11.1753 11.1823 11.7832 11.8420 k = 0.5000 0.2887 0.0284 ( 9098 PWs) bands (ev): -38.8509 -38.8509 -20.3371 -20.3371 -7.1142 -7.1104 -5.3604 -5.3532 -4.9118 -4.9084 -1.8118 -1.7984 4.3737 4.3918 6.2582 6.2615 6.5656 6.5719 7.8263 7.8333 10.8729 10.8936 11.1651 11.1695 11.7387 11.7860 k = 0.5000 0.2887 0.0142 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1132 -7.1113 -5.3591 -5.3555 -4.9092 -4.9075 -1.8075 -1.8008 4.3754 4.3844 6.2646 6.2663 6.5721 6.5753 7.8201 7.8236 10.9303 10.9424 11.1594 11.1614 11.7049 11.7301 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3373 -20.3373 -7.1122 -7.1122 -5.3575 -5.3575 -4.9078 -4.9078 -1.8038 -1.8038 4.3790 4.3790 6.2673 6.2673 6.5754 6.5754 7.8192 7.8192 10.9558 10.9558 11.1581 11.1581 11.7000 11.7000 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3338 -20.3337 -7.1596 -7.0817 -5.4992 -5.2509 -5.0110 -4.9327 -1.7738 -1.6010 4.4965 4.5901 5.4778 5.5433 6.6216 6.6348 9.3231 9.3343 9.3572 9.4238 10.2826 10.3078 10.4852 10.5421 k = 0.3333 0.5774 0.0142 ( 9096 PWs) bands (ev): -38.8509 -38.8509 -20.3337 -20.3337 -7.1596 -7.0818 -5.4987 -5.2508 -5.0115 -4.9333 -1.7744 -1.6018 4.4989 4.5925 5.4762 5.5412 6.6189 6.6324 9.2610 9.2721 9.4347 9.4785 10.2850 10.3102 10.4909 10.5479 k = 0.3333 0.5774 0.0284 ( 9090 PWs) bands (ev): -38.8509 -38.8509 -20.3336 -20.3336 -7.1594 -7.0820 -5.4973 -5.2503 -5.0131 -4.9352 -1.7761 -1.6043 4.5060 4.5996 5.4713 5.5349 6.6109 6.6252 9.1817 9.1940 9.5265 9.5679 10.2923 10.3176 10.5079 10.5653 k = 0.3333 0.5774 0.0426 ( 9102 PWs) bands (ev): -38.8509 -38.8509 -20.3334 -20.3333 -7.1591 -7.0824 -5.4949 -5.2495 -5.0158 -4.9384 -1.7789 -1.6084 4.5178 4.6114 5.4631 5.5246 6.5978 6.6134 9.1066 9.1159 9.6226 9.6648 10.3045 10.3298 10.5360 10.5941 k = 0.3333 0.5774 0.0568 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3331 -20.3330 -7.1588 -7.0830 -5.4915 -5.2484 -5.0196 -4.9428 -1.7828 -1.6141 4.5342 4.6279 5.4518 5.5103 6.5798 6.5974 9.0358 9.0407 9.7225 9.7660 10.3216 10.3470 10.5748 10.6337 k = 0.3333 0.5774 0.0711 ( 9108 PWs) bands (ev): -38.8509 -38.8509 -20.3327 -20.3327 -7.1583 -7.0837 -5.4872 -5.2470 -5.0243 -4.9483 -1.7878 -1.6214 4.5551 4.6488 5.4375 5.4922 6.5574 6.5774 8.9692 8.9695 9.8260 9.8707 10.3435 10.3692 10.6238 10.6838 k = 0.3333 0.5774 0.0853 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3322 -20.3322 -7.1578 -7.0846 -5.4820 -5.2453 -5.0300 -4.9550 -1.7939 -1.6302 4.5804 4.6741 5.4203 5.4705 6.5310 6.5539 8.9015 8.9075 9.9328 9.9785 10.3703 10.3963 10.6825 10.7437 k = 0.3333 0.5774 0.0995 ( 9099 PWs) bands (ev): -38.8509 -38.8509 -20.3317 -20.3316 -7.1572 -7.0856 -5.4758 -5.2433 -5.0365 -4.9627 -1.8009 -1.6405 4.6100 4.7036 5.4004 5.4453 6.5012 6.5273 8.8379 8.8499 10.0428 10.0890 10.4020 10.4285 10.7502 10.8126 k = 0.3333 0.5774 0.1137 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3310 -20.3310 -7.1566 -7.0868 -5.4689 -5.2411 -5.0439 -4.9714 -1.8090 -1.6522 4.6435 4.7371 5.3780 5.4171 6.4685 6.4983 8.7781 8.7965 10.1557 10.2016 10.4385 10.4660 10.8261 10.8898 k = 0.3333 0.5774 0.1279 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3304 -20.3303 -7.1559 -7.0882 -5.4611 -5.2386 -5.0519 -4.9809 -1.8179 -1.6653 4.6809 4.7743 5.3533 5.3860 6.4334 6.4672 8.7224 8.7473 10.2713 10.3157 10.4799 10.5092 10.9093 10.9743 k = 0.3333 0.5774 0.1421 ( 9081 PWs) bands (ev): -38.8509 -38.8509 -20.3296 -20.3296 -7.1552 -7.0897 -5.4525 -5.2358 -5.0606 -4.9913 -1.8277 -1.6797 4.7219 4.8150 5.3266 5.3524 6.3965 6.4346 8.6705 8.7021 10.3893 10.4295 10.5259 10.5598 10.9991 11.0652 k = 0.3333 0.5774 0.1563 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3288 -20.3288 -7.1544 -7.0914 -5.4432 -5.2329 -5.0699 -5.0024 -1.8383 -1.6952 4.7663 4.8588 5.2983 5.3165 6.3583 6.4010 8.6224 8.6607 10.5096 10.5369 10.5767 10.6232 11.0945 11.1614 k = 0.3333 0.5774 0.1705 ( 9099 PWs) bands (ev): -38.8509 -38.8509 -20.3279 -20.3279 -7.1537 -7.0932 -5.4332 -5.2298 -5.0795 -5.0140 -1.8495 -1.7119 4.8137 4.9053 5.2688 5.2788 6.3192 6.3667 8.5780 8.6230 10.6247 10.6319 10.6320 10.7127 11.1942 11.2616 k = 0.3333 0.5774 0.1847 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3270 -20.3270 -7.1530 -7.0951 -5.4225 -5.2264 -5.0896 -5.0262 -1.8615 -1.7296 4.8639 4.9536 5.2389 5.2396 6.2797 6.3322 8.5371 8.5887 10.6917 10.6955 10.7560 10.8251 11.2969 11.3637 k = 0.3333 0.5774 0.1989 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3261 -20.3261 -7.1523 -7.0972 -5.4113 -5.2230 -5.0998 -5.0387 -1.8740 -1.7482 4.9165 5.0023 5.1992 5.2100 6.2402 6.2977 8.4996 8.5577 10.7558 10.7633 10.8815 10.9462 11.4006 11.4646 k = 0.3333 0.5774 0.2132 ( 9099 PWs) bands (ev): -38.8509 -38.8509 -20.3251 -20.3251 -7.1517 -7.0993 -5.3996 -5.2194 -5.1103 -5.0515 -1.8870 -1.7676 4.9712 5.0471 5.1580 5.1863 6.2010 6.2638 8.4653 8.5298 10.8238 10.8326 11.0085 11.0709 11.5018 11.5581 k = 0.3333 0.5774 0.2274 ( 9099 PWs) bands (ev): -38.8509 -38.8509 -20.3241 -20.3241 -7.1511 -7.1016 -5.3875 -5.2157 -5.1208 -5.0645 -1.9003 -1.7877 5.0277 5.0737 5.1162 5.1819 6.1624 6.2305 8.4340 8.5047 10.8955 10.9047 11.1365 11.1976 11.5933 11.6306 k = 0.3333 0.5774 0.2416 ( 9090 PWs) bands (ev): -38.8509 -38.8509 -20.3231 -20.3231 -7.1505 -7.1040 -5.3750 -5.2119 -5.1312 -5.0775 -1.9140 -1.8083 5.0665 5.0743 5.0857 5.2126 6.1247 6.1981 8.4057 8.4823 10.9705 10.9795 11.2654 11.3257 11.6589 11.6591 k = 0.3333 0.5774 0.2558 ( 9069 PWs) bands (ev): -38.8509 -38.8509 -20.3220 -20.3220 -7.1501 -7.1065 -5.3622 -5.2081 -5.1416 -5.0906 -1.9279 -1.8292 5.0325 5.0411 5.1446 5.2626 6.0881 6.1669 8.3800 8.4622 11.0481 11.0566 11.3949 11.4546 11.6361 11.6759 k = 0.3333 0.5774 0.2700 ( 9078 PWs) bands (ev): -38.8509 -38.8509 -20.3210 -20.3210 -7.1497 -7.1090 -5.3492 -5.2042 -5.1517 -5.1035 -1.9418 -1.8504 4.9911 5.0103 5.2042 5.3187 6.0528 6.1370 8.3568 8.4445 11.1275 11.1355 11.5247 11.5833 11.5842 11.6437 k = 0.3333 0.5774 0.2842 ( 9078 PWs) bands (ev): -38.8509 -38.8509 -20.3199 -20.3199 -7.1494 -7.1115 -5.3361 -5.2004 -5.1616 -5.1161 -1.9558 -1.8717 4.9504 4.9781 5.2640 5.3771 6.0190 6.1085 8.3360 8.4287 11.2072 11.2150 11.5194 11.5842 11.6568 11.7142 k = 0.3333 0.5774 0.2984 ( 9060 PWs) bands (ev): -38.8509 -38.8509 -20.3189 -20.3189 -7.1492 -7.1141 -5.3230 -5.1965 -5.1711 -5.1285 -1.9697 -1.8930 4.9107 4.9457 5.3236 5.4362 5.9869 6.0815 8.3174 8.4149 11.2846 11.2938 11.4541 11.5181 11.7866 11.8444 k = 0.3333 0.5774 0.3126 ( 9054 PWs) bands (ev): -38.8508 -38.8508 -20.3179 -20.3179 -7.1491 -7.1167 -5.3100 -5.1928 -5.1803 -5.1405 -1.9834 -1.9140 4.8722 4.9138 5.3826 5.4953 5.9565 6.0561 8.3008 8.4027 11.3427 11.3700 11.4059 11.4496 11.9170 11.9746 k = 0.3333 0.5774 0.3268 ( 9066 PWs) bands (ev): -38.8509 -38.8508 -20.3169 -20.3169 -7.1491 -7.1193 -5.2972 -5.1891 -5.1890 -5.1520 -1.9968 -1.9347 4.8352 4.8827 5.4405 5.5536 5.9279 6.0324 8.2861 8.3921 11.3078 11.3821 11.4411 11.4477 12.0473 12.1045 k = 0.3333 0.5774 0.3411 ( 9075 PWs) bands (ev): -38.8509 -38.8509 -20.3160 -20.3160 -7.1491 -7.1219 -5.2847 -5.1972 -5.1856 -5.1630 -2.0098 -1.9548 4.7998 4.8528 5.4969 5.6107 5.9013 6.0104 8.2731 8.3829 11.2488 11.3173 11.5041 11.5085 12.1771 12.2339 k = 0.3333 0.5774 0.3553 ( 9081 PWs) bands (ev): -38.8509 -38.8508 -20.3151 -20.3151 -7.1492 -7.1244 -5.2725 -5.2048 -5.1822 -5.1734 -2.0223 -1.9743 4.7663 4.8243 5.5514 5.6660 5.8767 5.9900 8.2617 8.3749 11.1910 11.2560 11.5559 11.5599 12.3064 12.3623 k = 0.3333 0.5774 0.3695 ( 9084 PWs) bands (ev): -38.8509 -38.8508 -20.3142 -20.3142 -7.1494 -7.1268 -5.2609 -5.2120 -5.1832 -5.1789 -2.0342 -1.9929 4.7348 4.7974 5.6033 5.7191 5.8542 5.9714 8.2517 8.3680 11.1366 11.1985 11.5937 11.5976 12.4350 12.4894 k = 0.3333 0.5774 0.3837 ( 9075 PWs) bands (ev): -38.8508 -38.8508 -20.3134 -20.3134 -7.1496 -7.1291 -5.2498 -5.2185 -5.1923 -5.1759 -2.0454 -2.0104 4.7055 4.7723 5.6521 5.7694 5.8342 5.9546 8.2430 8.3621 11.0861 11.1454 11.6165 11.6200 12.5625 12.6144 k = 0.3333 0.5774 0.3979 ( 9087 PWs) bands (ev): -38.8508 -38.8508 -20.3126 -20.3126 -7.1498 -7.1312 -5.2394 -5.2244 -5.2006 -5.1731 -2.0558 -2.0269 4.6786 4.7492 5.6967 5.8166 5.8171 5.9394 8.2355 8.3571 11.0399 11.0967 11.6250 11.6280 12.6889 12.7365 k = 0.3333 0.5774 0.4121 ( 9093 PWs) bands (ev): -38.8508 -38.8508 -20.3119 -20.3119 -7.1501 -7.1332 -5.2299 -5.2298 -5.2081 -5.1705 -2.0654 -2.0420 4.6541 4.7281 5.7348 5.8050 5.8602 5.9259 8.2291 8.3529 10.9981 11.0528 11.6218 11.6243 12.8139 12.8552 k = 0.3333 0.5774 0.4263 ( 9099 PWs) bands (ev): -38.8508 -38.8508 -20.3113 -20.3113 -7.1504 -7.1350 -5.2345 -5.2212 -5.2149 -5.1681 -2.0741 -2.0557 4.6323 4.7093 5.7569 5.8069 5.8998 5.9141 8.2237 8.3494 10.9610 11.0138 11.6105 11.6125 12.9372 12.9717 k = 0.3333 0.5774 0.4405 ( 9099 PWs) bands (ev): -38.8508 -38.8508 -20.3108 -20.3108 -7.1507 -7.1367 -5.2385 -5.2208 -5.2134 -5.1661 -2.0817 -2.0679 4.6132 4.6927 5.7567 5.8287 5.9039 5.9350 8.2192 8.3465 10.9286 10.9797 11.5944 11.5962 13.0582 13.0883 k = 0.3333 0.5774 0.4547 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3103 -20.3103 -7.1509 -7.1381 -5.2420 -5.2258 -5.2068 -5.1643 -2.0883 -2.0784 4.5968 4.6786 5.7495 5.8550 5.8953 5.9655 8.2155 8.3442 10.9011 10.9507 11.5767 11.5783 13.1762 13.2060 k = 0.3333 0.5774 0.4690 ( 9114 PWs) bands (ev): -38.8508 -38.8508 -20.3099 -20.3099 -7.1511 -7.1392 -5.2448 -5.2299 -5.2012 -5.1628 -2.0938 -2.0871 4.5834 4.6669 5.7421 5.8784 5.8883 5.9908 8.2126 8.3424 10.8785 10.9269 11.5594 11.5610 13.2891 13.3244 k = 0.3333 0.5774 0.4832 ( 9102 PWs) bands (ev): -38.8508 -38.8508 -20.3096 -20.3096 -7.1513 -7.1402 -5.2470 -5.2331 -5.1968 -5.1616 -2.0981 -2.0939 4.5728 4.6578 5.7359 5.8829 5.8973 6.0109 8.2104 8.3410 10.8608 10.9083 11.5445 11.5460 13.3825 13.4238 k = 0.3333 0.5774 0.4974 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3094 -20.3094 -7.1515 -7.1408 -5.2485 -5.2355 -5.1936 -5.1608 -2.1012 -2.0989 4.5653 4.6512 5.7314 5.8791 5.9111 6.0254 8.2089 8.3401 10.8482 10.8950 11.5330 11.5346 13.4222 13.5117 k = 0.3333 0.5774 0.5116 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1515 -7.1412 -5.2495 -5.2369 -5.1917 -5.1603 -2.1030 -2.1019 4.5607 4.6472 5.7286 5.8768 5.9195 6.0341 8.2080 8.3395 10.8406 10.8870 11.5258 11.5275 13.4401 13.5534 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -38.8508 -38.8508 -20.3092 -20.3092 -7.1516 -7.1414 -5.2498 -5.2373 -5.1911 -5.1601 -2.1037 -2.1029 4.5592 4.6459 5.7277 5.8760 5.9223 6.0370 8.2077 8.3393 10.8380 10.8843 11.5233 11.5250 13.4458 13.5603 Writing output data file BaLiAs.save init_run : 3.22s CPU 14.00s WALL ( 1 calls) electrons : 435.94s CPU 441.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.22s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 435.91s CPU 441.57s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.79s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.09s CPU 0.55s WALL ( 1 calls) newd : 0.50s CPU 0.60s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.14s WALL ( 344 calls) cegterg : 393.46s CPU 395.79s WALL ( 668 calls) Called by sum_band: Called by *egterg: h_psi : 290.47s CPU 296.28s WALL ( 11213 calls) s_psi : 10.23s CPU 10.70s WALL ( 11213 calls) g_psi : 0.82s CPU 0.92s WALL ( 10201 calls) cdiaghg : 53.69s CPU 51.64s WALL ( 10545 calls) cegterg:over : 25.60s CPU 23.30s WALL ( 10201 calls) cegterg:upda : 7.04s CPU 10.13s WALL ( 10201 calls) cegterg:last : 6.29s CPU 7.12s WALL ( 2021 calls) Called by h_psi: h_psi:vloc : 267.14s CPU 272.01s WALL ( 11213 calls) h_psi:vnl : 23.01s CPU 23.49s WALL ( 11213 calls) add_vuspsi : 6.24s CPU 8.60s WALL ( 11213 calls) General routines calbec : 16.74s CPU 14.79s WALL ( 11213 calls) fft : 0.22s CPU 1.25s WALL ( 15 calls) fftw : 254.88s CPU 257.35s WALL ( 609160 calls) davcio : 0.06s CPU 2.54s WALL ( 688 calls) Parallel routines fft_scatter : 138.02s CPU 136.66s WALL ( 609175 calls) PWSCF : 8m 8.75s CPU 10m 2.57s WALL This run was terminated on: 21:24:42 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=