Program PWSCF v.5.1.1 starts on 7Oct2015 at 19:29:19 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: ./BaLiP.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 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 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 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 0.25 Mb ( 199, 83) 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 0.07 Mb ( 83, 2, 26) The potential is recalculated from file : ./BaLiP.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 44.1 secs Computing kpt #: 2 total cpu time spent up to now is 45.4 secs Computing kpt #: 3 total cpu time spent up to now is 46.5 secs Computing kpt #: 4 total cpu time spent up to now is 47.6 secs Computing kpt #: 5 total cpu time spent up to now is 48.6 secs Computing kpt #: 6 total cpu time spent up to now is 49.8 secs Computing kpt #: 7 total cpu time spent up to now is 51.0 secs Computing kpt #: 8 total cpu time spent up to now is 55.7 secs Computing kpt #: 9 total cpu time spent up to now is 57.1 secs Computing kpt #: 10 total cpu time spent up to now is 58.3 secs Computing kpt #: 11 total cpu time spent up to now is 59.7 secs Computing kpt #: 12 total cpu time spent up to now is 60.9 secs Computing kpt #: 13 total cpu time spent up to now is 62.2 secs Computing kpt #: 14 total cpu time spent up to now is 63.3 secs Computing kpt #: 15 total cpu time spent up to now is 64.7 secs Computing kpt #: 16 total cpu time spent up to now is 65.9 secs Computing kpt #: 17 total cpu time spent up to now is 67.1 secs Computing kpt #: 18 total cpu time spent up to now is 68.2 secs Computing kpt #: 19 total cpu time spent up to now is 69.4 secs Computing kpt #: 20 total cpu time spent up to now is 70.8 secs Computing kpt #: 21 total cpu time spent up to now is 72.2 secs Computing kpt #: 22 total cpu time spent up to now is 73.6 secs Computing kpt #: 23 total cpu time spent up to now is 74.8 secs Computing kpt #: 24 total cpu time spent up to now is 76.0 secs Computing kpt #: 25 total cpu time spent up to now is 77.7 secs Computing kpt #: 26 total cpu time spent up to now is 79.8 secs Computing kpt #: 27 total cpu time spent up to now is 81.5 secs Computing kpt #: 28 total cpu time spent up to now is 82.7 secs Computing kpt #: 29 total cpu time spent up to now is 84.3 secs Computing kpt #: 30 total cpu time spent up to now is 87.6 secs Computing kpt #: 31 total cpu time spent up to now is 89.9 secs Computing kpt #: 32 total cpu time spent up to now is 91.2 secs Computing kpt #: 33 total cpu time spent up to now is 92.7 secs Computing kpt #: 34 total cpu time spent up to now is 94.1 secs Computing kpt #: 35 total cpu time spent up to now is 95.7 secs Computing kpt #: 36 total cpu time spent up to now is 97.0 secs Computing kpt #: 37 total cpu time spent up to now is 98.2 secs Computing kpt #: 38 total cpu time spent up to now is 99.5 secs Computing kpt #: 39 total cpu time spent up to now is 100.8 secs Computing kpt #: 40 total cpu time spent up to now is 102.2 secs Computing kpt #: 41 total cpu time spent up to now is 103.5 secs Computing kpt #: 42 total cpu time spent up to now is 104.8 secs Computing kpt #: 43 total cpu time spent up to now is 106.0 secs Computing kpt #: 44 total cpu time spent up to now is 107.2 secs Computing kpt #: 45 total cpu time spent up to now is 108.5 secs Computing kpt #: 46 total cpu time spent up to now is 109.6 secs Computing kpt #: 47 total cpu time spent up to now is 111.3 secs Computing kpt #: 48 total cpu time spent up to now is 114.4 secs Computing kpt #: 49 total cpu time spent up to now is 116.1 secs Computing kpt #: 50 total cpu time spent up to now is 117.3 secs Computing kpt #: 51 total cpu time spent up to now is 118.5 secs Computing kpt #: 52 total cpu time spent up to now is 120.0 secs Computing kpt #: 53 total cpu time spent up to now is 121.2 secs Computing kpt #: 54 total cpu time spent up to now is 122.4 secs Computing kpt #: 55 total cpu time spent up to now is 123.5 secs Computing kpt #: 56 total cpu time spent up to now is 124.6 secs Computing kpt #: 57 total cpu time spent up to now is 125.6 secs Computing kpt #: 58 total cpu time spent up to now is 126.6 secs Computing kpt #: 59 total cpu time spent up to now is 127.9 secs Computing kpt #: 60 total cpu time spent up to now is 129.3 secs Computing kpt #: 61 total cpu time spent up to now is 130.4 secs Computing kpt #: 62 total cpu time spent up to now is 131.5 secs Computing kpt #: 63 total cpu time spent up to now is 132.4 secs Computing kpt #: 64 total cpu time spent up to now is 133.4 secs Computing kpt #: 65 total cpu time spent up to now is 134.9 secs Computing kpt #: 66 total cpu time spent up to now is 137.3 secs Computing kpt #: 67 total cpu time spent up to now is 139.5 secs Computing kpt #: 68 total cpu time spent up to now is 140.5 secs Computing kpt #: 69 total cpu time spent up to now is 141.5 secs Computing kpt #: 70 total cpu time spent up to now is 142.4 secs Computing kpt #: 71 total cpu time spent up to now is 143.5 secs Computing kpt #: 72 total cpu time spent up to now is 144.5 secs Computing kpt #: 73 total cpu time spent up to now is 145.5 secs Computing kpt #: 74 total cpu time spent up to now is 146.5 secs Computing kpt #: 75 total cpu time spent up to now is 147.6 secs Computing kpt #: 76 total cpu time spent up to now is 148.8 secs Computing kpt #: 77 total cpu time spent up to now is 150.1 secs Computing kpt #: 78 total cpu time spent up to now is 151.3 secs Computing kpt #: 79 total cpu time spent up to now is 152.6 secs Computing kpt #: 80 total cpu time spent up to now is 153.8 secs Computing kpt #: 81 total cpu time spent up to now is 155.0 secs Computing kpt #: 82 total cpu time spent up to now is 156.1 secs Computing kpt #: 83 total cpu time spent up to now is 157.3 secs Computing kpt #: 84 total cpu time spent up to now is 158.5 secs Computing kpt #: 85 total cpu time spent up to now is 159.6 secs Computing kpt #: 86 total cpu time spent up to now is 161.6 secs Computing kpt #: 87 total cpu time spent up to now is 164.2 secs Computing kpt #: 88 total cpu time spent up to now is 165.8 secs Computing kpt #: 89 total cpu time spent up to now is 167.0 secs Computing kpt #: 90 total cpu time spent up to now is 168.1 secs Computing kpt #: 91 total cpu time spent up to now is 169.1 secs Computing kpt #: 92 total cpu time spent up to now is 170.2 secs Computing kpt #: 93 total cpu time spent up to now is 171.4 secs Computing kpt #: 94 total cpu time spent up to now is 172.5 secs Computing kpt #: 95 total cpu time spent up to now is 173.7 secs Computing kpt #: 96 total cpu time spent up to now is 174.9 secs Computing kpt #: 97 total cpu time spent up to now is 176.3 secs Computing kpt #: 98 total cpu time spent up to now is 178.5 secs Computing kpt #: 99 total cpu time spent up to now is 180.1 secs Computing kpt #: 100 total cpu time spent up to now is 181.4 secs Computing kpt #: 101 total cpu time spent up to now is 182.7 secs Computing kpt #: 102 total cpu time spent up to now is 183.8 secs Computing kpt #: 103 total cpu time spent up to now is 185.3 secs Computing kpt #: 104 total cpu time spent up to now is 188.3 secs Computing kpt #: 105 total cpu time spent up to now is 190.6 secs Computing kpt #: 106 total cpu time spent up to now is 191.8 secs Computing kpt #: 107 total cpu time spent up to now is 192.9 secs Computing kpt #: 108 total cpu time spent up to now is 194.2 secs Computing kpt #: 109 total cpu time spent up to now is 195.4 secs Computing kpt #: 110 total cpu time spent up to now is 196.5 secs Computing kpt #: 111 total cpu time spent up to now is 197.6 secs Computing kpt #: 112 total cpu time spent up to now is 198.7 secs Computing kpt #: 113 total cpu time spent up to now is 199.8 secs Computing kpt #: 114 total cpu time spent up to now is 201.0 secs Computing kpt #: 115 total cpu time spent up to now is 202.1 secs Computing kpt #: 116 total cpu time spent up to now is 203.3 secs Computing kpt #: 117 total cpu time spent up to now is 204.4 secs Computing kpt #: 118 total cpu time spent up to now is 205.5 secs Computing kpt #: 119 total cpu time spent up to now is 206.7 secs Computing kpt #: 120 total cpu time spent up to now is 207.9 secs Computing kpt #: 121 total cpu time spent up to now is 209.0 secs Computing kpt #: 122 total cpu time spent up to now is 210.2 secs Computing kpt #: 123 total cpu time spent up to now is 211.8 secs Computing kpt #: 124 total cpu time spent up to now is 214.2 secs Computing kpt #: 125 total cpu time spent up to now is 216.4 secs Computing kpt #: 126 total cpu time spent up to now is 218.1 secs Computing kpt #: 127 total cpu time spent up to now is 219.5 secs Computing kpt #: 128 total cpu time spent up to now is 220.7 secs Computing kpt #: 129 total cpu time spent up to now is 221.8 secs Computing kpt #: 130 total cpu time spent up to now is 223.1 secs Computing kpt #: 131 total cpu time spent up to now is 224.7 secs Computing kpt #: 132 total cpu time spent up to now is 226.0 secs Computing kpt #: 133 total cpu time spent up to now is 227.1 secs Computing kpt #: 134 total cpu time spent up to now is 228.2 secs Computing kpt #: 135 total cpu time spent up to now is 229.6 secs Computing kpt #: 136 total cpu time spent up to now is 230.7 secs Computing kpt #: 137 total cpu time spent up to now is 231.8 secs Computing kpt #: 138 total cpu time spent up to now is 233.0 secs Computing kpt #: 139 total cpu time spent up to now is 234.3 secs Computing kpt #: 140 total cpu time spent up to now is 235.8 secs Computing kpt #: 141 total cpu time spent up to now is 237.8 secs Computing kpt #: 142 total cpu time spent up to now is 240.0 secs Computing kpt #: 143 total cpu time spent up to now is 242.0 secs Computing kpt #: 144 total cpu time spent up to now is 243.9 secs Computing kpt #: 145 total cpu time spent up to now is 245.5 secs Computing kpt #: 146 total cpu time spent up to now is 246.8 secs Computing kpt #: 147 total cpu time spent up to now is 248.2 secs Computing kpt #: 148 total cpu time spent up to now is 249.4 secs Computing kpt #: 149 total cpu time spent up to now is 250.6 secs Computing kpt #: 150 total cpu time spent up to now is 251.7 secs Computing kpt #: 151 total cpu time spent up to now is 252.8 secs Computing kpt #: 152 total cpu time spent up to now is 253.9 secs Computing kpt #: 153 total cpu time spent up to now is 255.1 secs Computing kpt #: 154 total cpu time spent up to now is 256.3 secs Computing kpt #: 155 total cpu time spent up to now is 257.4 secs Computing kpt #: 156 total cpu time spent up to now is 258.7 secs Computing kpt #: 157 total cpu time spent up to now is 260.1 secs Computing kpt #: 158 total cpu time spent up to now is 261.3 secs Computing kpt #: 159 total cpu time spent up to now is 262.4 secs Computing kpt #: 160 total cpu time spent up to now is 263.4 secs Computing kpt #: 161 total cpu time spent up to now is 264.5 secs Computing kpt #: 162 total cpu time spent up to now is 265.7 secs Computing kpt #: 163 total cpu time spent up to now is 266.9 secs Computing kpt #: 164 total cpu time spent up to now is 268.0 secs Computing kpt #: 165 total cpu time spent up to now is 269.0 secs Computing kpt #: 166 total cpu time spent up to now is 270.1 secs Computing kpt #: 167 total cpu time spent up to now is 271.1 secs Computing kpt #: 168 total cpu time spent up to now is 272.3 secs Computing kpt #: 169 total cpu time spent up to now is 273.4 secs Computing kpt #: 170 total cpu time spent up to now is 274.5 secs Computing kpt #: 171 total cpu time spent up to now is 275.5 secs Computing kpt #: 172 total cpu time spent up to now is 276.5 secs Computing kpt #: 173 total cpu time spent up to now is 277.6 secs Computing kpt #: 174 total cpu time spent up to now is 278.7 secs Computing kpt #: 175 total cpu time spent up to now is 279.7 secs Computing kpt #: 176 total cpu time spent up to now is 280.7 secs Computing kpt #: 177 total cpu time spent up to now is 281.7 secs Computing kpt #: 178 total cpu time spent up to now is 282.7 secs Computing kpt #: 179 total cpu time spent up to now is 283.9 secs Computing kpt #: 180 total cpu time spent up to now is 285.2 secs Computing kpt #: 181 total cpu time spent up to now is 286.2 secs Computing kpt #: 182 total cpu time spent up to now is 287.3 secs Computing kpt #: 183 total cpu time spent up to now is 288.7 secs Computing kpt #: 184 total cpu time spent up to now is 290.2 secs Computing kpt #: 185 total cpu time spent up to now is 291.5 secs Computing kpt #: 186 total cpu time spent up to now is 293.2 secs Computing kpt #: 187 total cpu time spent up to now is 294.3 secs Computing kpt #: 188 total cpu time spent up to now is 295.6 secs Computing kpt #: 189 total cpu time spent up to now is 296.9 secs Computing kpt #: 190 total cpu time spent up to now is 298.1 secs Computing kpt #: 191 total cpu time spent up to now is 299.4 secs Computing kpt #: 192 total cpu time spent up to now is 300.7 secs Computing kpt #: 193 total cpu time spent up to now is 302.0 secs Computing kpt #: 194 total cpu time spent up to now is 303.5 secs Computing kpt #: 195 total cpu time spent up to now is 305.0 secs Computing kpt #: 196 total cpu time spent up to now is 306.4 secs Computing kpt #: 197 total cpu time spent up to now is 307.9 secs Computing kpt #: 198 total cpu time spent up to now is 309.3 secs Computing kpt #: 199 total cpu time spent up to now is 310.8 secs Computing kpt #: 200 total cpu time spent up to now is 312.5 secs Computing kpt #: 201 total cpu time spent up to now is 314.0 secs Computing kpt #: 202 total cpu time spent up to now is 315.4 secs Computing kpt #: 203 total cpu time spent up to now is 316.8 secs Computing kpt #: 204 total cpu time spent up to now is 318.5 secs Computing kpt #: 205 total cpu time spent up to now is 320.2 secs Computing kpt #: 206 total cpu time spent up to now is 321.5 secs Computing kpt #: 207 total cpu time spent up to now is 323.0 secs Computing kpt #: 208 total cpu time spent up to now is 324.5 secs Computing kpt #: 209 total cpu time spent up to now is 325.9 secs Computing kpt #: 210 total cpu time spent up to now is 327.5 secs Computing kpt #: 211 total cpu time spent up to now is 329.0 secs Computing kpt #: 212 total cpu time spent up to now is 330.5 secs Computing kpt #: 213 total cpu time spent up to now is 332.5 secs Computing kpt #: 214 total cpu time spent up to now is 334.2 secs Computing kpt #: 215 total cpu time spent up to now is 335.7 secs Computing kpt #: 216 total cpu time spent up to now is 337.2 secs Computing kpt #: 217 total cpu time spent up to now is 338.6 secs Computing kpt #: 218 total cpu time spent up to now is 340.1 secs Computing kpt #: 219 total cpu time spent up to now is 341.5 secs Computing kpt #: 220 total cpu time spent up to now is 342.9 secs Computing kpt #: 221 total cpu time spent up to now is 344.2 secs Computing kpt #: 222 total cpu time spent up to now is 345.7 secs Computing kpt #: 223 total cpu time spent up to now is 347.1 secs Computing kpt #: 224 total cpu time spent up to now is 348.6 secs Computing kpt #: 225 total cpu time spent up to now is 350.5 secs Computing kpt #: 226 total cpu time spent up to now is 352.4 secs Computing kpt #: 227 total cpu time spent up to now is 353.8 secs Computing kpt #: 228 total cpu time spent up to now is 355.3 secs Computing kpt #: 229 total cpu time spent up to now is 356.7 secs Computing kpt #: 230 total cpu time spent up to now is 358.2 secs Computing kpt #: 231 total cpu time spent up to now is 359.5 secs Computing kpt #: 232 total cpu time spent up to now is 360.7 secs Computing kpt #: 233 total cpu time spent up to now is 361.9 secs Computing kpt #: 234 total cpu time spent up to now is 363.0 secs Computing kpt #: 235 total cpu time spent up to now is 364.1 secs Computing kpt #: 236 total cpu time spent up to now is 365.3 secs Computing kpt #: 237 total cpu time spent up to now is 366.3 secs Computing kpt #: 238 total cpu time spent up to now is 367.5 secs Computing kpt #: 239 total cpu time spent up to now is 368.7 secs Computing kpt #: 240 total cpu time spent up to now is 369.8 secs Computing kpt #: 241 total cpu time spent up to now is 370.8 secs Computing kpt #: 242 total cpu time spent up to now is 371.9 secs Computing kpt #: 243 total cpu time spent up to now is 372.9 secs Computing kpt #: 244 total cpu time spent up to now is 374.0 secs Computing kpt #: 245 total cpu time spent up to now is 375.2 secs Computing kpt #: 246 total cpu time spent up to now is 376.3 secs Computing kpt #: 247 total cpu time spent up to now is 377.3 secs Computing kpt #: 248 total cpu time spent up to now is 378.4 secs Computing kpt #: 249 total cpu time spent up to now is 379.4 secs Computing kpt #: 250 total cpu time spent up to now is 380.5 secs Computing kpt #: 251 total cpu time spent up to now is 381.6 secs Computing kpt #: 252 total cpu time spent up to now is 382.7 secs Computing kpt #: 253 total cpu time spent up to now is 383.7 secs Computing kpt #: 254 total cpu time spent up to now is 384.8 secs Computing kpt #: 255 total cpu time spent up to now is 385.9 secs Computing kpt #: 256 total cpu time spent up to now is 387.3 secs Computing kpt #: 257 total cpu time spent up to now is 388.5 secs Computing kpt #: 258 total cpu time spent up to now is 389.7 secs Computing kpt #: 259 total cpu time spent up to now is 390.9 secs Computing kpt #: 260 total cpu time spent up to now is 392.0 secs Computing kpt #: 261 total cpu time spent up to now is 393.3 secs Computing kpt #: 262 total cpu time spent up to now is 394.6 secs Computing kpt #: 263 total cpu time spent up to now is 395.8 secs Computing kpt #: 264 total cpu time spent up to now is 397.0 secs Computing kpt #: 265 total cpu time spent up to now is 398.1 secs Computing kpt #: 266 total cpu time spent up to now is 399.7 secs Computing kpt #: 267 total cpu time spent up to now is 401.0 secs Computing kpt #: 268 total cpu time spent up to now is 402.2 secs Computing kpt #: 269 total cpu time spent up to now is 403.9 secs Computing kpt #: 270 total cpu time spent up to now is 405.5 secs Computing kpt #: 271 total cpu time spent up to now is 407.1 secs Computing kpt #: 272 total cpu time spent up to now is 408.6 secs Computing kpt #: 273 total cpu time spent up to now is 410.3 secs Computing kpt #: 274 total cpu time spent up to now is 411.8 secs Computing kpt #: 275 total cpu time spent up to now is 413.4 secs Computing kpt #: 276 total cpu time spent up to now is 414.8 secs Computing kpt #: 277 total cpu time spent up to now is 416.2 secs Computing kpt #: 278 total cpu time spent up to now is 417.9 secs Computing kpt #: 279 total cpu time spent up to now is 419.2 secs Computing kpt #: 280 total cpu time spent up to now is 420.7 secs Computing kpt #: 281 total cpu time spent up to now is 422.0 secs Computing kpt #: 282 total cpu time spent up to now is 423.5 secs Computing kpt #: 283 total cpu time spent up to now is 424.8 secs Computing kpt #: 284 total cpu time spent up to now is 426.3 secs Computing kpt #: 285 total cpu time spent up to now is 427.7 secs Computing kpt #: 286 total cpu time spent up to now is 429.1 secs Computing kpt #: 287 total cpu time spent up to now is 430.4 secs Computing kpt #: 288 total cpu time spent up to now is 431.6 secs Computing kpt #: 289 total cpu time spent up to now is 432.9 secs Computing kpt #: 290 total cpu time spent up to now is 434.4 secs Computing kpt #: 291 total cpu time spent up to now is 435.8 secs Computing kpt #: 292 total cpu time spent up to now is 437.1 secs Computing kpt #: 293 total cpu time spent up to now is 438.4 secs Computing kpt #: 294 total cpu time spent up to now is 439.7 secs Computing kpt #: 295 total cpu time spent up to now is 441.0 secs Computing kpt #: 296 total cpu time spent up to now is 442.3 secs Computing kpt #: 297 total cpu time spent up to now is 443.6 secs Computing kpt #: 298 total cpu time spent up to now is 444.9 secs Computing kpt #: 299 total cpu time spent up to now is 446.2 secs Computing kpt #: 300 total cpu time spent up to now is 447.5 secs Computing kpt #: 301 total cpu time spent up to now is 448.8 secs Computing kpt #: 302 total cpu time spent up to now is 450.1 secs Computing kpt #: 303 total cpu time spent up to now is 451.4 secs Computing kpt #: 304 total cpu time spent up to now is 452.6 secs Computing kpt #: 305 total cpu time spent up to now is 453.9 secs Computing kpt #: 306 total cpu time spent up to now is 455.1 secs Computing kpt #: 307 total cpu time spent up to now is 456.0 secs Computing kpt #: 308 total cpu time spent up to now is 456.9 secs Computing kpt #: 309 total cpu time spent up to now is 457.8 secs Computing kpt #: 310 total cpu time spent up to now is 458.8 secs Computing kpt #: 311 total cpu time spent up to now is 459.9 secs Computing kpt #: 312 total cpu time spent up to now is 460.9 secs Computing kpt #: 313 total cpu time spent up to now is 461.9 secs Computing kpt #: 314 total cpu time spent up to now is 462.9 secs Computing kpt #: 315 total cpu time spent up to now is 464.0 secs Computing kpt #: 316 total cpu time spent up to now is 465.2 secs Computing kpt #: 317 total cpu time spent up to now is 466.3 secs Computing kpt #: 318 total cpu time spent up to now is 467.4 secs Computing kpt #: 319 total cpu time spent up to now is 468.4 secs Computing kpt #: 320 total cpu time spent up to now is 469.7 secs Computing kpt #: 321 total cpu time spent up to now is 470.9 secs Computing kpt #: 322 total cpu time spent up to now is 472.2 secs Computing kpt #: 323 total cpu time spent up to now is 473.5 secs Computing kpt #: 324 total cpu time spent up to now is 474.7 secs Computing kpt #: 325 total cpu time spent up to now is 476.0 secs Computing kpt #: 326 total cpu time spent up to now is 477.3 secs Computing kpt #: 327 total cpu time spent up to now is 478.5 secs Computing kpt #: 328 total cpu time spent up to now is 479.6 secs Computing kpt #: 329 total cpu time spent up to now is 480.8 secs Computing kpt #: 330 total cpu time spent up to now is 481.9 secs Computing kpt #: 331 total cpu time spent up to now is 483.1 secs Computing kpt #: 332 total cpu time spent up to now is 484.2 secs Computing kpt #: 333 total cpu time spent up to now is 485.6 secs Computing kpt #: 334 total cpu time spent up to now is 486.8 secs Computing kpt #: 335 total cpu time spent up to now is 488.0 secs Computing kpt #: 336 total cpu time spent up to now is 489.4 secs Computing kpt #: 337 total cpu time spent up to now is 490.8 secs Computing kpt #: 338 total cpu time spent up to now is 492.0 secs Computing kpt #: 339 total cpu time spent up to now is 493.2 secs Computing kpt #: 340 total cpu time spent up to now is 494.5 secs Computing kpt #: 341 total cpu time spent up to now is 496.0 secs Computing kpt #: 342 total cpu time spent up to now is 497.9 secs Computing kpt #: 343 total cpu time spent up to now is 499.4 secs Computing kpt #: 344 total cpu time spent up to now is 500.9 secs ethr = 5.56E-11, avg # of iterations = 32.3 total cpu time spent up to now is 501.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -39.1924 -39.1924 -20.7415 -20.7415 -7.3037 -7.3037 -5.2803 -5.2803 -5.2480 -5.2480 -2.1379 -2.1379 5.7749 5.7749 5.7932 5.7932 6.8296 6.8296 7.4638 7.4638 8.6514 8.6514 10.6396 10.6396 10.6782 10.6782 k = 0.0122 0.0070-0.0000 ( 9041 PWs) bands (ev): -39.1924 -39.1924 -20.7414 -20.7414 -7.3039 -7.3039 -5.2809 -5.2809 -5.2481 -5.2481 -2.1369 -2.1369 5.7725 5.7725 5.7914 5.7914 6.8284 6.8284 7.4661 7.4661 8.6562 8.6562 10.6371 10.6371 10.6761 10.6761 k = 0.0244 0.0141-0.0000 ( 9045 PWs) bands (ev): -39.1924 -39.1924 -20.7413 -20.7413 -7.3045 -7.3045 -5.2827 -5.2827 -5.2485 -5.2485 -2.1338 -2.1338 5.7626 5.7626 5.7891 5.7891 6.8249 6.8249 7.4731 7.4731 8.6705 8.6705 10.6284 10.6284 10.6713 10.6713 k = 0.0366 0.0211-0.0000 ( 9053 PWs) bands (ev): -39.1924 -39.1924 -20.7411 -20.7411 -7.3055 -7.3055 -5.2857 -5.2857 -5.2489 -5.2489 -2.1286 -2.1286 5.7428 5.7428 5.7890 5.7890 6.8191 6.8191 7.4843 7.4843 8.6940 8.6940 10.6115 10.6115 10.6667 10.6667 k = 0.0488 0.0282-0.0000 ( 9046 PWs) bands (ev): -39.1924 -39.1924 -20.7408 -20.7408 -7.3069 -7.3069 -5.2900 -5.2900 -5.2495 -5.2495 -2.1215 -2.1215 5.7142 5.7142 5.7905 5.7905 6.8110 6.8110 7.4995 7.4995 8.7262 8.7262 10.5862 10.5862 10.6635 10.6635 k = 0.0610 0.0352-0.0000 ( 9052 PWs) bands (ev): -39.1924 -39.1924 -20.7405 -20.7405 -7.3087 -7.3087 -5.2956 -5.2956 -5.2500 -5.2500 -2.1124 -2.1124 5.6782 5.6782 5.7931 5.7931 6.8009 6.8009 7.5182 7.5182 8.7664 8.7664 10.5540 10.5540 10.6616 10.6616 k = 0.0732 0.0422-0.0000 ( 9064 PWs) bands (ev): -39.1924 -39.1924 -20.7401 -20.7401 -7.3108 -7.3108 -5.3024 -5.3024 -5.2506 -5.2506 -2.1014 -2.1014 5.6361 5.6361 5.7964 5.7964 6.7886 6.7886 7.5398 7.5398 8.8138 8.8138 10.5170 10.5170 10.6609 10.6609 k = 0.0854 0.0493-0.0000 ( 9072 PWs) bands (ev): -39.1924 -39.1924 -20.7396 -20.7396 -7.3134 -7.3134 -5.3105 -5.3105 -5.2511 -5.2511 -2.0886 -2.0886 5.5887 5.5887 5.8004 5.8004 6.7745 6.7745 7.5639 7.5639 8.8674 8.8674 10.4772 10.4772 10.6613 10.6613 k = 0.0976 0.0563-0.0000 ( 9076 PWs) bands (ev): -39.1924 -39.1924 -20.7390 -20.7390 -7.3163 -7.3163 -5.3196 -5.3196 -5.2515 -5.2515 -2.0742 -2.0742 5.5370 5.5370 5.8048 5.8048 6.7587 6.7587 7.5898 7.5898 8.9261 8.9261 10.4363 10.4363 10.6629 10.6629 k = 0.1098 0.0634-0.0000 ( 9068 PWs) bands (ev): -39.1924 -39.1924 -20.7384 -20.7384 -7.3196 -7.3196 -5.3298 -5.3298 -5.2520 -5.2520 -2.0581 -2.0581 5.4818 5.4818 5.8098 5.8098 6.7412 6.7412 7.6170 7.6170 8.9887 8.9887 10.3964 10.3964 10.6660 10.6660 k = 0.1220 0.0704-0.0000 ( 9058 PWs) bands (ev): -39.1924 -39.1924 -20.7377 -20.7377 -7.3232 -7.3232 -5.3409 -5.3409 -5.2523 -5.2523 -2.0406 -2.0406 5.4240 5.4240 5.8151 5.8151 6.7223 6.7223 7.6451 7.6451 9.0539 9.0539 10.3594 10.3594 10.6707 10.6707 k = 0.1341 0.0774-0.0000 ( 9062 PWs) bands (ev): -39.1924 -39.1924 -20.7370 -20.7370 -7.3271 -7.3271 -5.3529 -5.3529 -5.2527 -5.2527 -2.0217 -2.0217 5.3642 5.3642 5.8207 5.8207 6.7021 6.7021 7.6734 7.6734 9.1202 9.1202 10.3273 10.3273 10.6775 10.6775 k = 0.1463 0.0845-0.0000 ( 9064 PWs) bands (ev): -39.1924 -39.1924 -20.7362 -20.7362 -7.3313 -7.3313 -5.3656 -5.3656 -5.2530 -5.2530 -2.0017 -2.0017 5.3030 5.3030 5.8266 5.8266 6.6808 6.6808 7.7015 7.7015 9.1860 9.1860 10.3022 10.3022 10.6864 10.6864 k = 0.1585 0.0915-0.0000 ( 9064 PWs) bands (ev): -39.1924 -39.1924 -20.7353 -20.7353 -7.3358 -7.3358 -5.3788 -5.3788 -5.2533 -5.2533 -1.9805 -1.9805 5.2410 5.2410 5.8327 5.8327 6.6585 6.6585 7.7286 7.7286 9.2498 9.2498 10.2860 10.2860 10.6977 10.6977 k = 0.1707 0.0986-0.0000 ( 9066 PWs) bands (ev): -39.1923 -39.1923 -20.7344 -20.7344 -7.3405 -7.3405 -5.3926 -5.3926 -5.2536 -5.2536 -1.9585 -1.9585 5.1787 5.1787 5.8389 5.8389 6.6355 6.6355 7.7542 7.7542 9.3103 9.3103 10.2806 10.2806 10.7117 10.7117 k = 0.1829 0.1056-0.0000 ( 9066 PWs) bands (ev): -39.1923 -39.1923 -20.7335 -20.7335 -7.3455 -7.3455 -5.4068 -5.4068 -5.2538 -5.2538 -1.9356 -1.9356 5.1163 5.1163 5.8452 5.8452 6.6119 6.6119 7.7776 7.7776 9.3666 9.3666 10.2875 10.2875 10.7285 10.7285 k = 0.1951 0.1127-0.0000 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7326 -20.7326 -7.3506 -7.3506 -5.4212 -5.4212 -5.2540 -5.2540 -1.9121 -1.9121 5.0544 5.0544 5.8515 5.8515 6.5879 6.5879 7.7981 7.7981 9.4185 9.4185 10.3072 10.3072 10.7482 10.7482 k = 0.2073 0.1197-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7316 -20.7316 -7.3560 -7.3560 -5.4359 -5.4359 -5.2542 -5.2542 -1.8880 -1.8880 4.9932 4.9932 5.8577 5.8577 6.5636 6.5636 7.8150 7.8150 9.4665 9.4665 10.3396 10.3396 10.7709 10.7709 k = 0.2195 0.1267-0.0000 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7306 -20.7306 -7.3615 -7.3615 -5.4506 -5.4506 -5.2544 -5.2544 -1.8636 -1.8636 4.9330 4.9330 5.8638 5.8638 6.5393 6.5393 7.8279 7.8279 9.5120 9.5120 10.3833 10.3833 10.7968 10.7968 k = 0.2317 0.1338-0.0000 ( 9086 PWs) bands (ev): -39.1923 -39.1923 -20.7295 -20.7295 -7.3671 -7.3671 -5.4653 -5.4653 -5.2545 -5.2545 -1.8390 -1.8390 4.8740 4.8740 5.8697 5.8697 6.5149 6.5149 7.8363 7.8363 9.5571 9.5571 10.4365 10.4365 10.8257 10.8257 k = 0.2439 0.1408-0.0000 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7285 -20.7285 -7.3728 -7.3728 -5.4799 -5.4799 -5.2547 -5.2547 -1.8143 -1.8143 4.8164 4.8164 5.8754 5.8754 6.4907 6.4907 7.8400 7.8400 9.6037 9.6037 10.4970 10.4970 10.8576 10.8576 k = 0.2561 0.1479-0.0000 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7275 -20.7275 -7.3785 -7.3785 -5.4943 -5.4943 -5.2548 -5.2548 -1.7897 -1.7897 4.7606 4.7606 5.8809 5.8809 6.4668 6.4668 7.8389 7.8389 9.6537 9.6537 10.5625 10.5625 10.8924 10.8924 k = 0.2683 0.1549-0.0000 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7264 -20.7264 -7.3843 -7.3843 -5.5085 -5.5085 -5.2548 -5.2548 -1.7652 -1.7652 4.7065 4.7065 5.8861 5.8861 6.4434 6.4434 7.8332 7.8332 9.7086 9.7086 10.6311 10.6311 10.9295 10.9295 k = 0.2805 0.1619-0.0000 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7254 -20.7254 -7.3900 -7.3900 -5.5223 -5.5223 -5.2549 -5.2549 -1.7411 -1.7411 4.6544 4.6544 5.8910 5.8910 6.4205 6.4205 7.8234 7.8234 9.7691 9.7691 10.7010 10.7010 10.9677 10.9677 k = 0.2927 0.1690-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7244 -20.7244 -7.3957 -7.3957 -5.5358 -5.5358 -5.2549 -5.2549 -1.7175 -1.7175 4.6044 4.6044 5.8957 5.8957 6.3982 6.3982 7.8098 7.8098 9.8358 9.8358 10.7705 10.7705 11.0000 11.0000 k = 0.3049 0.1760-0.0000 ( 9070 PWs) bands (ev): -39.1923 -39.1923 -20.7234 -20.7234 -7.4013 -7.4013 -5.5487 -5.5487 -5.2549 -5.2549 -1.6944 -1.6944 4.5567 4.5567 5.8999 5.8999 6.3767 6.3767 7.7931 7.7931 9.9089 9.9089 10.8376 10.8376 10.9831 10.9831 k = 0.3171 0.1831-0.0000 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7224 -20.7224 -7.4068 -7.4068 -5.5612 -5.5612 -5.2549 -5.2549 -1.6720 -1.6720 4.5113 4.5113 5.9039 5.9039 6.3561 6.3561 7.7740 7.7740 9.9883 9.9883 10.8933 10.8933 10.9483 10.9483 k = 0.3293 0.1901-0.0000 ( 9078 PWs) bands (ev): -39.1923 -39.1923 -20.7215 -20.7215 -7.4121 -7.4121 -5.5730 -5.5730 -5.2549 -5.2549 -1.6505 -1.6505 4.4684 4.4684 5.9075 5.9075 6.3364 6.3364 7.7531 7.7531 10.0736 10.0736 10.8807 10.8807 10.9607 10.9607 k = 0.3415 0.1971-0.0000 ( 9078 PWs) bands (ev): -39.1923 -39.1923 -20.7206 -20.7206 -7.4172 -7.4172 -5.5842 -5.5842 -5.2549 -5.2549 -1.6299 -1.6299 4.4280 4.4280 5.9108 5.9108 6.3178 6.3178 7.7310 7.7310 10.1644 10.1644 10.8389 10.8389 10.9447 10.9447 k = 0.3537 0.2042-0.0000 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7198 -20.7198 -7.4221 -7.4221 -5.5948 -5.5948 -5.2548 -5.2548 -1.6104 -1.6104 4.3903 4.3903 5.9138 5.9138 6.3002 6.3002 7.7084 7.7084 10.2599 10.2599 10.7968 10.7968 10.9252 10.9252 k = 0.3659 0.2112-0.0000 ( 9088 PWs) bands (ev): -39.1923 -39.1923 -20.7190 -20.7190 -7.4268 -7.4268 -5.6046 -5.6046 -5.2548 -5.2548 -1.5920 -1.5920 4.3553 4.3553 5.9164 5.9164 6.2838 6.2838 7.6858 7.6858 10.3595 10.3595 10.7570 10.7570 10.9068 10.9068 k = 0.3780 0.2183-0.0000 ( 9096 PWs) bands (ev): -39.1923 -39.1923 -20.7182 -20.7182 -7.4311 -7.4311 -5.6137 -5.6137 -5.2547 -5.2547 -1.5749 -1.5749 4.3231 4.3231 5.9188 5.9188 6.2686 6.2686 7.6637 7.6637 10.4619 10.4619 10.7205 10.7205 10.8898 10.8898 k = 0.3902 0.2253-0.0000 ( 9100 PWs) bands (ev): -39.1923 -39.1923 -20.7175 -20.7175 -7.4352 -7.4352 -5.6220 -5.6220 -5.2546 -5.2546 -1.5591 -1.5591 4.2937 4.2937 5.9208 5.9208 6.2547 6.2547 7.6426 7.6426 10.5639 10.5639 10.6900 10.6900 10.8744 10.8744 k = 0.4024 0.2323-0.0000 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7169 -20.7169 -7.4389 -7.4389 -5.6295 -5.6295 -5.2546 -5.2546 -1.5448 -1.5448 4.2673 4.2673 5.9227 5.9227 6.2421 6.2421 7.6227 7.6227 10.6310 10.6310 10.6986 10.6986 10.8610 10.8610 k = 0.4146 0.2394-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7163 -20.7163 -7.4422 -7.4422 -5.6362 -5.6362 -5.2545 -5.2545 -1.5319 -1.5319 4.2438 4.2438 5.9242 5.9242 6.2309 6.2309 7.6045 7.6045 10.6169 10.6169 10.7888 10.7888 10.8525 10.8525 k = 0.4268 0.2464-0.0000 ( 9088 PWs) bands (ev): -39.1923 -39.1923 -20.7158 -20.7158 -7.4451 -7.4451 -5.6421 -5.6421 -5.2544 -5.2544 -1.5206 -1.5206 4.2234 4.2234 5.9255 5.9255 6.2211 6.2211 7.5882 7.5882 10.5947 10.5947 10.8299 10.8299 10.9046 10.9046 k = 0.4390 0.2535-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7154 -20.7154 -7.4476 -7.4476 -5.6470 -5.6470 -5.2544 -5.2544 -1.5110 -1.5110 4.2060 4.2060 5.9266 5.9266 6.2128 6.2128 7.5741 7.5741 10.5746 10.5746 10.8237 10.8237 11.0031 11.0031 k = 0.4512 0.2605-0.0000 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7150 -20.7150 -7.4497 -7.4497 -5.6511 -5.6511 -5.2543 -5.2543 -1.5030 -1.5030 4.1918 4.1918 5.9275 5.9275 6.2059 6.2059 7.5622 7.5622 10.5579 10.5579 10.8167 10.8167 11.0974 11.0974 k = 0.4634 0.2676-0.0000 ( 9094 PWs) bands (ev): -39.1923 -39.1923 -20.7148 -20.7148 -7.4513 -7.4513 -5.6543 -5.6543 -5.2543 -5.2543 -1.4967 -1.4967 4.1807 4.1807 5.9281 5.9281 6.2006 6.2006 7.5529 7.5529 10.5447 10.5447 10.8110 10.8110 11.1807 11.1807 k = 0.4756 0.2746-0.0000 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7146 -20.7146 -7.4525 -7.4525 -5.6566 -5.6566 -5.2543 -5.2543 -1.4922 -1.4922 4.1727 4.1727 5.9286 5.9286 6.1967 6.1967 7.5461 7.5461 10.5352 10.5352 10.8069 10.8069 11.2474 11.2474 k = 0.4878 0.2816-0.0000 ( 9094 PWs) bands (ev): -39.1923 -39.1923 -20.7145 -20.7145 -7.4532 -7.4532 -5.6579 -5.6579 -5.2543 -5.2543 -1.4895 -1.4895 4.1680 4.1680 5.9289 5.9289 6.1944 6.1944 7.5421 7.5421 10.5294 10.5294 10.8043 10.8043 11.2912 11.2912 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4534 -7.4534 -5.6584 -5.6584 -5.2542 -5.2542 -1.4886 -1.4886 4.1664 4.1664 5.9290 5.9290 6.1936 6.1936 7.5407 7.5407 10.5275 10.5275 10.8035 10.8035 11.3065 11.3065 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4534 -7.4534 -5.6584 -5.6584 -5.2542 -5.2542 -1.4886 -1.4886 4.1664 4.1664 5.9290 5.9290 6.1936 6.1936 7.5407 7.5407 10.5275 10.5275 10.8035 10.8035 11.3065 11.3065 k = 0.4931 0.3007-0.0000 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4552 -7.4517 -5.6635 -5.6534 -5.2555 -5.2535 -1.4930 -1.4834 4.1658 4.1682 5.9195 5.9303 6.1936 6.1941 7.5446 7.5481 10.4719 10.4918 10.8424 10.8625 11.2994 11.3068 k = 0.4861 0.3127-0.0000 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4570 -7.4501 -5.6686 -5.6486 -5.2573 -5.2531 -1.4964 -1.4774 4.1665 4.1714 5.9020 5.9234 6.1941 6.1951 7.5597 7.5664 10.3757 10.4016 10.9421 10.9687 11.2726 11.3011 k = 0.4792 0.3248-0.0000 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7143 -20.7143 -7.4589 -7.4485 -5.6739 -5.6439 -5.2595 -5.2532 -1.4989 -1.4706 4.1684 4.1757 5.8773 5.9088 6.1950 6.1965 7.5856 7.5952 10.2706 10.2984 11.0609 11.0900 11.2020 11.2076 k = 0.4722 0.3368-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7142 -20.7142 -7.4608 -7.4470 -5.6792 -5.6393 -5.2623 -5.2537 -1.5006 -1.4630 4.1717 4.1812 5.8462 5.8873 6.1965 6.1984 7.6215 7.6336 10.1649 10.1934 11.1075 11.1091 11.1857 11.2158 k = 0.4653 0.3488-0.0000 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7141 -20.7141 -7.4627 -7.4456 -5.6846 -5.6349 -5.2654 -5.2546 -1.5014 -1.4548 4.1761 4.1879 5.8096 5.8597 6.1984 6.2008 7.6665 7.6806 10.0611 10.0901 11.0082 11.0114 11.2499 11.2719 k = 0.4583 0.3608-0.0000 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7140 -20.7140 -7.4646 -7.4443 -5.6901 -5.6306 -5.2690 -5.2558 -1.5013 -1.4459 4.1818 4.1955 5.7686 5.8271 6.2007 6.2036 7.7197 7.7354 9.9606 9.9898 10.9095 10.9132 11.2315 11.2517 k = 0.4514 0.3729-0.0000 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7138 -20.7138 -7.4665 -7.4430 -5.6955 -5.6265 -5.2730 -5.2572 -1.5005 -1.4366 4.1885 4.2041 5.7243 5.7907 6.2035 6.2069 7.7800 7.7968 9.8638 9.8933 10.8122 10.8162 11.2020 11.2231 k = 0.4444 0.3849-0.0000 ( 9118 PWs) bands (ev): -39.1923 -39.1923 -20.7136 -20.7136 -7.4684 -7.4419 -5.7010 -5.6225 -5.2773 -5.2589 -1.4990 -1.4269 4.1962 4.2134 5.6777 5.7513 6.2066 6.2105 7.8465 7.8643 9.7713 9.8009 10.7172 10.7211 11.1655 11.1882 k = 0.4375 0.3969-0.0000 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7135 -20.7135 -7.4703 -7.4409 -5.7065 -5.6187 -5.2819 -5.2607 -1.4968 -1.4169 4.2049 4.2235 5.6296 5.7101 6.2100 6.2144 7.9184 7.9368 9.6832 9.7130 10.6246 10.6286 11.1224 11.1468 k = 0.4306 0.4090-0.0000 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7133 -20.7133 -7.4722 -7.4400 -5.7120 -5.6152 -5.2866 -5.2626 -1.4940 -1.4067 4.2143 4.2341 5.5809 5.6678 6.2136 6.2185 7.9948 8.0138 9.5998 9.6299 10.5350 10.5391 11.0731 11.0993 k = 0.4236 0.4210-0.0000 ( 9118 PWs) bands (ev): -39.1923 -39.1923 -20.7131 -20.7131 -7.4741 -7.4391 -5.7173 -5.6119 -5.2915 -5.2645 -1.4908 -1.3965 4.2243 4.2450 5.5323 5.6252 6.2173 6.2227 8.0751 8.0947 9.5215 9.5517 10.4487 10.4529 11.0181 11.0461 k = 0.4167 0.4330-0.0000 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7128 -20.7128 -7.4759 -7.4385 -5.7226 -5.6088 -5.2963 -5.2665 -1.4872 -1.3863 4.2349 4.2562 5.4845 5.5832 6.2211 6.2269 8.1585 8.1787 9.4482 9.4787 10.3660 10.3704 10.9580 10.9877 k = 0.4097 0.4450-0.0000 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7126 -20.7126 -7.4777 -7.4379 -5.7277 -5.6060 -5.3012 -5.2684 -1.4833 -1.3763 4.2457 4.2673 5.4381 5.5422 6.2248 6.2311 8.2442 8.2652 9.3803 9.4110 10.2874 10.2922 10.8936 10.9248 k = 0.4028 0.4571-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7124 -20.7124 -7.4793 -7.4374 -5.7326 -5.6034 -5.3058 -5.2702 -1.4792 -1.3666 4.2565 4.2783 5.3936 5.5029 6.2284 6.2351 8.3315 8.3534 9.3179 9.3488 10.2134 10.2187 10.8257 10.8584 k = 0.3958 0.4691-0.0000 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7122 -20.7122 -7.4809 -7.4370 -5.7372 -5.6012 -5.3103 -5.2720 -1.4750 -1.3574 4.2672 4.2889 5.3516 5.4658 6.2318 6.2389 8.4195 8.4426 9.2610 9.2922 10.1445 10.1507 10.7549 10.7890 k = 0.3889 0.4811-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7120 -20.7120 -7.4824 -7.4367 -5.7416 -5.5992 -5.3145 -5.2736 -1.4708 -1.3487 4.2775 4.2988 5.3127 5.4314 6.2349 6.2424 8.5068 8.5317 9.2099 9.2413 10.0817 10.0889 10.6822 10.7177 k = 0.3819 0.4932-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7118 -20.7118 -7.4838 -7.4365 -5.7456 -5.5976 -5.3183 -5.2750 -1.4668 -1.3406 4.2872 4.3079 5.2773 5.4003 6.2377 6.2456 8.5922 8.6191 9.1647 9.1963 10.0261 10.0346 10.6082 10.6452 k = 0.3750 0.5052-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7116 -20.7116 -7.4851 -7.4364 -5.7492 -5.5962 -5.3217 -5.2763 -1.4630 -1.3333 4.2959 4.3159 5.2458 5.3726 6.2402 6.2483 8.6737 8.7030 9.1253 9.1572 9.9791 9.9892 10.5338 10.5725 k = 0.3681 0.5172-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7114 -20.7114 -7.4862 -7.4364 -5.7524 -5.5952 -5.3246 -5.2773 -1.4595 -1.3270 4.3035 4.3228 5.2187 5.3488 6.2422 6.2506 8.7488 8.7811 9.0920 9.1241 9.9427 9.9544 10.4600 10.5005 k = 0.3611 0.5292-0.0000 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7113 -20.7113 -7.4872 -7.4364 -5.7551 -5.5944 -5.3270 -5.2782 -1.4565 -1.3215 4.3097 4.3284 5.1963 5.3292 6.2438 6.2525 8.8148 8.8501 9.0646 9.0970 9.9192 9.9323 10.3879 10.4305 k = 0.3542 0.5413-0.0000 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7112 -20.7112 -7.4879 -7.4364 -5.7572 -5.5939 -5.3289 -5.2789 -1.4540 -1.3172 4.3145 4.3326 5.1787 5.3139 6.2450 6.2538 8.8687 8.9068 9.0433 9.0760 9.9105 9.9242 10.3190 10.3645 k = 0.3472 0.5533-0.0000 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7111 -20.7111 -7.4885 -7.4365 -5.7588 -5.5936 -5.3302 -5.2793 -1.4521 -1.3140 4.3178 4.3354 5.1662 5.3031 6.2458 6.2547 8.9078 8.9481 9.0278 9.0611 9.9168 9.9295 10.2565 10.3057 k = 0.3403 0.5653-0.0000 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4889 -7.4365 -5.7598 -5.5934 -5.3310 -5.2796 -1.4509 -1.3120 4.3197 4.3370 5.1588 5.2966 6.2462 6.2552 8.9311 8.9724 9.0184 9.0522 9.9330 9.9428 10.2071 10.2608 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4890 -7.4365 -5.7601 -5.5934 -5.3313 -5.2797 -1.4505 -1.3114 4.3203 4.3375 5.1564 5.2945 6.2463 6.2554 8.9385 8.9801 9.0152 9.0492 9.9435 9.9511 10.1859 10.2423 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4890 -7.4365 -5.7601 -5.5934 -5.3313 -5.2797 -1.4505 -1.3114 4.3203 4.3375 5.1564 5.2945 6.2463 6.2554 8.9385 8.9801 9.0152 9.0492 9.9435 9.9511 10.1859 10.2423 k = 0.3262 0.5651-0.0000 ( 9094 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4888 -7.4365 -5.7598 -5.5934 -5.3310 -5.2796 -1.4510 -1.3121 4.3198 4.3371 5.1588 5.2967 6.2462 6.2553 8.9316 8.9730 9.0184 9.0523 9.9283 9.9389 10.2112 10.2642 k = 0.3191 0.5528-0.0000 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7111 -20.7111 -7.4884 -7.4364 -5.7587 -5.5934 -5.3303 -5.2793 -1.4524 -1.3142 4.3185 4.3361 5.1659 5.3029 6.2460 6.2550 8.9132 8.9539 9.0279 9.0613 9.8896 9.9056 10.2779 10.3243 k = 0.3121 0.5405-0.0000 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7112 -20.7112 -7.4877 -7.4362 -5.7568 -5.5933 -5.3291 -5.2789 -1.4548 -1.3179 4.3170 4.3348 5.1773 5.3128 6.2457 6.2546 8.8860 8.9258 9.0433 9.0761 9.8417 9.8617 10.3684 10.4093 k = 0.3050 0.5282-0.0000 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7114 -20.7114 -7.4867 -7.4359 -5.7542 -5.5931 -5.3275 -5.2784 -1.4583 -1.3231 4.3155 4.3335 5.1925 5.3262 6.2456 6.2543 8.8526 8.8911 9.0642 9.0967 9.7923 9.8146 10.4721 10.5087 k = 0.2979 0.5159-0.0000 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7116 -20.7116 -7.4854 -7.4354 -5.7508 -5.5927 -5.3255 -5.2777 -1.4628 -1.3299 4.3144 4.3327 5.2111 5.3426 6.2457 6.2541 8.8145 8.8515 9.0906 9.1228 9.7447 9.7682 10.5831 10.6162 k = 0.2908 0.5036-0.0000 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7118 -20.7118 -7.4837 -7.4347 -5.7466 -5.5920 -5.3232 -5.2768 -1.4685 -1.3382 4.3143 4.3327 5.2326 5.3616 6.2462 6.2543 8.7732 8.8085 9.1222 9.1541 9.7004 9.7243 10.6975 10.7277 k = 0.2837 0.4914-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7122 -20.7122 -7.4816 -7.4339 -5.7416 -5.5910 -5.3207 -5.2759 -1.4754 -1.3481 4.3155 4.3339 5.2566 5.3829 6.2472 6.2550 8.7294 8.7630 9.1590 9.1906 9.6604 9.6840 10.8122 10.8398 k = 0.2766 0.4791-0.0000 ( 9086 PWs) bands (ev): -39.1923 -39.1923 -20.7125 -20.7125 -7.4793 -7.4329 -5.7358 -5.5897 -5.3179 -5.2749 -1.4834 -1.3595 4.3182 4.3364 5.2827 5.4061 6.2488 6.2563 8.6840 8.7157 9.2007 9.2320 9.6250 9.6478 10.9244 10.9493 k = 0.2695 0.4668-0.0000 ( 9078 PWs) bands (ev): -39.1923 -39.1923 -20.7130 -20.7130 -7.4765 -7.4316 -5.7292 -5.5878 -5.3150 -5.2739 -1.4927 -1.3724 4.3228 4.3406 5.3105 5.4309 6.2512 6.2583 8.6375 8.6673 9.2471 9.2779 9.5947 9.6161 11.0312 11.0529 k = 0.2624 0.4545-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7134 -20.7134 -7.4734 -7.4301 -5.7218 -5.5856 -5.3119 -5.2727 -1.5031 -1.3868 4.3294 4.3467 5.3396 5.4570 6.2545 6.2612 8.5904 8.6182 9.2979 9.3280 9.5696 9.5892 11.1291 11.1468 k = 0.2553 0.4422-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7140 -20.7140 -7.4699 -7.4283 -5.7137 -5.5828 -5.3087 -5.2716 -1.5146 -1.4027 4.3384 4.3550 5.3697 5.4839 6.2588 6.2651 8.5432 8.5690 9.3529 9.3818 9.5502 9.5672 11.2141 11.2259 k = 0.2482 0.4299-0.0000 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7146 -20.7146 -7.4661 -7.4263 -5.7047 -5.5795 -5.3055 -5.2704 -1.5274 -1.4199 4.3498 4.3655 5.4005 5.5114 6.2642 6.2700 8.4962 8.5199 9.4115 9.4374 9.5380 9.5503 11.2810 11.2841 k = 0.2411 0.4177-0.0000 ( 9088 PWs) bands (ev): -39.1923 -39.1923 -20.7152 -20.7152 -7.4620 -7.4239 -5.6951 -5.5756 -5.3023 -5.2692 -1.5412 -1.4385 4.3638 4.3784 5.4316 5.5393 6.2708 6.2761 8.4497 8.4714 9.4722 9.4853 9.5399 9.5423 11.3133 11.3235 k = 0.2340 0.4054-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7159 -20.7159 -7.4575 -7.4213 -5.6847 -5.5711 -5.2990 -5.2680 -1.5562 -1.4583 4.3805 4.3939 5.4629 5.5671 6.2786 6.2834 8.4041 8.4237 9.5014 9.5159 9.5547 9.5868 11.3058 11.3338 k = 0.2270 0.3931-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7167 -20.7167 -7.4526 -7.4185 -5.6736 -5.5660 -5.2958 -5.2668 -1.5722 -1.4793 4.4000 4.4120 5.4939 5.5947 6.2877 6.2920 8.3596 8.3771 9.5046 9.5196 9.6174 9.6522 11.2592 11.3060 k = 0.2199 0.3808-0.0000 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7175 -20.7175 -7.4475 -7.4154 -5.6618 -5.5603 -5.2927 -5.2657 -1.5892 -1.5014 4.4222 4.4328 5.5244 5.6217 6.2981 6.3019 8.3165 8.3320 9.5091 9.5214 9.6895 9.7239 11.1795 11.2408 k = 0.2128 0.3685-0.0000 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7183 -20.7183 -7.4421 -7.4120 -5.6493 -5.5540 -5.2896 -5.2645 -1.6072 -1.5246 4.4473 4.4564 5.5542 5.6479 6.3099 6.3132 8.2749 8.2884 9.5170 9.5265 9.7654 9.7996 11.0774 11.1468 k = 0.2057 0.3562-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7192 -20.7192 -7.4365 -7.4083 -5.6363 -5.5471 -5.2866 -5.2634 -1.6261 -1.5487 4.4752 4.4827 5.5829 5.6731 6.3230 6.3257 8.2348 8.2464 9.5287 9.5355 9.8442 9.8783 10.9624 11.0348 k = 0.1986 0.3440-0.0000 ( 9072 PWs) bands (ev): -39.1923 -39.1923 -20.7201 -20.7201 -7.4306 -7.4044 -5.6227 -5.5396 -5.2837 -5.2624 -1.6458 -1.5737 4.5059 4.5119 5.6105 5.6970 6.3374 6.3397 8.1965 8.2063 9.5443 9.5483 9.9256 9.9597 10.8411 10.9133 k = 0.1915 0.3317-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7211 -20.7211 -7.4245 -7.4003 -5.6085 -5.5314 -5.2809 -5.2614 -1.6663 -1.5993 4.5395 4.5438 5.6366 5.7194 6.3531 6.3549 8.1600 8.1680 9.5635 9.5647 10.0092 10.0434 10.7176 10.7877 k = 0.1844 0.3194-0.0000 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7220 -20.7220 -7.4183 -7.3960 -5.5938 -5.5227 -5.2782 -5.2604 -1.6876 -1.6257 4.5758 4.5785 5.6611 5.7402 6.3701 6.3714 8.1250 8.1314 9.5847 9.5865 10.0946 10.1291 10.5944 10.6614 k = 0.1773 0.3071-0.0000 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7231 -20.7230 -7.4119 -7.3916 -5.5787 -5.5133 -5.2757 -5.2595 -1.7094 -1.6525 4.6148 4.6159 5.6838 5.7591 6.3882 6.3891 8.0917 8.0966 9.6081 9.6129 10.1815 10.2164 10.4733 10.5363 k = 0.1702 0.2948-0.0000 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7241 -20.7241 -7.4054 -7.3869 -5.5632 -5.5035 -5.2733 -5.2586 -1.7317 -1.6798 4.6560 4.6565 5.7045 5.7760 6.4075 6.4080 8.0598 8.0634 9.6348 9.6426 10.2687 10.3050 10.3560 10.4139 k = 0.1631 0.2825-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7251 -20.7251 -7.3989 -7.3822 -5.5473 -5.4931 -5.2710 -5.2579 -1.7545 -1.7074 4.6988 4.7007 5.7232 5.7909 6.4277 6.4279 8.0292 8.0316 9.6644 9.6754 10.2387 10.2949 10.3606 10.3944 k = 0.1560 0.2702-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7262 -20.7262 -7.3923 -7.3773 -5.5312 -5.4822 -5.2689 -5.2571 -1.7777 -1.7352 4.7440 4.7475 5.7399 5.8036 6.4487 6.4489 7.9995 8.0009 9.6965 9.7110 10.1294 10.1802 10.4494 10.4843 k = 0.1489 0.2580-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7272 -20.7272 -7.3857 -7.3724 -5.5148 -5.4709 -5.2670 -5.2565 -1.8011 -1.7630 4.7916 4.7965 5.7543 5.8143 6.4704 6.4709 7.9706 7.9712 9.7302 9.7485 10.0250 10.0706 10.5388 10.5741 k = 0.1418 0.2457-0.0000 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7283 -20.7283 -7.3792 -7.3675 -5.4983 -5.4592 -5.2652 -5.2558 -1.8246 -1.7908 4.8416 4.8478 5.7667 5.8229 6.4928 6.4935 7.9421 7.9421 9.7620 9.7854 9.9296 9.9687 10.6276 10.6632 k = 0.1348 0.2334-0.0000 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7294 -20.7294 -7.3728 -7.3625 -5.4817 -5.4472 -5.2635 -5.2553 -1.8482 -1.8184 4.8937 4.9011 5.7770 5.8294 6.5158 6.5166 7.9134 7.9138 9.7675 9.8014 9.8672 9.8944 10.7154 10.7509 k = 0.1277 0.2211-0.0000 ( 9086 PWs) bands (ev): -39.1923 -39.1923 -20.7304 -20.7304 -7.3665 -7.3576 -5.4652 -5.4349 -5.2620 -5.2548 -1.8717 -1.8457 4.9477 4.9562 5.7853 5.8340 6.5392 6.5401 7.8849 7.8854 9.7038 9.7390 9.8805 9.9051 10.8014 10.8360 k = 0.1206 0.2088-0.0000 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7314 -20.7314 -7.3604 -7.3527 -5.4487 -5.4225 -5.2605 -5.2543 -1.8950 -1.8725 5.0035 5.0130 5.7917 5.8368 6.5629 6.5638 7.8562 7.8568 9.6191 9.6498 9.9206 9.9485 10.8850 10.9140 k = 0.1135 0.1965-0.0000 ( 9068 PWs) bands (ev): -39.1923 -39.1923 -20.7324 -20.7324 -7.3544 -7.3479 -5.4325 -5.4100 -5.2593 -5.2539 -1.9180 -1.8987 5.0607 5.0712 5.7964 5.8380 6.5866 6.5876 7.8273 7.8278 9.5336 9.5599 9.9672 9.9983 10.9261 10.9649 k = 0.1064 0.1843-0.0000 ( 9068 PWs) bands (ev): -39.1923 -39.1923 -20.7334 -20.7334 -7.3487 -7.3432 -5.4165 -5.3974 -5.2581 -5.2535 -1.9405 -1.9243 5.1193 5.1305 5.7995 5.8377 6.6103 6.6113 7.7980 7.7983 9.4496 9.4718 10.0169 10.0510 10.8741 10.9400 k = 0.0993 0.1720-0.0000 ( 9060 PWs) bands (ev): -39.1923 -39.1923 -20.7343 -20.7343 -7.3432 -7.3387 -5.4009 -5.3850 -5.2570 -5.2531 -1.9625 -1.9490 5.1787 5.1905 5.8012 5.8362 6.6337 6.6347 7.7684 7.7685 9.3678 9.3862 10.0688 10.1055 10.8234 10.8874 k = 0.0922 0.1597-0.0000 ( 9059 PWs) bands (ev): -39.1923 -39.1923 -20.7352 -20.7352 -7.3380 -7.3343 -5.3859 -5.3727 -5.2561 -5.2528 -1.9837 -1.9727 5.2387 5.2510 5.8018 5.8336 6.6566 6.6575 7.7383 7.7385 9.2881 9.3032 10.1222 10.1613 10.7788 10.8414 k = 0.0851 0.1474-0.0000 ( 9043 PWs) bands (ev): -39.1923 -39.1923 -20.7361 -20.7361 -7.3331 -7.3302 -5.3714 -5.3608 -5.2552 -5.2525 -2.0041 -1.9953 5.2989 5.3115 5.8013 5.8301 6.6789 6.6797 7.7080 7.7084 9.2107 9.2227 10.1768 10.2177 10.7408 10.8020 k = 0.0780 0.1351-0.0000 ( 9055 PWs) bands (ev): -39.1924 -39.1924 -20.7369 -20.7369 -7.3285 -7.3263 -5.3577 -5.3492 -5.2544 -5.2522 -2.0236 -2.0166 5.3587 5.3714 5.8001 5.8260 6.7003 6.7011 7.6779 7.6784 9.1358 9.1452 10.2319 10.2742 10.7098 10.7692 k = 0.0709 0.1228-0.0000 ( 9063 PWs) bands (ev): -39.1924 -39.1924 -20.7377 -20.7377 -7.3243 -7.3226 -5.3448 -5.3382 -5.2536 -5.2519 -2.0419 -2.0365 5.4175 5.4302 5.7983 5.8214 6.7206 6.7213 7.6481 7.6488 9.0637 9.0708 10.2871 10.3301 10.6854 10.7427 k = 0.0638 0.1106-0.0000 ( 9067 PWs) bands (ev): -39.1924 -39.1924 -20.7384 -20.7384 -7.3204 -7.3192 -5.3328 -5.3279 -5.2529 -5.2516 -2.0589 -2.0550 5.4748 5.4872 5.7961 5.8165 6.7398 6.7403 7.6192 7.6199 8.9949 9.0001 10.3415 10.3846 10.6672 10.7217 k = 0.0567 0.0983-0.0000 ( 9067 PWs) bands (ev): -39.1924 -39.1924 -20.7390 -20.7390 -7.3169 -7.3160 -5.3218 -5.3183 -5.2522 -5.2512 -2.0747 -2.0718 5.5299 5.5418 5.7938 5.8116 6.7575 6.7579 7.5913 7.5920 8.9301 8.9337 10.3946 10.4368 10.6546 10.7058 k = 0.0496 0.0860-0.0000 ( 9067 PWs) bands (ev): -39.1924 -39.1924 -20.7396 -20.7396 -7.3138 -7.3132 -5.3121 -5.3096 -5.2515 -5.2508 -2.0889 -2.0870 5.5818 5.5930 5.7914 5.8068 6.7736 6.7739 7.5650 7.5656 8.8700 8.8725 10.4453 10.4857 10.6470 10.6940 k = 0.0426 0.0737-0.0000 ( 9059 PWs) bands (ev): -39.1924 -39.1924 -20.7401 -20.7401 -7.3111 -7.3108 -5.3035 -5.3019 -5.2509 -5.2504 -2.1015 -2.1002 5.6298 5.6400 5.7892 5.8022 6.7879 6.7882 7.5407 7.5411 8.8156 8.8171 10.4929 10.5302 10.6437 10.6855 k = 0.0355 0.0614-0.0000 ( 9059 PWs) bands (ev): -39.1924 -39.1924 -20.7405 -20.7405 -7.3089 -7.3086 -5.2963 -5.2953 -5.2502 -5.2499 -2.1123 -2.1116 5.6728 5.6818 5.7874 5.7980 6.8004 6.8005 7.5188 7.5191 8.7676 8.7685 10.5360 10.5687 10.6442 10.6797 k = 0.0284 0.0491-0.0000 ( 9053 PWs) bands (ev): -39.1924 -39.1924 -20.7408 -20.7408 -7.3070 -7.3069 -5.2904 -5.2899 -5.2496 -5.2494 -2.1214 -2.1210 5.7098 5.7172 5.7861 5.7944 6.8107 6.8108 7.5000 7.5001 8.7270 8.7275 10.5735 10.5995 10.6485 10.6760 k = 0.0213 0.0369-0.0000 ( 9055 PWs) bands (ev): -39.1924 -39.1924 -20.7411 -20.7411 -7.3055 -7.3055 -5.2859 -5.2857 -5.2490 -5.2489 -2.1286 -2.1284 5.7397 5.7452 5.7858 5.7917 6.8189 6.8190 7.4846 7.4847 8.6945 8.6947 10.6039 10.6202 10.6571 10.6741 k = 0.0142 0.0246-0.0000 ( 9049 PWs) bands (ev): -39.1924 -39.1924 -20.7413 -20.7413 -7.3045 -7.3045 -5.2827 -5.2827 -5.2485 -5.2485 -2.1337 -2.1337 5.7610 5.7640 5.7874 5.7905 6.8248 6.8249 7.4732 7.4732 8.6708 8.6708 10.6253 10.6316 10.6678 10.6743 k = 0.0071 0.0123-0.0000 ( 9041 PWs) bands (ev): -39.1924 -39.1924 -20.7414 -20.7414 -7.3039 -7.3039 -5.2809 -5.2809 -5.2481 -5.2481 -2.1369 -2.1369 5.7722 5.7727 5.7911 5.7917 6.8284 6.8284 7.4662 7.4662 8.6563 8.6563 10.6366 10.6375 10.6756 10.6765 k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -39.1924 -39.1924 -20.7415 -20.7415 -7.3037 -7.3037 -5.2803 -5.2803 -5.2480 -5.2480 -2.1379 -2.1379 5.7749 5.7749 5.7932 5.7932 6.8296 6.8296 7.4638 7.4638 8.6514 8.6514 10.6396 10.6396 10.6782 10.6782 k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -39.1924 -39.1924 -20.7415 -20.7415 -7.3037 -7.3037 -5.2803 -5.2803 -5.2480 -5.2480 -2.1379 -2.1379 5.7749 5.7749 5.7932 5.7932 6.8296 6.8296 7.4638 7.4638 8.6514 8.6514 10.6396 10.6396 10.6782 10.6782 k = 0.0000 0.0000 0.0142 ( 9051 PWs) bands (ev): -39.1924 -39.1924 -20.7414 -20.7414 -7.3039 -7.3039 -5.2802 -5.2802 -5.2490 -5.2490 -2.1362 -2.1362 5.7756 5.7756 5.7936 5.7942 6.8082 6.8082 7.4844 7.4844 8.6550 8.6550 10.6234 10.6234 10.6522 10.6728 k = 0.0000 0.0000 0.0284 ( 9063 PWs) bands (ev): -39.1924 -39.1924 -20.7413 -20.7413 -7.3045 -7.3045 -5.2799 -5.2799 -5.2520 -5.2520 -2.1312 -2.1312 5.7776 5.7776 5.7954 5.7966 6.7508 6.7508 7.5394 7.5394 8.6654 8.6654 10.5783 10.5783 10.5997 10.6370 k = 0.0000 0.0000 0.0426 ( 9063 PWs) bands (ev): -39.1924 -39.1924 -20.7411 -20.7411 -7.3055 -7.3055 -5.2794 -5.2794 -5.2569 -5.2569 -2.1228 -2.1228 5.7809 5.7809 5.7987 5.8003 6.6700 6.6700 7.6164 7.6164 8.6828 8.6828 10.5119 10.5119 10.5283 10.5772 k = 0.0000 0.0000 0.0568 ( 9093 PWs) bands (ev): -39.1924 -39.1924 -20.7408 -20.7408 -7.3070 -7.3070 -5.2787 -5.2787 -5.2637 -5.2637 -2.1112 -2.1112 5.7855 5.7855 5.8033 5.8055 6.5756 6.5756 7.7057 7.7057 8.7068 8.7068 10.4318 10.4318 10.4447 10.5009 k = 0.0000 0.0000 0.0711 ( 9087 PWs) bands (ev): -39.1924 -39.1924 -20.7404 -20.7404 -7.3089 -7.3089 -5.2778 -5.2778 -5.2722 -5.2722 -2.0964 -2.0964 5.7914 5.7914 5.8092 5.8120 6.4734 6.4734 7.8017 7.8017 8.7372 8.7372 10.3437 10.3437 10.3538 10.4146 k = 0.0000 0.0000 0.0853 ( 9117 PWs) bands (ev): -39.1924 -39.1924 -20.7399 -20.7399 -7.3112 -7.3112 -5.2824 -5.2824 -5.2768 -5.2768 -2.0787 -2.0787 5.7984 5.7984 5.8164 5.8198 6.3667 6.3667 7.9015 7.9015 8.7738 8.7738 10.2514 10.2514 10.2592 10.3227 k = 0.0000 0.0000 0.0995 ( 9111 PWs) bands (ev): -39.1924 -39.1924 -20.7393 -20.7393 -7.3138 -7.3138 -5.2941 -5.2941 -5.2755 -5.2755 -2.0581 -2.0581 5.8066 5.8066 5.8250 5.8289 6.2574 6.2574 8.0035 8.0035 8.8160 8.8160 10.1575 10.1575 10.1630 10.2282 k = 0.0000 0.0000 0.1137 ( 9111 PWs) bands (ev): -39.1924 -39.1924 -20.7387 -20.7387 -7.3169 -7.3169 -5.3072 -5.3072 -5.2741 -5.2741 -2.0349 -2.0349 5.8157 5.8157 5.8347 5.8392 6.1471 6.1471 8.1069 8.1069 8.8634 8.8634 10.0638 10.0638 10.0669 10.1332 k = 0.0000 0.0000 0.1279 ( 9087 PWs) bands (ev): -39.1924 -39.1924 -20.7380 -20.7380 -7.3203 -7.3203 -5.3215 -5.3215 -5.2726 -5.2726 -2.0091 -2.0091 5.8250 5.8250 5.8456 5.8506 6.0369 6.0369 8.2113 8.2113 8.9155 8.9155 9.9712 9.9712 9.9720 10.0389 k = 0.0000 0.0000 0.1421 ( 9074 PWs) bands (ev): -39.1924 -39.1924 -20.7372 -20.7372 -7.3241 -7.3241 -5.3368 -5.3368 -5.2709 -5.2709 -1.9812 -1.9812 5.8317 5.8317 5.8577 5.8632 5.9305 5.9305 8.3164 8.3164 8.9718 8.9718 9.8790 9.8808 9.8808 9.9464 k = 0.0000 0.0000 0.1563 ( 9074 PWs) bands (ev): -39.1924 -39.1924 -20.7364 -20.7364 -7.3282 -7.3282 -5.3529 -5.3529 -5.2690 -5.2690 -1.9512 -1.9512 5.7962 5.7962 5.8679 5.8679 5.8707 5.8768 8.4224 8.4224 9.0318 9.0318 9.7887 9.7932 9.7932 9.8564 k = 0.0000 0.0000 0.1705 ( 9068 PWs) bands (ev): -39.1924 -39.1924 -20.7355 -20.7355 -7.3327 -7.3327 -5.3698 -5.3698 -5.2671 -5.2670 -1.9194 -1.9194 5.6955 5.6955 5.8722 5.8722 5.8847 5.8913 8.5290 8.5290 9.0950 9.0950 9.7015 9.7087 9.7087 9.7694 k = 0.0000 0.0000 0.1847 ( 9086 PWs) bands (ev): -39.1924 -39.1924 -20.7346 -20.7346 -7.3374 -7.3374 -5.3871 -5.3871 -5.2650 -5.2650 -1.8860 -1.8860 5.5887 5.5887 5.8848 5.8848 5.8995 5.9066 8.6363 8.6363 9.1610 9.1610 9.6178 9.6280 9.6280 9.6860 k = 0.0000 0.0000 0.1989 ( 9074 PWs) bands (ev): -39.1924 -39.1924 -20.7336 -20.7336 -7.3425 -7.3425 -5.4048 -5.4048 -5.2628 -5.2628 -1.8513 -1.8513 5.4824 5.4824 5.8993 5.8993 5.9151 5.9227 8.7440 8.7440 9.2297 9.2297 9.5381 9.5513 9.5513 9.6065 k = 0.0000 0.0000 0.2132 ( 9062 PWs) bands (ev): -39.1924 -39.1924 -20.7326 -20.7326 -7.3477 -7.3477 -5.4227 -5.4227 -5.2606 -5.2606 -1.8155 -1.8155 5.3776 5.3776 5.9147 5.9147 5.9314 5.9394 8.8517 8.8517 9.3009 9.3009 9.4625 9.4792 9.4792 9.5312 k = 0.0000 0.0000 0.2274 ( 9080 PWs) bands (ev): -39.1924 -39.1924 -20.7316 -20.7316 -7.3532 -7.3532 -5.4405 -5.4405 -5.2583 -5.2583 -1.7788 -1.7788 5.2749 5.2749 5.9308 5.9308 5.9482 5.9567 8.9585 8.9585 9.3736 9.3736 9.3913 9.4135 9.4135 9.4603 k = 0.0000 0.0000 0.2416 ( 9080 PWs) bands (ev): -39.1924 -39.1924 -20.7306 -20.7306 -7.3589 -7.3589 -5.4583 -5.4583 -5.2559 -5.2559 -1.7416 -1.7416 5.1745 5.1745 5.9474 5.9474 5.9654 5.9743 9.0627 9.0627 9.3249 9.3483 9.3483 9.3942 9.4550 9.4550 k = 0.0000 0.0000 0.2558 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7295 -20.7295 -7.3647 -7.3647 -5.4758 -5.4758 -5.2536 -5.2536 -1.7039 -1.7039 5.0768 5.0768 5.9642 5.9642 5.9829 5.9921 9.1600 9.1600 9.2635 9.2954 9.2954 9.3330 9.5378 9.5378 k = 0.0000 0.0000 0.2700 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7284 -20.7284 -7.3706 -7.3706 -5.4930 -5.4930 -5.2512 -5.2512 -1.6662 -1.6662 4.9820 4.9820 5.9812 5.9812 6.0005 6.0100 9.2071 9.2108 9.2108 9.2770 9.2886 9.2886 9.6274 9.6274 k = 0.0000 0.0000 0.2842 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7274 -20.7274 -7.3766 -7.3766 -5.5096 -5.5096 -5.2488 -5.2488 -1.6286 -1.6286 4.8904 4.8904 5.9981 5.9981 6.0182 6.0279 9.1561 9.1774 9.1774 9.2263 9.3644 9.3644 9.7247 9.7247 k = 0.0000 0.0000 0.2984 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7263 -20.7263 -7.3826 -7.3826 -5.5257 -5.5257 -5.2464 -5.2464 -1.5914 -1.5914 4.8023 4.8023 6.0149 6.0149 6.0357 6.0457 9.1107 9.1373 9.1373 9.1811 9.4444 9.4444 9.8302 9.8302 k = 0.0000 0.0000 0.3126 ( 9086 PWs) bands (ev): -39.1923 -39.1923 -20.7253 -20.7253 -7.3886 -7.3886 -5.5411 -5.5411 -5.2441 -5.2441 -1.5548 -1.5548 4.7178 4.7178 6.0315 6.0315 6.0530 6.0630 9.0709 9.1011 9.1011 9.1416 9.5181 9.5181 9.9436 9.9436 k = 0.0000 0.0000 0.3268 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7243 -20.7243 -7.3944 -7.3944 -5.5558 -5.5558 -5.2419 -5.2418 -1.5190 -1.5190 4.6373 4.6373 6.0475 6.0475 6.0699 6.0799 9.0370 9.0701 9.0701 9.1079 9.5850 9.5850 10.0635 10.0635 k = 0.0000 0.0000 0.3411 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7233 -20.7233 -7.4002 -7.4002 -5.5697 -5.5697 -5.2397 -5.2397 -1.4844 -1.4844 4.5610 4.5610 6.0630 6.0630 6.0862 6.0961 9.0090 9.0447 9.0447 9.0801 9.6455 9.6455 10.1881 10.1881 k = 0.0000 0.0000 0.3553 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7224 -20.7224 -7.4057 -7.4057 -5.5827 -5.5827 -5.2376 -5.2376 -1.4511 -1.4511 4.4891 4.4891 6.0779 6.0779 6.1018 6.1116 8.9870 9.0250 9.0250 9.0583 9.7003 9.7003 10.1504 10.2193 k = 0.0000 0.0000 0.3695 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7215 -20.7215 -7.4111 -7.4111 -5.5948 -5.5948 -5.2356 -5.2356 -1.4194 -1.4194 4.4219 4.4219 6.0919 6.0919 6.1167 6.1262 8.9713 9.0111 9.0111 9.0426 9.7501 9.7501 10.0525 10.1209 k = 0.0000 0.0000 0.3837 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7207 -20.7207 -7.4161 -7.4161 -5.6059 -5.6059 -5.2337 -5.2337 -1.3895 -1.3895 4.3595 4.3595 6.1050 6.1050 6.1306 6.1398 8.9617 9.0032 9.0032 9.0331 9.7952 9.7952 9.9574 10.0254 k = 0.0000 0.0000 0.3979 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7199 -20.7199 -7.4209 -7.4209 -5.6161 -5.6161 -5.2320 -5.2320 -1.3617 -1.3617 4.3023 4.3023 6.1170 6.1170 6.1436 6.1522 8.9583 9.0011 9.0011 9.0297 9.8355 9.8355 9.8654 9.9331 k = 0.0000 0.0000 0.4121 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7192 -20.7192 -7.4253 -7.4253 -5.6252 -5.6252 -5.2304 -5.2304 -1.3361 -1.3361 4.2504 4.2504 6.1280 6.1280 6.1555 6.1635 8.9612 9.0048 9.0048 9.0324 9.7767 9.8443 9.8530 9.8530 k = 0.0000 0.0000 0.4263 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7186 -20.7186 -7.4292 -7.4292 -5.6333 -5.6333 -5.2289 -5.2289 -1.3130 -1.3130 4.2041 4.2041 6.1378 6.1378 6.1661 6.1734 8.9702 9.0142 9.0142 9.0411 9.6917 9.7591 9.7720 9.7720 k = 0.0000 0.0000 0.4405 ( 9086 PWs) bands (ev): -39.1923 -39.1923 -20.7180 -20.7180 -7.4328 -7.4328 -5.6404 -5.6404 -5.2277 -5.2277 -1.2926 -1.2926 4.1635 4.1635 6.1464 6.1464 6.1756 6.1821 8.9853 9.0290 9.0290 9.0559 9.6105 9.6777 9.6923 9.6923 k = 0.0000 0.0000 0.4547 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7175 -20.7175 -7.4358 -7.4358 -5.6464 -5.6464 -5.2266 -5.2266 -1.2749 -1.2749 4.1289 4.1289 6.1538 6.1538 6.1838 6.1893 9.0063 9.0489 9.0489 9.0764 9.5335 9.6005 9.6172 9.6172 k = 0.0000 0.0000 0.4690 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7171 -20.7171 -7.4383 -7.4383 -5.6513 -5.6513 -5.2257 -5.2257 -1.2603 -1.2603 4.1003 4.1003 6.1598 6.1598 6.1906 6.1952 9.0331 9.0732 9.0732 9.1023 9.4611 9.5278 9.5475 9.5475 k = 0.0000 0.0000 0.4832 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7168 -20.7168 -7.4403 -7.4403 -5.6551 -5.6551 -5.2250 -5.2250 -1.2487 -1.2487 4.0779 4.0779 6.1645 6.1645 6.1961 6.1996 9.0654 9.1008 9.1008 9.1329 9.3942 9.4598 9.4846 9.4846 k = 0.0000 0.0000 0.4974 ( 9080 PWs) bands (ev): -39.1923 -39.1923 -20.7166 -20.7166 -7.4418 -7.4418 -5.6578 -5.6578 -5.2244 -5.2244 -1.2404 -1.2404 4.0619 4.0619 6.1679 6.1679 6.2002 6.2026 9.1024 9.1291 9.1291 9.1660 9.3350 9.3972 9.4310 9.4310 k = 0.0000 0.0000 0.5116 ( 9056 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4426 -7.4426 -5.6595 -5.6595 -5.2241 -5.2241 -1.2354 -1.2354 4.0522 4.0522 6.1699 6.1699 6.2030 6.2041 9.1429 9.1529 9.1529 9.1919 9.2933 9.3416 9.3920 9.3920 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4429 -7.4429 -5.6600 -5.6600 -5.2240 -5.2240 -1.2337 -1.2337 4.0490 4.0490 6.1706 6.1706 6.2043 6.2043 9.1630 9.1630 9.1809 9.1809 9.2988 9.2988 9.3769 9.3769 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4429 -7.4429 -5.6600 -5.6600 -5.2240 -5.2240 -1.2337 -1.2337 4.0490 4.0490 6.1706 6.1706 6.2043 6.2043 9.1630 9.1630 9.1809 9.1809 9.2988 9.2988 9.3769 9.3769 k = 0.0122 0.0070 0.5258 ( 9078 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4430 -7.4430 -5.6600 -5.6600 -5.2244 -5.2244 -1.2343 -1.2343 4.0510 4.0510 6.1679 6.1679 6.2015 6.2015 9.1667 9.1667 9.1834 9.1834 9.2898 9.2898 9.3684 9.3684 k = 0.0244 0.0141 0.5258 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7162 -20.7162 -7.4431 -7.4431 -5.6599 -5.6599 -5.2257 -5.2257 -1.2361 -1.2361 4.0571 4.0571 6.1599 6.1599 6.1933 6.1933 9.1765 9.1765 9.1879 9.1879 9.2573 9.2573 9.3598 9.3598 k = 0.0366 0.0211 0.5258 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7161 -20.7161 -7.4434 -7.4434 -5.6596 -5.6596 -5.2277 -5.2277 -1.2391 -1.2391 4.0671 4.0671 6.1466 6.1466 6.1798 6.1798 9.1555 9.1555 9.1954 9.1954 9.2370 9.2370 9.3639 9.3639 k = 0.0488 0.0282 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7158 -20.7158 -7.4437 -7.4437 -5.6593 -5.6593 -5.2305 -5.2305 -1.2433 -1.2433 4.0812 4.0812 6.1283 6.1283 6.1613 6.1613 9.0784 9.0784 9.2151 9.2151 9.2588 9.2588 9.3771 9.3771 k = 0.0610 0.0352 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7155 -20.7155 -7.4442 -7.4442 -5.6589 -5.6589 -5.2341 -5.2341 -1.2486 -1.2486 4.0991 4.0991 6.1053 6.1053 6.1384 6.1384 8.9876 8.9876 9.2387 9.2387 9.2963 9.2963 9.3966 9.3966 k = 0.0732 0.0422 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7151 -20.7151 -7.4447 -7.4447 -5.6584 -5.6584 -5.2384 -5.2384 -1.2551 -1.2551 4.1207 4.1207 6.0780 6.0780 6.1115 6.1115 8.8928 8.8928 9.2657 9.2657 9.3435 9.3435 9.4218 9.4218 k = 0.0854 0.0493 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7146 -20.7146 -7.4454 -7.4454 -5.6579 -5.6579 -5.2434 -5.2434 -1.2627 -1.2627 4.1460 4.1460 6.0466 6.0466 6.0812 6.0812 8.7972 8.7972 9.2957 9.2957 9.3978 9.3978 9.4531 9.4531 k = 0.0976 0.0563 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7141 -20.7141 -7.4461 -7.4461 -5.6572 -5.6572 -5.2491 -5.2491 -1.2713 -1.2713 4.1748 4.1748 6.0117 6.0117 6.0480 6.0480 8.7025 8.7025 9.3283 9.3283 9.4552 9.4552 9.4938 9.4938 k = 0.1098 0.0634 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7135 -20.7135 -7.4470 -7.4470 -5.6565 -5.6565 -5.2553 -5.2553 -1.2809 -1.2809 4.2070 4.2070 5.9737 5.9737 6.0125 6.0125 8.6097 8.6097 9.3630 9.3630 9.5071 9.5071 9.5515 9.5515 k = 0.1220 0.0704 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7128 -20.7128 -7.4479 -7.4479 -5.6557 -5.6557 -5.2621 -5.2621 -1.2915 -1.2915 4.2422 4.2422 5.9330 5.9330 5.9750 5.9750 8.5193 8.5193 9.3992 9.3992 9.5543 9.5543 9.6249 9.6249 k = 0.1341 0.0774 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7121 -20.7121 -7.4490 -7.4490 -5.6548 -5.6548 -5.2693 -5.2693 -1.3030 -1.3030 4.2803 4.2803 5.8903 5.8903 5.9361 5.9361 8.4321 8.4321 9.4366 9.4366 9.6029 9.6029 9.7072 9.7072 k = 0.1463 0.0845 0.5258 ( 9122 PWs) bands (ev): -39.1923 -39.1923 -20.7113 -20.7113 -7.4502 -7.4502 -5.6538 -5.6538 -5.2769 -5.2769 -1.3154 -1.3154 4.3211 4.3211 5.8460 5.8460 5.8961 5.8961 8.3482 8.3482 9.4745 9.4745 9.6548 9.6548 9.7959 9.7959 k = 0.1585 0.0915 0.5258 ( 9126 PWs) bands (ev): -39.1923 -39.1923 -20.7105 -20.7105 -7.4515 -7.4515 -5.6528 -5.6528 -5.2849 -5.2849 -1.3285 -1.3285 4.3643 4.3643 5.8005 5.8005 5.8553 5.8553 8.2680 8.2680 9.5126 9.5126 9.7107 9.7107 9.8901 9.8901 k = 0.1707 0.0986 0.5258 ( 9118 PWs) bands (ev): -39.1923 -39.1923 -20.7097 -20.7097 -7.4529 -7.4529 -5.6518 -5.6518 -5.2931 -5.2931 -1.3424 -1.3424 4.4096 4.4096 5.7543 5.7543 5.8141 5.8141 8.1919 8.1919 9.5506 9.5506 9.7705 9.7705 9.9891 9.9891 k = 0.1829 0.1056 0.5258 ( 9124 PWs) bands (ev): -39.1923 -39.1923 -20.7088 -20.7088 -7.4544 -7.4544 -5.6507 -5.6507 -5.3015 -5.3015 -1.3569 -1.3569 4.4566 4.4566 5.7078 5.7078 5.7728 5.7728 8.1200 8.1200 9.5882 9.5882 9.8345 9.8345 10.0925 10.0925 k = 0.1951 0.1127 0.5258 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7079 -20.7079 -7.4560 -7.4560 -5.6496 -5.6496 -5.3101 -5.3101 -1.3720 -1.3720 4.5051 4.5051 5.6613 5.6613 5.7316 5.7316 8.0526 8.0526 9.6252 9.6252 9.9024 9.9024 10.1999 10.1999 k = 0.2073 0.1197 0.5258 ( 9114 PWs) bands (ev): -39.1923 -39.1923 -20.7070 -20.7070 -7.4576 -7.4576 -5.6485 -5.6485 -5.3186 -5.3186 -1.3876 -1.3876 4.5547 4.5547 5.6151 5.6151 5.6908 5.6908 7.9898 7.9898 9.6613 9.6613 9.9744 9.9744 10.3108 10.3108 k = 0.2195 0.1267 0.5258 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7060 -20.7060 -7.4594 -7.4594 -5.6474 -5.6474 -5.3272 -5.3272 -1.4035 -1.4035 4.6049 4.6049 5.5695 5.5695 5.6505 5.6505 7.9319 7.9319 9.6964 9.6964 10.0503 10.0503 10.4249 10.4249 k = 0.2317 0.1338 0.5258 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7050 -20.7050 -7.4612 -7.4612 -5.6464 -5.6464 -5.3356 -5.3356 -1.4198 -1.4198 4.6554 4.6554 5.5248 5.5248 5.6109 5.6109 7.8791 7.8791 9.7304 9.7304 10.1301 10.1301 10.5419 10.5419 k = 0.2439 0.1408 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.7040 -20.7040 -7.4632 -7.4632 -5.6454 -5.6454 -5.3438 -5.3438 -1.4363 -1.4363 4.7057 4.7057 5.4812 5.4812 5.5723 5.5723 7.8315 7.8315 9.7633 9.7633 10.2137 10.2137 10.6615 10.6615 k = 0.2561 0.1479 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.7030 -20.7030 -7.4651 -7.4651 -5.6445 -5.6445 -5.3518 -5.3518 -1.4529 -1.4529 4.7555 4.7555 5.4389 5.4389 5.5347 5.5347 7.7893 7.7893 9.7950 9.7950 10.3010 10.3010 10.7833 10.7833 k = 0.2683 0.1549 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.7021 -20.7021 -7.4671 -7.4671 -5.6437 -5.6437 -5.3595 -5.3595 -1.4695 -1.4695 4.8043 4.8043 5.3980 5.3980 5.4984 5.4984 7.7525 7.7525 9.8254 9.8254 10.3920 10.3920 10.9070 10.9070 k = 0.2805 0.1619 0.5258 ( 9094 PWs) bands (ev): -39.1922 -39.1922 -20.7011 -20.7011 -7.4692 -7.4692 -5.6430 -5.6430 -5.3668 -5.3668 -1.4860 -1.4860 4.8516 4.8516 5.3587 5.3587 5.4633 5.4633 7.7213 7.7213 9.8546 9.8546 10.4863 10.4863 11.0322 11.0322 k = 0.2927 0.1690 0.5258 ( 9094 PWs) bands (ev): -39.1922 -39.1922 -20.7001 -20.7001 -7.4713 -7.4713 -5.6424 -5.6424 -5.3738 -5.3738 -1.5024 -1.5024 4.8971 4.8971 5.3213 5.3213 5.4297 5.4297 7.6956 7.6956 9.8824 9.8824 10.5841 10.5841 11.1586 11.1586 k = 0.3049 0.1760 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6992 -20.6992 -7.4733 -7.4733 -5.6420 -5.6420 -5.3802 -5.3802 -1.5185 -1.5185 4.9402 4.9402 5.2858 5.2858 5.3976 5.3976 7.6754 7.6754 9.9090 9.9090 10.6850 10.6850 11.2857 11.2857 k = 0.3171 0.1831 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6983 -20.6983 -7.4754 -7.4754 -5.6417 -5.6417 -5.3862 -5.3862 -1.5342 -1.5342 4.9806 4.9806 5.2526 5.2526 5.3671 5.3671 7.6606 7.6606 9.9342 9.9342 10.7890 10.7890 11.4132 11.4132 k = 0.3293 0.1901 0.5258 ( 9076 PWs) bands (ev): -39.1922 -39.1922 -20.6974 -20.6974 -7.4774 -7.4774 -5.6416 -5.6416 -5.3917 -5.3917 -1.5495 -1.5495 5.0176 5.0176 5.2219 5.2219 5.3384 5.3384 7.6510 7.6510 9.9580 9.9580 10.8957 10.8957 11.5406 11.5406 k = 0.3415 0.1971 0.5258 ( 9076 PWs) bands (ev): -39.1922 -39.1922 -20.6965 -20.6965 -7.4794 -7.4794 -5.6417 -5.6417 -5.3966 -5.3966 -1.5642 -1.5642 5.0503 5.0503 5.1946 5.1946 5.3113 5.3113 7.6462 7.6462 9.9804 9.9804 11.0050 11.0050 11.6672 11.6672 k = 0.3537 0.2042 0.5258 ( 9080 PWs) bands (ev): -39.1922 -39.1922 -20.6957 -20.6957 -7.4814 -7.4814 -5.6419 -5.6419 -5.4010 -5.4010 -1.5782 -1.5782 5.0765 5.0765 5.1729 5.1729 5.2861 5.2861 7.6459 7.6459 10.0015 10.0015 11.1165 11.1165 11.7925 11.7925 k = 0.3659 0.2112 0.5258 ( 9080 PWs) bands (ev): -39.1922 -39.1922 -20.6949 -20.6949 -7.4832 -7.4832 -5.6422 -5.6422 -5.4050 -5.4050 -1.5915 -1.5915 5.0901 5.0901 5.1627 5.1627 5.2629 5.2629 7.6496 7.6496 10.0210 10.0210 11.2299 11.2299 11.9157 11.9157 k = 0.3780 0.2183 0.5258 ( 9076 PWs) bands (ev): -39.1922 -39.1922 -20.6942 -20.6942 -7.4850 -7.4850 -5.6427 -5.6427 -5.4084 -5.4084 -1.6039 -1.6039 5.0858 5.0858 5.1692 5.1692 5.2416 5.2416 7.6566 7.6566 10.0391 10.0391 11.3446 11.3446 12.0360 12.0360 k = 0.3902 0.2253 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6936 -20.6936 -7.4866 -7.4866 -5.6433 -5.6433 -5.4113 -5.4113 -1.6155 -1.6155 5.0718 5.0718 5.1840 5.1840 5.2228 5.2228 7.6664 7.6664 10.0556 10.0556 11.4601 11.4601 12.1524 12.1524 k = 0.4024 0.2323 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6930 -20.6930 -7.4882 -7.4882 -5.6439 -5.6439 -5.4138 -5.4138 -1.6260 -1.6260 5.0557 5.0557 5.1955 5.1955 5.2106 5.2106 7.6780 7.6780 10.0705 10.0705 11.5754 11.5754 12.2637 12.2637 k = 0.4146 0.2394 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6924 -20.6924 -7.4896 -7.4896 -5.6445 -5.6445 -5.4159 -5.4159 -1.6355 -1.6355 5.0402 5.0402 5.1863 5.1863 5.2197 5.2197 7.6909 7.6909 10.0839 10.0839 11.6895 11.6895 12.3684 12.3684 k = 0.4268 0.2464 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6920 -20.6920 -7.4908 -7.4908 -5.6452 -5.6452 -5.4176 -5.4176 -1.6438 -1.6438 5.0263 5.0263 5.1735 5.1735 5.2325 5.2325 7.7041 7.7041 10.0955 10.0955 11.8007 11.8007 12.4650 12.4650 k = 0.4390 0.2535 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6915 -20.6915 -7.4918 -7.4918 -5.6458 -5.6458 -5.4190 -5.4190 -1.6510 -1.6510 5.0143 5.0143 5.1623 5.1623 5.2435 5.2435 7.7168 7.7168 10.1054 10.1054 11.9069 11.9069 12.5516 12.5516 k = 0.4512 0.2605 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6912 -20.6912 -7.4927 -7.4927 -5.6463 -5.6463 -5.4200 -5.4200 -1.6569 -1.6569 5.0043 5.0043 5.1530 5.1530 5.2526 5.2526 7.7284 7.7284 10.1136 10.1136 12.0050 12.0050 12.6261 12.6261 k = 0.4634 0.2676 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6909 -20.6909 -7.4934 -7.4934 -5.6467 -5.6467 -5.4208 -5.4208 -1.6616 -1.6616 4.9965 4.9965 5.1457 5.1457 5.2595 5.2595 7.7382 7.7382 10.1201 10.1201 12.0908 12.0908 12.6867 12.6867 k = 0.4756 0.2746 0.5258 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6908 -20.6908 -7.4939 -7.4939 -5.6471 -5.6471 -5.4214 -5.4214 -1.6649 -1.6649 4.9909 4.9909 5.1405 5.1405 5.2643 5.2643 7.7456 7.7456 10.1247 10.1247 12.1588 12.1588 12.7312 12.7312 k = 0.4878 0.2816 0.5258 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4942 -7.4942 -5.6473 -5.6473 -5.4217 -5.4217 -1.6670 -1.6670 4.9875 4.9875 5.1373 5.1373 5.2673 5.2673 7.7502 7.7502 10.1274 10.1274 12.2032 12.2032 12.7585 12.7585 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4943 -7.4943 -5.6474 -5.6474 -5.4218 -5.4218 -1.6676 -1.6676 4.9864 4.9864 5.1363 5.1363 5.2682 5.2682 7.7517 7.7517 10.1283 10.1283 12.2187 12.2187 12.7676 12.7676 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4943 -7.4943 -5.6474 -5.6474 -5.4218 -5.4218 -1.6676 -1.6676 4.9864 4.9864 5.1363 5.1363 5.2682 5.2682 7.7517 7.7517 10.1283 10.1283 12.2187 12.2187 12.7676 12.7676 k = 0.4931 0.3007 0.5258 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4945 -7.4942 -5.6472 -5.6472 -5.4225 -5.4217 -1.6678 -1.6678 4.9718 4.9774 5.1441 5.1506 5.2660 5.2735 7.7486 7.7557 10.1287 10.1314 12.2180 12.2233 12.7668 12.7675 k = 0.4861 0.3127 0.5258 ( 9098 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4947 -7.4940 -5.6466 -5.6466 -5.4239 -5.4223 -1.6684 -1.6683 4.9419 4.9503 5.1680 5.1788 5.2676 5.2819 7.7462 7.7605 10.1325 10.1378 12.2212 12.2319 12.7647 12.7662 k = 0.4792 0.3248 0.5258 ( 9110 PWs) bands (ev): -39.1922 -39.1922 -20.6905 -20.6905 -7.4950 -7.4939 -5.6456 -5.6456 -5.4260 -5.4235 -1.6694 -1.6692 4.9054 4.9149 5.1968 5.2121 5.2741 5.2934 7.7448 7.7662 10.1396 10.1477 12.2282 12.2445 12.7591 12.7620 k = 0.4722 0.3368 0.5258 ( 9098 PWs) bands (ev): -39.1922 -39.1922 -20.6904 -20.6904 -7.4952 -7.4937 -5.6442 -5.6442 -5.4286 -5.4254 -1.6707 -1.6705 4.8662 4.8763 5.2228 5.2459 5.2883 5.3085 7.7442 7.7728 10.1500 10.1607 12.2390 12.2609 12.7314 12.7367 k = 0.4653 0.3488 0.5258 ( 9094 PWs) bands (ev): -39.1922 -39.1922 -20.6903 -20.6903 -7.4955 -7.4937 -5.6424 -5.6424 -5.4318 -5.4279 -1.6723 -1.6720 4.8261 4.8365 5.2417 5.2773 5.3121 5.3283 7.7446 7.7804 10.1636 10.1770 12.2530 12.2811 12.6539 12.6577 k = 0.4583 0.3608 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6902 -20.6902 -7.4958 -7.4936 -5.6403 -5.6403 -5.4356 -5.4309 -1.6742 -1.6739 4.7861 4.7965 5.2554 5.3045 5.3426 5.3534 7.7462 7.7891 10.1803 10.1962 12.2696 12.3048 12.5582 12.5601 k = 0.4514 0.3729 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6900 -20.6900 -7.4961 -7.4936 -5.6378 -5.6378 -5.4399 -5.4345 -1.6765 -1.6761 4.7466 4.7570 5.2670 5.3280 5.3756 5.3825 7.7489 7.7990 10.1997 10.2183 12.2858 12.3312 12.4566 12.4593 k = 0.4444 0.3849 0.5258 ( 9070 PWs) bands (ev): -39.1922 -39.1922 -20.6899 -20.6899 -7.4964 -7.4935 -5.6350 -5.6350 -5.4447 -5.4385 -1.6790 -1.6786 4.7080 4.7185 5.2783 5.3497 5.4088 5.4132 7.7531 7.8102 10.2218 10.2429 12.2822 12.3341 12.3765 12.3802 k = 0.4375 0.3969 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6897 -20.6897 -7.4967 -7.4935 -5.6319 -5.6318 -5.4500 -5.4430 -1.6817 -1.6813 4.6707 4.6811 5.2899 5.3709 5.4413 5.4436 7.7586 7.8229 10.2461 10.2698 12.2089 12.2332 12.3730 12.4022 k = 0.4306 0.4090 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6895 -20.6895 -7.4971 -7.4936 -5.6285 -5.6284 -5.4556 -5.4479 -1.6846 -1.6841 4.6349 4.6452 5.3017 5.3918 5.4723 5.4727 7.7657 7.8370 10.2725 10.2987 12.1068 12.1244 12.3981 12.4391 k = 0.4236 0.4210 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6893 -20.6893 -7.4974 -7.4936 -5.6249 -5.6246 -5.4616 -5.4532 -1.6877 -1.6872 4.6007 4.6110 5.3138 5.4127 5.5002 5.5015 7.7744 7.8525 10.3004 10.3290 12.0015 12.0164 12.4311 12.4797 k = 0.4167 0.4330 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6891 -20.6891 -7.4978 -7.4937 -5.6210 -5.6206 -5.4678 -5.4587 -1.6909 -1.6903 4.5685 4.5787 5.3259 5.4332 5.5256 5.5287 7.7846 7.8696 10.3294 10.3604 11.8974 11.9106 12.4682 12.5233 k = 0.4097 0.4450 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6889 -20.6889 -7.4981 -7.4938 -5.6169 -5.6164 -5.4742 -5.4645 -1.6942 -1.6936 4.5383 4.5484 5.3379 5.4532 5.5489 5.5538 7.7965 7.8880 10.3591 10.3924 11.7964 11.8081 12.5084 12.5696 k = 0.4028 0.4571 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6887 -20.6887 -7.4985 -7.4939 -5.6127 -5.6119 -5.4808 -5.4703 -1.6975 -1.6968 4.5103 4.5204 5.3495 5.4725 5.5698 5.5765 7.8098 7.9075 10.3888 10.4243 11.6996 11.7099 12.5510 12.6182 k = 0.3958 0.4691 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6885 -20.6885 -7.4988 -7.4941 -5.6084 -5.6074 -5.4874 -5.4763 -1.7007 -1.7000 4.4847 4.4946 5.3606 5.4906 5.5884 5.5970 7.8243 7.9280 10.4180 10.4555 11.6081 11.6169 12.5956 12.6687 k = 0.3889 0.4811 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6883 -20.6883 -7.4992 -7.4942 -5.6040 -5.6026 -5.4940 -5.4822 -1.7039 -1.7031 4.4614 4.4713 5.3709 5.5075 5.6047 5.6150 7.8397 7.9490 10.4461 10.4855 11.5228 11.5301 12.6415 12.7199 k = 0.3819 0.4932 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6881 -20.6881 -7.4995 -7.4944 -5.5997 -5.5979 -5.5006 -5.4880 -1.7069 -1.7061 4.4407 4.4504 5.3802 5.5228 5.6186 5.6306 7.8557 7.9701 10.4724 10.5136 11.4445 11.4502 12.6879 12.7680 k = 0.3750 0.5052 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6879 -20.6879 -7.4998 -7.4946 -5.5954 -5.5931 -5.5069 -5.4935 -1.7097 -1.7089 4.4225 4.4322 5.3885 5.5364 5.6302 5.6438 7.8716 7.9907 10.4965 10.5392 11.3742 11.3784 12.7333 12.8009 k = 0.3681 0.5172 0.5258 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6878 -20.6878 -7.5001 -7.4947 -5.5914 -5.5884 -5.5130 -5.4987 -1.7122 -1.7114 4.4071 4.4167 5.3957 5.5481 5.6397 5.6548 7.8869 8.0101 10.5177 10.5617 11.3128 11.3154 12.7749 12.8204 k = 0.3611 0.5292 0.5258 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6876 -20.6876 -7.5004 -7.4949 -5.5878 -5.5840 -5.5187 -5.5033 -1.7144 -1.7136 4.3943 4.4039 5.4016 5.5578 5.6472 5.6634 7.9010 8.0275 10.5356 10.5807 11.2611 11.2623 12.8088 12.8370 k = 0.3542 0.5413 0.5258 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.6875 -20.6875 -7.5006 -7.4950 -5.5846 -5.5800 -5.5236 -5.5072 -1.7162 -1.7154 4.3844 4.3939 5.4062 5.5655 5.6526 5.6700 7.9130 8.0423 10.5498 10.5957 11.2199 11.2199 12.8334 12.8523 k = 0.3472 0.5533 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5007 -7.4951 -5.5822 -5.5766 -5.5277 -5.5102 -1.7176 -1.7167 4.3772 4.3868 5.4095 5.5709 5.6563 5.6745 7.9224 8.0536 10.5601 10.6066 11.1890 11.1899 12.8507 12.8655 k = 0.3403 0.5653 0.5258 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5008 -7.4952 -5.5807 -5.5744 -5.5303 -5.5121 -1.7184 -1.7176 4.3729 4.3824 5.4115 5.5742 5.6584 5.6771 7.9284 8.0608 10.5662 10.6131 11.1702 11.1717 12.8617 12.8748 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5009 -7.4952 -5.5802 -5.5736 -5.5312 -5.5127 -1.7187 -1.7179 4.3715 4.3810 5.4122 5.5753 5.6591 5.6779 7.9305 8.0633 10.5683 10.6153 11.1638 11.1656 12.8658 12.8784 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5009 -7.4952 -5.5802 -5.5736 -5.5312 -5.5127 -1.7187 -1.7179 4.3715 4.3810 5.4122 5.5753 5.6591 5.6779 7.9305 8.0633 10.5683 10.6153 11.1638 11.1656 12.8658 12.8784 k = 0.3262 0.5651 0.5258 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5008 -7.4952 -5.5807 -5.5744 -5.5303 -5.5121 -1.7184 -1.7176 4.3730 4.3825 5.4115 5.5742 5.6585 5.6771 7.9282 8.0606 10.5662 10.6131 11.1704 11.1719 12.8609 12.8740 k = 0.3191 0.5528 0.5258 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6875 -20.6875 -7.5007 -7.4951 -5.5822 -5.5765 -5.5277 -5.5102 -1.7174 -1.7165 4.3775 4.3870 5.4094 5.5708 5.6567 5.6748 7.9212 8.0524 10.5600 10.6066 11.1899 11.1906 12.8451 12.8598 k = 0.3121 0.5405 0.5258 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6876 -20.6876 -7.5005 -7.4949 -5.5844 -5.5795 -5.5239 -5.5073 -1.7156 -1.7148 4.3850 4.3945 5.4060 5.5651 5.6541 5.6712 7.9095 8.0388 10.5500 10.5960 11.2209 11.2216 12.8166 12.8346 k = 0.3050 0.5282 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6877 -20.6877 -7.5001 -7.4946 -5.5871 -5.5830 -5.5194 -5.5036 -1.7131 -1.7122 4.3954 4.4050 5.4012 5.5572 5.6507 5.6664 7.8934 8.0201 10.5363 10.5818 11.2616 11.2643 12.7753 12.7982 k = 0.2979 0.5159 0.5258 ( 9076 PWs) bands (ev): -39.1922 -39.1922 -20.6879 -20.6879 -7.4997 -7.4943 -5.5902 -5.5867 -5.5143 -5.4993 -1.7097 -1.7089 4.4088 4.4185 5.3950 5.5471 5.6468 5.6608 7.8733 7.9967 10.5195 10.5641 11.3105 11.3160 12.7237 12.7510 k = 0.2908 0.5036 0.5258 ( 9080 PWs) bands (ev): -39.1922 -39.1922 -20.6882 -20.6882 -7.4991 -7.4939 -5.5935 -5.5904 -5.5089 -5.4946 -1.7054 -1.7047 4.4251 4.4349 5.3873 5.5347 5.6425 5.6544 7.8498 7.9695 10.4997 10.5435 11.3649 11.3742 12.6660 12.6940 k = 0.2837 0.4914 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6885 -20.6885 -7.4985 -7.4933 -5.5968 -5.5940 -5.5032 -5.4895 -1.7003 -1.6996 4.4443 4.4542 5.3781 5.5201 5.6380 5.6475 7.8237 7.9392 10.4772 10.5202 11.4207 11.4350 12.6057 12.6287 k = 0.2766 0.4791 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6888 -20.6888 -7.4976 -7.4927 -5.6001 -5.5975 -5.4973 -5.4841 -1.6943 -1.6936 4.4664 4.4763 5.3672 5.5033 5.6334 5.6403 7.7957 7.9067 10.4525 10.4945 11.4724 11.4934 12.5430 12.5565 k = 0.2695 0.4668 0.5258 ( 9094 PWs) bands (ev): -39.1922 -39.1922 -20.6892 -20.6892 -7.4967 -7.4919 -5.6034 -5.6009 -5.4912 -5.4785 -1.6874 -1.6867 4.4912 4.5013 5.3545 5.4842 5.6289 5.6331 7.7668 7.8730 10.4258 10.4669 11.5133 11.5426 12.4748 12.4785 k = 0.2624 0.4545 0.5258 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6897 -20.6897 -7.4956 -7.4910 -5.6065 -5.6041 -5.4850 -5.4727 -1.6795 -1.6788 4.5187 4.5290 5.3399 5.4627 5.6247 5.6260 7.7379 7.8390 10.3973 10.4375 11.5362 11.5748 12.3951 12.3985 k = 0.2553 0.4422 0.5258 ( 9100 PWs) bands (ev): -39.1922 -39.1922 -20.6902 -20.6902 -7.4944 -7.4900 -5.6095 -5.6072 -5.4787 -5.4667 -1.6707 -1.6701 4.5490 4.5594 5.3232 5.4388 5.6193 5.6208 7.7097 7.8055 10.3674 10.4066 11.5356 11.5831 12.3071 12.3149 k = 0.2482 0.4299 0.5258 ( 9104 PWs) bands (ev): -39.1922 -39.1922 -20.6908 -20.6908 -7.4931 -7.4888 -5.6125 -5.6101 -5.4722 -5.4606 -1.6611 -1.6605 4.5818 4.5924 5.3042 5.4123 5.6133 5.6176 7.6832 7.7735 10.3362 10.3745 11.5103 11.5646 12.2149 12.2257 k = 0.2411 0.4177 0.5258 ( 9112 PWs) bands (ev): -39.1922 -39.1922 -20.6914 -20.6914 -7.4916 -7.4876 -5.6152 -5.6128 -5.4655 -5.4543 -1.6505 -1.6500 4.6172 4.6280 5.2827 5.3832 5.6081 5.6151 7.6590 7.7438 10.3040 10.3414 11.4631 11.5211 12.1193 12.1320 k = 0.2340 0.4054 0.5258 ( 9100 PWs) bands (ev): -39.1922 -39.1922 -20.6920 -20.6920 -7.4901 -7.4862 -5.6179 -5.6154 -5.4586 -5.4478 -1.6392 -1.6386 4.6550 4.6661 5.2585 5.3514 5.6040 5.6135 7.6379 7.7170 10.2708 10.3073 11.3988 11.4580 12.0206 12.0348 k = 0.2270 0.3931 0.5258 ( 9106 PWs) bands (ev): -39.1922 -39.1922 -20.6927 -20.6927 -7.4884 -7.4848 -5.6204 -5.6179 -5.4515 -5.4411 -1.6270 -1.6265 4.6952 4.7065 5.2316 5.3169 5.6012 5.6130 7.6204 7.6938 10.2369 10.2726 11.3222 11.3805 11.9193 11.9347 k = 0.2199 0.3808 0.5258 ( 9112 PWs) bands (ev): -39.1922 -39.1922 -20.6935 -20.6935 -7.4866 -7.4832 -5.6228 -5.6203 -5.4443 -5.4343 -1.6140 -1.6135 4.7377 4.7492 5.2018 5.2797 5.5998 5.6136 7.6072 7.6749 10.2023 10.2372 11.2369 11.2934 11.8158 11.8321 k = 0.2128 0.3685 0.5258 ( 9108 PWs) bands (ev): -39.1922 -39.1922 -20.6943 -20.6943 -7.4847 -7.4816 -5.6251 -5.6226 -5.4368 -5.4273 -1.6003 -1.5999 4.7824 4.7941 5.1692 5.2398 5.5999 5.6156 7.5986 7.6606 10.1671 10.2012 11.1460 11.1999 11.7104 11.7276 k = 0.2057 0.3562 0.5258 ( 9108 PWs) bands (ev): -39.1922 -39.1922 -20.6951 -20.6951 -7.4828 -7.4798 -5.6273 -5.6248 -5.4291 -5.4200 -1.5860 -1.5856 4.8292 4.8410 5.1338 5.1974 5.6018 5.6189 7.5949 7.6513 10.1315 10.1649 11.0514 11.1025 11.6034 11.6213 k = 0.1986 0.3440 0.5258 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6960 -20.6960 -7.4807 -7.4780 -5.6294 -5.6270 -5.4212 -5.4126 -1.5710 -1.5707 4.8779 4.8896 5.0960 5.1525 5.6054 5.6239 7.5965 7.6475 10.0954 10.1281 10.9548 11.0029 11.4950 11.5136 k = 0.1915 0.3317 0.5258 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6969 -20.6969 -7.4787 -7.4762 -5.6314 -5.6291 -5.4130 -5.4050 -1.5555 -1.5552 4.9285 4.9393 5.0563 5.1053 5.6108 5.6305 7.6035 7.6492 10.0590 10.0909 10.8572 10.9024 11.3855 11.4047 k = 0.1844 0.3194 0.5258 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6979 -20.6979 -7.4765 -7.4743 -5.6334 -5.6311 -5.4047 -5.3971 -1.5396 -1.5394 4.9808 4.9823 5.0228 5.0562 5.6182 5.6388 7.6160 7.6568 10.0222 10.0535 10.7597 10.8020 11.2751 11.2949 k = 0.1773 0.3071 0.5258 ( 9100 PWs) bands (ev): -39.1922 -39.1922 -20.6988 -20.6988 -7.4744 -7.4723 -5.6353 -5.6331 -5.3961 -5.3891 -1.5233 -1.5231 4.9602 5.0046 5.0354 5.0537 5.6275 5.6489 7.6341 7.6701 9.9850 10.0156 10.6630 10.7025 11.1640 11.1844 k = 0.1702 0.2948 0.5258 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6998 -20.6998 -7.4723 -7.4704 -5.6371 -5.6350 -5.3873 -5.3809 -1.5067 -1.5065 4.9148 4.9525 5.0905 5.1076 5.6388 5.6609 7.6579 7.6893 9.9475 9.9775 10.5676 10.6045 11.0525 11.0734 k = 0.1631 0.2825 0.5258 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.7008 -20.7008 -7.4701 -7.4684 -5.6388 -5.6368 -5.3783 -5.3724 -1.4899 -1.4897 4.8664 4.8989 5.1471 5.1642 5.6521 5.6748 7.6871 7.7144 9.9096 9.9390 10.4741 10.5085 10.9407 10.9621 k = 0.1560 0.2702 0.5258 ( 9100 PWs) bands (ev): -39.1922 -39.1922 -20.7018 -20.7018 -7.4680 -7.4665 -5.6405 -5.6387 -5.3692 -5.3639 -1.4730 -1.4729 4.8164 4.8444 5.2050 5.2224 5.6674 5.6906 7.7218 7.7453 9.8714 9.9002 10.3828 10.4149 10.8290 10.8509 k = 0.1489 0.2580 0.5258 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7028 -20.7028 -7.4659 -7.4646 -5.6421 -5.6404 -5.3600 -5.3552 -1.4560 -1.4559 4.7653 4.7894 5.2637 5.2816 5.6846 5.7083 7.7618 7.7818 9.8328 9.8609 10.2941 10.3240 10.7176 10.7400 k = 0.1418 0.2457 0.5258 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7038 -20.7038 -7.4639 -7.4627 -5.6437 -5.6421 -5.3507 -5.3463 -1.4391 -1.4390 4.7137 4.7343 5.3232 5.3417 5.7038 5.7279 7.8071 7.8239 9.7938 9.8213 10.2082 10.2363 10.6067 10.6296 k = 0.1348 0.2334 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7048 -20.7048 -7.4619 -7.4609 -5.6452 -5.6438 -5.3413 -5.3375 -1.4224 -1.4223 4.6619 4.6793 5.3833 5.4024 5.7248 5.7494 7.8575 7.8714 9.7544 9.7813 10.1256 10.1519 10.4968 10.5201 k = 0.1277 0.2211 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7058 -20.7058 -7.4600 -7.4591 -5.6466 -5.6454 -5.3319 -5.3286 -1.4059 -1.4058 4.6103 4.6249 5.4436 5.4635 5.7476 5.7727 7.9129 7.9242 9.7147 9.7409 10.0463 10.0710 10.3880 10.4118 k = 0.1206 0.2088 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7068 -20.7068 -7.4582 -7.4574 -5.6480 -5.6469 -5.3226 -5.3197 -1.3897 -1.3896 4.5591 4.5713 5.5039 5.5246 5.7721 5.7977 7.9730 7.9820 9.6747 9.7002 9.9705 9.9939 10.2809 10.3051 k = 0.1135 0.1965 0.5258 ( 9114 PWs) bands (ev): -39.1923 -39.1923 -20.7078 -20.7078 -7.4564 -7.4558 -5.6493 -5.6484 -5.3133 -5.3108 -1.3739 -1.3739 4.5089 4.5190 5.5639 5.5855 5.7982 5.8242 8.0377 8.0448 9.6344 9.6591 9.8985 9.9207 10.1757 10.2003 k = 0.1064 0.1843 0.5258 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7087 -20.7087 -7.4548 -7.4542 -5.6505 -5.6497 -5.3042 -5.3021 -1.3586 -1.3586 4.4599 4.4681 5.6234 5.6458 5.8257 5.8522 8.1069 8.1122 9.5939 9.6178 9.8303 9.8515 10.0729 10.0979 k = 0.0993 0.1720 0.5258 ( 9118 PWs) bands (ev): -39.1923 -39.1923 -20.7096 -20.7096 -7.4532 -7.4528 -5.6517 -5.6510 -5.2953 -5.2936 -1.3439 -1.3439 4.4124 4.4190 5.6820 5.7053 5.8543 5.8813 8.1804 8.1841 9.5534 9.5764 9.7660 9.7864 9.9730 9.9983 k = 0.0922 0.1597 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7105 -20.7105 -7.4518 -7.4514 -5.6528 -5.6523 -5.2867 -5.2853 -1.3299 -1.3298 4.3668 4.3721 5.7392 5.7635 5.8840 5.9114 8.2579 8.2603 9.5131 9.5351 9.7057 9.7255 9.8764 9.9022 k = 0.0851 0.1474 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7113 -20.7113 -7.4504 -7.4502 -5.6538 -5.6534 -5.2784 -5.2772 -1.3165 -1.3165 4.3234 4.3274 5.7948 5.8200 5.9143 5.9422 8.3393 8.3406 9.4731 9.4941 9.6494 9.6689 9.7838 9.8100 k = 0.0780 0.1351 0.5258 ( 9116 PWs) bands (ev): -39.1923 -39.1923 -20.7120 -20.7120 -7.4492 -7.4490 -5.6548 -5.6545 -5.2705 -5.2696 -1.3040 -1.3040 4.2823 4.2854 5.8482 5.8743 5.9449 5.9734 8.4243 8.4247 9.4338 9.4537 9.5970 9.6164 9.6957 9.7226 k = 0.0709 0.1228 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7128 -20.7128 -7.4481 -7.4479 -5.6557 -5.6554 -5.2630 -5.2623 -1.2923 -1.2923 4.2439 4.2462 5.8992 5.9260 5.9757 6.0045 8.5122 8.5126 9.3955 9.4142 9.5479 9.5680 9.6129 9.6409 k = 0.0638 0.1106 0.5258 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7134 -20.7134 -7.4471 -7.4470 -5.6565 -5.6563 -5.2560 -5.2555 -1.2816 -1.2816 4.2084 4.2101 5.9471 5.9745 6.0061 6.0351 8.6028 8.6038 9.3586 9.3761 9.5011 9.5214 9.5385 9.5668 k = 0.0567 0.0983 0.5258 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7140 -20.7140 -7.4462 -7.4461 -5.6572 -5.6571 -5.2496 -5.2493 -1.2718 -1.2718 4.1761 4.1773 5.9915 6.0189 6.0363 6.0648 8.6961 8.6975 9.3236 9.3397 9.4532 9.4603 9.4892 9.5044 k = 0.0496 0.0860 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7146 -20.7146 -7.4454 -7.4454 -5.6579 -5.6578 -5.2439 -5.2436 -1.2631 -1.2631 4.1471 4.1478 6.0319 6.0567 6.0674 6.0931 8.7914 8.7931 9.2910 9.3056 9.3970 9.4010 9.4537 9.4575 k = 0.0426 0.0737 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7150 -20.7150 -7.4447 -7.4447 -5.6584 -5.6584 -5.2387 -5.2386 -1.2554 -1.2554 4.1215 4.1220 6.0679 6.0859 6.1008 6.1193 8.8876 8.8895 9.2613 9.2740 9.3408 9.3485 9.4231 9.4236 k = 0.0355 0.0614 0.5258 ( 9120 PWs) bands (ev): -39.1923 -39.1923 -20.7155 -20.7155 -7.4442 -7.4442 -5.6589 -5.6589 -5.2343 -5.2342 -1.2489 -1.2489 4.0997 4.0999 6.0990 6.1101 6.1317 6.1431 8.9832 8.9851 9.2350 9.2454 9.2932 9.3012 9.3966 9.3985 k = 0.0284 0.0491 0.5258 ( 9104 PWs) bands (ev): -39.1923 -39.1923 -20.7158 -20.7158 -7.4437 -7.4437 -5.6593 -5.6593 -5.2307 -5.2306 -1.2434 -1.2434 4.0816 4.0817 6.1248 6.1307 6.1576 6.1637 9.0750 9.0767 9.2126 9.2197 9.2564 9.2624 9.3765 9.3787 k = 0.0213 0.0369 0.5258 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7161 -20.7161 -7.4434 -7.4434 -5.6596 -5.6596 -5.2278 -5.2278 -1.2392 -1.2392 4.0674 4.0674 6.1450 6.1475 6.1781 6.1807 9.1538 9.1546 9.1948 9.1970 9.2358 9.2384 9.3632 9.3651 k = 0.0142 0.0246 0.5258 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7162 -20.7162 -7.4431 -7.4431 -5.6599 -5.6599 -5.2257 -5.2257 -1.2362 -1.2362 4.0572 4.0572 6.1593 6.1601 6.1927 6.1935 9.1753 9.1783 9.1862 9.1892 9.2564 9.2571 9.3592 9.3603 k = 0.0071 0.0123 0.5258 ( 9076 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4430 -7.4430 -5.6600 -5.6600 -5.2245 -5.2245 -1.2343 -1.2343 4.0510 4.0510 6.1678 6.1679 6.2014 6.2015 9.1666 9.1669 9.1832 9.1835 9.2896 9.2898 9.3682 9.3684 k = 0.0000 0.0000 0.5258 ( 9062 PWs) bands (ev): -39.1923 -39.1923 -20.7164 -20.7164 -7.4429 -7.4429 -5.6600 -5.6600 -5.2240 -5.2240 -1.2337 -1.2337 4.0490 4.0490 6.1706 6.1706 6.2043 6.2043 9.1630 9.1630 9.1809 9.1809 9.2988 9.2988 9.3769 9.3769 k = 0.5000 0.2887 0.5258 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4943 -7.4943 -5.6474 -5.6474 -5.4218 -5.4218 -1.6676 -1.6676 4.9864 4.9864 5.1363 5.1363 5.2682 5.2682 7.7517 7.7517 10.1283 10.1283 12.2187 12.2187 12.7676 12.7676 k = 0.5000 0.2887 0.5116 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6906 -20.6906 -7.4949 -7.4935 -5.6496 -5.6447 -5.4226 -5.4211 -1.6694 -1.6650 4.9722 4.9861 5.1373 5.1377 5.2637 5.2883 7.7492 7.7554 10.1229 10.1259 12.2088 12.2194 12.7571 12.7677 k = 0.5000 0.2887 0.4974 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6908 -20.6908 -7.4953 -7.4925 -5.6515 -5.6416 -5.4235 -5.4203 -1.6704 -1.6616 4.9477 4.9707 5.1408 5.1415 5.2755 5.3195 7.7479 7.7603 10.1096 10.1154 12.1903 12.2109 12.7372 12.7573 k = 0.5000 0.2887 0.4832 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6910 -20.6910 -7.4954 -7.4913 -5.6529 -5.6382 -5.4244 -5.4197 -1.6705 -1.6575 4.9173 4.9438 5.1467 5.1477 5.2997 5.3577 7.7477 7.7663 10.0889 10.0972 12.1638 12.1934 12.7098 12.7370 k = 0.5000 0.2887 0.4690 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6913 -20.6913 -7.4954 -7.4899 -5.6540 -5.6345 -5.4253 -5.4191 -1.6698 -1.6526 4.8839 4.9101 5.1550 5.1564 5.3318 5.3997 7.7488 7.7736 10.0612 10.0717 12.1303 12.1675 12.6765 12.7078 k = 0.5000 0.2887 0.4547 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6917 -20.6917 -7.4951 -7.4883 -5.6546 -5.6305 -5.4261 -5.4184 -1.6683 -1.6470 4.8490 4.8727 5.1657 5.1674 5.3685 5.4437 7.7511 7.7820 10.0273 10.0394 12.0907 12.1341 12.6391 12.6706 k = 0.5000 0.2887 0.4405 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6921 -20.6921 -7.4946 -7.4866 -5.6549 -5.6264 -5.4268 -5.4177 -1.6661 -1.6407 4.8138 4.8336 5.1787 5.1808 5.4077 5.4885 7.7547 7.7918 9.9879 10.0010 12.0461 12.0941 12.5987 12.6256 k = 0.5000 0.2887 0.4263 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.6927 -20.6927 -7.4939 -7.4848 -5.6549 -5.6223 -5.4272 -5.4169 -1.6631 -1.6339 4.7788 4.7940 5.1939 5.1963 5.4481 5.5335 7.7597 7.8027 9.9439 9.9575 11.9974 12.0487 12.5558 12.5731 k = 0.5000 0.2887 0.4121 ( 9092 PWs) bands (ev): -39.1922 -39.1922 -20.6933 -20.6933 -7.4931 -7.4828 -5.6546 -5.6181 -5.4273 -5.4159 -1.6595 -1.6265 4.7444 4.7545 5.2113 5.2141 5.4890 5.5779 7.7659 7.8148 9.8964 9.9097 11.9456 11.9991 12.5111 12.5145 k = 0.5000 0.2887 0.3979 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6939 -20.6939 -7.4920 -7.4808 -5.6541 -5.6142 -5.4269 -5.4146 -1.6552 -1.6187 4.7107 4.7156 5.2307 5.2339 5.5298 5.6213 7.7734 7.8281 9.8465 9.8588 11.8914 11.9461 12.4521 12.4646 k = 0.5000 0.2887 0.3837 ( 9070 PWs) bands (ev): -39.1922 -39.1922 -20.6947 -20.6947 -7.4909 -7.4786 -5.6534 -5.6105 -5.4259 -5.4130 -1.6503 -1.6105 4.6775 4.6781 5.2522 5.2557 5.5700 5.6633 7.7821 7.8422 9.7953 9.8060 11.8356 11.8907 12.3883 12.4164 k = 0.5000 0.2887 0.3695 ( 9070 PWs) bands (ev): -39.1922 -39.1922 -20.6955 -20.6955 -7.4896 -7.4765 -5.6526 -5.6072 -5.4242 -5.4111 -1.6449 -1.6020 4.6404 4.6464 5.2755 5.2794 5.6094 5.7036 7.7918 7.8571 9.7441 9.7524 11.7787 11.8336 12.3247 12.3663 k = 0.5000 0.2887 0.3553 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.6963 -20.6963 -7.4881 -7.4743 -5.6517 -5.6045 -5.4217 -5.4086 -1.6390 -1.5933 4.6044 4.6159 5.3006 5.3049 5.6478 5.7420 7.8022 7.8723 9.6941 9.6996 11.7212 11.7755 12.2623 12.3145 k = 0.5000 0.2887 0.3411 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6972 -20.6972 -7.4866 -7.4721 -5.6509 -5.6025 -5.4182 -5.4056 -1.6328 -1.5845 4.5696 4.5865 5.3274 5.3320 5.6848 5.7782 7.8130 7.8875 9.6466 9.6488 11.6636 11.7170 12.2018 12.2614 k = 0.5000 0.2887 0.3268 ( 9098 PWs) bands (ev): -39.1922 -39.1922 -20.6981 -20.6981 -7.4850 -7.4700 -5.6502 -5.6012 -5.4137 -5.4020 -1.6261 -1.5756 4.5361 4.5582 5.3556 5.3605 5.7206 5.8123 7.8236 7.9019 9.6014 9.6031 11.6061 11.6583 12.1434 12.2077 k = 0.5000 0.2887 0.3126 ( 9094 PWs) bands (ev): -39.1922 -39.1922 -20.6991 -20.6991 -7.4834 -7.4679 -5.6496 -5.6006 -5.4083 -5.3978 -1.6192 -1.5668 4.5039 4.5310 5.3851 5.3904 5.7548 5.8440 7.8335 7.9148 9.5591 9.5648 11.5492 11.5999 12.0872 12.1541 k = 0.5000 0.2887 0.2984 ( 9096 PWs) bands (ev): -39.1922 -39.1922 -20.7000 -20.7000 -7.4817 -7.4659 -5.6492 -5.6008 -5.4018 -5.3929 -1.6121 -1.5581 4.4731 4.5048 5.4158 5.4214 5.7876 5.8735 7.8420 7.9255 9.5232 9.5331 11.4930 11.5421 12.0333 12.1013 k = 0.5000 0.2887 0.2842 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.7010 -20.7010 -7.4799 -7.4639 -5.6491 -5.6017 -5.3945 -5.3874 -1.6048 -1.5496 4.4436 4.4796 5.4474 5.4534 5.8190 5.9007 7.8482 7.9331 9.4952 9.5093 11.4377 11.4852 11.9817 12.0497 k = 0.5000 0.2887 0.2700 ( 9104 PWs) bands (ev): -39.1922 -39.1922 -20.7020 -20.7020 -7.4782 -7.4621 -5.6491 -5.6033 -5.3863 -5.3811 -1.5974 -1.5414 4.4154 4.4554 5.4799 5.4861 5.8489 5.9260 7.8515 7.9367 9.4764 9.4946 11.3837 11.4293 11.9323 11.9995 k = 0.5000 0.2887 0.2558 ( 9102 PWs) bands (ev): -39.1922 -39.1922 -20.7030 -20.7030 -7.4765 -7.4604 -5.6494 -5.6055 -5.3775 -5.3743 -1.5900 -1.5335 4.3886 4.4320 5.5129 5.5194 5.8775 5.9493 7.8513 7.9356 9.4679 9.4898 11.3310 11.3747 11.8851 11.9509 k = 0.5000 0.2887 0.2416 ( 9102 PWs) bands (ev): -39.1922 -39.1922 -20.7041 -20.7041 -7.4747 -7.4588 -5.6499 -5.6082 -5.3681 -5.3669 -1.5826 -1.5261 4.3631 4.4095 5.5463 5.5530 5.9049 5.9711 7.8469 7.9293 9.4705 9.4956 11.2798 11.3215 11.8399 11.9037 k = 0.5000 0.2887 0.2274 ( 9106 PWs) bands (ev): -39.1922 -39.1922 -20.7050 -20.7050 -7.4730 -7.4574 -5.6506 -5.6112 -5.3590 -5.3583 -1.5752 -1.5191 4.3391 4.3877 5.5798 5.5867 5.9312 5.9914 7.8383 7.9176 9.4845 9.5124 11.2303 11.2699 11.7967 11.8582 k = 0.5000 0.2887 0.2132 ( 9110 PWs) bands (ev): -39.1923 -39.1923 -20.7060 -20.7060 -7.4714 -7.4561 -5.6514 -5.6145 -5.3506 -5.3483 -1.5680 -1.5126 4.3164 4.3668 5.6132 5.6203 5.9565 6.0106 7.8253 7.9006 9.5100 9.5401 11.1827 11.2202 11.7556 11.8142 k = 0.5000 0.2887 0.1989 ( 9114 PWs) bands (ev): -39.1923 -39.1923 -20.7070 -20.7070 -7.4697 -7.4550 -5.6524 -5.6181 -5.3420 -5.3382 -1.5608 -1.5067 4.2951 4.3465 5.6462 5.6534 5.9809 6.0288 7.8084 7.8789 9.5464 9.5785 11.1371 11.1723 11.7163 11.7718 k = 0.5000 0.2887 0.1847 ( 9112 PWs) bands (ev): -39.1923 -39.1923 -20.7079 -20.7079 -7.4682 -7.4540 -5.6535 -5.6217 -5.3332 -5.3282 -1.5539 -1.5013 4.2753 4.3270 5.6787 5.6859 6.0044 6.0463 7.7880 7.8532 9.5932 9.6269 11.0937 11.1266 11.6791 11.7311 k = 0.5000 0.2887 0.1705 ( 9118 PWs) bands (ev): -39.1923 -39.1923 -20.7088 -20.7088 -7.4666 -7.4531 -5.6547 -5.6255 -5.3243 -5.3183 -1.5471 -1.4966 4.2569 4.3083 5.7103 5.7174 6.0271 6.0632 7.7648 7.8243 9.6493 9.6846 11.0527 11.0832 11.6438 11.6921 k = 0.5000 0.2887 0.1563 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7096 -20.7096 -7.4652 -7.4525 -5.6558 -5.6292 -5.3155 -5.3088 -1.5405 -1.4926 4.2401 4.2903 5.7408 5.7477 6.0490 6.0796 7.7395 7.7931 9.7137 9.7504 11.0141 11.0423 11.6106 11.6549 k = 0.5000 0.2887 0.1421 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7104 -20.7104 -7.4638 -7.4519 -5.6570 -5.6329 -5.3068 -5.2997 -1.5342 -1.4891 4.2248 4.2732 5.7699 5.7765 6.0700 6.0956 7.7129 7.7606 9.7854 9.8235 10.9783 11.0040 11.5796 11.6196 k = 0.5000 0.2887 0.1279 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7111 -20.7111 -7.4624 -7.4515 -5.6580 -5.6364 -5.2985 -5.2912 -1.5282 -1.4864 4.2111 4.2569 5.7973 5.8036 6.0901 6.1110 7.6859 7.7278 9.8633 9.9027 10.9454 10.9686 11.5508 11.5864 k = 0.5000 0.2887 0.1137 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7118 -20.7118 -7.4611 -7.4513 -5.6589 -5.6398 -5.2905 -5.2834 -1.5224 -1.4842 4.1990 4.2417 5.8228 5.8286 6.1090 6.1259 7.6592 7.6956 9.9460 9.9867 10.9154 10.9361 11.5245 11.5554 k = 0.5000 0.2887 0.0995 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7124 -20.7124 -7.4599 -7.4512 -5.6596 -5.6431 -5.2831 -5.2763 -1.5170 -1.4828 4.1887 4.2275 5.8460 5.8514 6.1267 6.1400 7.6337 7.6646 10.0324 10.0742 10.8887 10.9069 11.5007 11.5267 k = 0.5000 0.2887 0.0853 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7129 -20.7129 -7.4588 -7.4512 -5.6602 -5.6461 -5.2764 -5.2701 -1.5118 -1.4819 4.1801 4.2145 5.8669 5.8716 6.1428 6.1530 7.6100 7.6358 10.1210 10.1635 10.8654 10.8809 11.4796 11.5004 k = 0.5000 0.2887 0.0711 ( 9092 PWs) bands (ev): -39.1923 -39.1923 -20.7134 -20.7134 -7.4577 -7.4513 -5.6606 -5.6488 -5.2704 -5.2649 -1.5070 -1.4817 4.1732 4.2027 5.8850 5.8890 6.1572 6.1648 7.5888 7.6098 10.2101 10.2525 10.8456 10.8585 11.4608 11.4762 k = 0.5000 0.2887 0.0568 ( 9082 PWs) bands (ev): -39.1923 -39.1923 -20.7137 -20.7137 -7.4567 -7.4515 -5.6607 -5.6513 -5.2652 -5.2606 -1.5026 -1.4820 4.1682 4.1924 5.9002 5.9035 6.1695 6.1750 7.5708 7.5873 10.2972 10.3381 10.8295 10.8398 11.4423 11.4528 k = 0.5000 0.2887 0.0426 ( 9106 PWs) bands (ev): -39.1923 -39.1923 -20.7140 -20.7140 -7.4558 -7.4519 -5.6605 -5.6535 -5.2609 -5.2574 -1.4985 -1.4829 4.1650 4.1834 5.9124 5.9149 6.1795 6.1833 7.5566 7.5687 10.3788 10.4159 10.8172 10.8248 11.4053 11.4246 k = 0.5000 0.2887 0.0284 ( 9098 PWs) bands (ev): -39.1923 -39.1923 -20.7142 -20.7142 -7.4549 -7.4523 -5.6601 -5.6555 -5.2577 -5.2552 -1.4948 -1.4843 4.1637 4.1761 5.9213 5.9230 6.1869 6.1893 7.5466 7.5546 10.4497 10.4793 10.8087 10.8138 11.3499 11.3802 k = 0.5000 0.2887 0.0142 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4541 -7.4528 -5.6594 -5.6571 -5.2554 -5.2542 -1.4915 -1.4862 4.1641 4.1704 5.9268 5.9277 6.1917 6.1928 7.5412 7.5452 10.5023 10.5192 10.8042 10.8067 11.3128 11.3326 k = 0.5000 0.2887-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7144 -20.7144 -7.4534 -7.4534 -5.6584 -5.6584 -5.2542 -5.2542 -1.4886 -1.4886 4.1664 4.1664 5.9290 5.9290 6.1936 6.1936 7.5407 7.5407 10.5275 10.5275 10.8035 10.8035 11.3065 11.3065 k = 0.3333 0.5774-0.0000 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4890 -7.4365 -5.7601 -5.5934 -5.3313 -5.2797 -1.4505 -1.3114 4.3203 4.3375 5.1564 5.2945 6.2463 6.2554 8.9385 8.9801 9.0152 9.0492 9.9435 9.9511 10.1859 10.2423 k = 0.3333 0.5774 0.0142 ( 9096 PWs) bands (ev): -39.1923 -39.1923 -20.7110 -20.7110 -7.4890 -7.4366 -5.7597 -5.5932 -5.3318 -5.2803 -1.4510 -1.3120 4.3225 4.3397 5.1549 5.2926 6.2440 6.2533 8.8984 8.9146 9.0841 9.0933 9.9460 9.9536 10.1911 10.2477 k = 0.3333 0.5774 0.0284 ( 9090 PWs) bands (ev): -39.1923 -39.1923 -20.7108 -20.7108 -7.4889 -7.4368 -5.7586 -5.5928 -5.3334 -5.2821 -1.4524 -1.3141 4.3292 4.3463 5.1503 5.2868 6.2370 6.2471 8.8321 8.8378 9.1712 9.1713 9.9534 9.9610 10.2068 10.2637 k = 0.3333 0.5774 0.0426 ( 9102 PWs) bands (ev): -39.1923 -39.1923 -20.7106 -20.7106 -7.4889 -7.4373 -5.7567 -5.5921 -5.3361 -5.2852 -1.4547 -1.3175 4.3403 4.3573 5.1427 5.2771 6.2255 6.2368 8.7642 8.7649 9.2579 9.2621 9.9657 9.9735 10.2327 10.2902 k = 0.3333 0.5774 0.0568 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7103 -20.7103 -7.4888 -7.4378 -5.7541 -5.5911 -5.3399 -5.2893 -1.4579 -1.3222 4.3557 4.3726 5.1322 5.2638 6.2098 6.2228 8.6941 8.7003 9.3494 9.3562 9.9830 9.9910 10.2685 10.3268 k = 0.3333 0.5774 0.0711 ( 9108 PWs) bands (ev): -39.1923 -39.1923 -20.7100 -20.7100 -7.4887 -7.4386 -5.7508 -5.5899 -5.3446 -5.2946 -1.4620 -1.3282 4.3754 4.3921 5.1189 5.2469 6.1902 6.2053 8.6277 8.6393 9.4448 9.4532 10.0052 10.0134 10.3139 10.3731 k = 0.3333 0.5774 0.0853 ( 9093 PWs) bands (ev): -39.1923 -39.1923 -20.7095 -20.7095 -7.4887 -7.4395 -5.7468 -5.5884 -5.3502 -5.3010 -1.4669 -1.3355 4.3992 4.4156 5.1028 5.2266 6.1671 6.1848 8.5651 8.5821 9.5437 9.5529 10.0324 10.0409 10.3682 10.4287 k = 0.3333 0.5774 0.0995 ( 9099 PWs) bands (ev): -39.1923 -39.1923 -20.7090 -20.7090 -7.4886 -7.4405 -5.7421 -5.5866 -5.3568 -5.3084 -1.4727 -1.3441 4.4269 4.4429 5.0843 5.2031 6.1410 6.1615 8.5062 8.5288 9.6456 9.6550 10.0645 10.0735 10.4311 10.4928 k = 0.3333 0.5774 0.1137 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.7084 -20.7084 -7.4885 -7.4417 -5.7367 -5.5846 -5.3641 -5.3167 -1.4792 -1.3538 4.4584 4.4740 5.0634 5.1767 6.1122 6.1359 8.4511 8.4794 9.7503 9.7594 10.1014 10.1112 10.5018 10.5649 k = 0.3333 0.5774 0.1279 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.7077 -20.7077 -7.4885 -7.4431 -5.7307 -5.5824 -5.3722 -5.3259 -1.4865 -1.3646 4.4935 4.5086 5.0405 5.1477 6.0812 6.1085 8.3997 8.4338 9.8576 9.8656 10.1432 10.1541 10.5797 10.6443 k = 0.3333 0.5774 0.1421 ( 9081 PWs) bands (ev): -39.1922 -39.1922 -20.7070 -20.7070 -7.4884 -7.4446 -5.7241 -5.5800 -5.3810 -5.3358 -1.4945 -1.3765 4.5319 4.5463 5.0156 5.1163 6.0486 6.0796 8.3518 8.3918 9.9672 9.9732 10.1899 10.2024 10.6641 10.7301 k = 0.3333 0.5774 0.1563 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.7062 -20.7062 -7.4884 -7.4463 -5.7170 -5.5773 -5.3903 -5.3464 -1.5032 -1.3893 4.5734 4.5868 4.9893 5.0828 6.0147 6.0498 8.3075 8.3535 10.0788 10.0815 10.2413 10.2566 10.7541 10.8215 k = 0.3333 0.5774 0.1705 ( 9099 PWs) bands (ev): -39.1922 -39.1922 -20.7054 -20.7054 -7.4885 -7.4480 -5.7094 -5.5745 -5.4001 -5.3576 -1.5124 -1.4030 4.6177 4.6297 4.9619 5.0475 5.9800 6.0192 8.2666 8.3185 10.1892 10.1923 10.2974 10.3178 10.8489 10.9175 k = 0.3333 0.5774 0.1847 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.7045 -20.7045 -7.4886 -7.4500 -5.7013 -5.5716 -5.4103 -5.3693 -1.5221 -1.4176 4.6646 4.6742 4.9341 5.0108 5.9449 5.9884 8.2290 8.2868 10.2929 10.3075 10.3580 10.3890 10.9476 11.0170 k = 0.3333 0.5774 0.1989 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.7036 -20.7036 -7.4887 -7.4520 -5.6928 -5.5685 -5.4207 -5.3813 -1.5323 -1.4329 4.7136 4.7190 4.9073 4.9730 5.9096 5.9577 8.1946 8.2582 10.3874 10.4231 10.4241 10.4751 11.0489 11.1180 k = 0.3333 0.5774 0.2132 ( 9099 PWs) bands (ev): -39.1922 -39.1922 -20.7027 -20.7027 -7.4889 -7.4542 -5.6839 -5.5653 -5.4314 -5.3936 -1.5429 -1.4487 4.7598 4.7646 4.8856 4.9343 5.8747 5.9272 8.1631 8.2324 10.4718 10.4923 10.5418 10.5766 11.1509 11.2172 k = 0.3333 0.5774 0.2274 ( 9099 PWs) bands (ev): -39.1922 -39.1922 -20.7017 -20.7017 -7.4892 -7.4564 -5.6748 -5.5620 -5.4422 -5.4061 -1.5538 -1.4651 4.7827 4.8170 4.8828 4.8952 5.8403 5.8973 8.1344 8.2094 10.5520 10.5654 10.6606 10.6871 11.2498 11.3057 k = 0.3333 0.5774 0.2416 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.7007 -20.7007 -7.4896 -7.4588 -5.6654 -5.5586 -5.4529 -5.4187 -1.5649 -1.4819 4.7744 4.8559 4.8707 4.9122 5.8068 5.8682 8.1085 8.1888 10.6323 10.6420 10.7802 10.8019 11.3354 11.3598 k = 0.3333 0.5774 0.2558 ( 9069 PWs) bands (ev): -39.1922 -39.1922 -20.6997 -20.6997 -7.4900 -7.4612 -5.6558 -5.5552 -5.4636 -5.4312 -1.5762 -1.4990 4.7502 4.8166 4.9251 4.9584 5.7743 5.8400 8.0850 8.1706 10.7139 10.7214 10.9004 10.9189 11.3507 11.3799 k = 0.3333 0.5774 0.2700 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6987 -20.6987 -7.4905 -7.4637 -5.6461 -5.5518 -5.4742 -5.4437 -1.5876 -1.5162 4.7214 4.7778 4.9799 5.0099 5.7431 5.8130 8.0639 8.1544 10.7969 10.8027 11.0208 11.0370 11.2996 11.3588 k = 0.3333 0.5774 0.2842 ( 9078 PWs) bands (ev): -39.1922 -39.1922 -20.6977 -20.6977 -7.4910 -7.4662 -5.6364 -5.5484 -5.4845 -5.4559 -1.5990 -1.5335 4.6913 4.7396 5.0346 5.0633 5.7134 5.7872 8.0450 8.1402 10.8805 10.8846 11.1410 11.1559 11.2354 11.3025 k = 0.3333 0.5774 0.2984 ( 9060 PWs) bands (ev): -39.1922 -39.1922 -20.6967 -20.6967 -7.4916 -7.4688 -5.6267 -5.5450 -5.4946 -5.4679 -1.6102 -1.5507 4.6610 4.7023 5.0889 5.1173 5.6854 5.7627 8.0282 8.1278 10.9634 10.9645 11.1700 11.2269 11.2705 11.2750 k = 0.3333 0.5774 0.3126 ( 9054 PWs) bands (ev): -39.1922 -39.1922 -20.6958 -20.6958 -7.4923 -7.4713 -5.6171 -5.5417 -5.5042 -5.4795 -1.6214 -1.5676 4.6312 4.6661 5.1421 5.1711 5.6594 5.7397 8.0132 8.1170 11.0321 11.0435 11.1151 11.1644 11.3857 11.3941 k = 0.3333 0.5774 0.3268 ( 9066 PWs) bands (ev): -39.1922 -39.1922 -20.6948 -20.6948 -7.4930 -7.4738 -5.6077 -5.5384 -5.5135 -5.4907 -1.6322 -1.5843 4.6022 4.6313 5.1937 5.2241 5.6355 5.7181 7.9999 8.1076 11.0214 11.0984 11.1178 11.1351 11.5058 11.5129 k = 0.3333 0.5774 0.3411 ( 9075 PWs) bands (ev): -39.1922 -39.1922 -20.6939 -20.6939 -7.4938 -7.4763 -5.5986 -5.5353 -5.5223 -5.5013 -1.6428 -1.6004 4.5743 4.5980 5.2430 5.2759 5.6142 5.6980 7.9882 8.0995 10.9663 11.0350 11.1827 11.1932 11.6258 11.6309 k = 0.3333 0.5774 0.3553 ( 9081 PWs) bands (ev): -39.1922 -39.1922 -20.6930 -20.6930 -7.4945 -7.4787 -5.5897 -5.5323 -5.5305 -5.5114 -1.6529 -1.6160 4.5477 4.5664 5.2891 5.3260 5.5960 5.6795 7.9780 8.0926 10.9105 10.9752 11.2341 11.2420 11.7453 11.7480 k = 0.3333 0.5774 0.3695 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.6922 -20.6922 -7.4953 -7.4811 -5.5812 -5.5382 -5.5294 -5.5209 -1.6626 -1.6308 4.5226 4.5368 5.3310 5.3739 5.5816 5.6626 7.9691 8.0867 10.8577 10.9194 11.2688 11.2749 11.8637 11.8638 k = 0.3333 0.5774 0.3837 ( 9075 PWs) bands (ev): -39.1922 -39.1922 -20.6914 -20.6914 -7.4961 -7.4833 -5.5732 -5.5454 -5.5297 -5.5267 -1.6716 -1.6448 4.4991 4.5093 5.3668 5.4194 5.5725 5.6472 7.9614 8.0817 10.8087 10.8678 11.2860 11.2907 11.9780 11.9812 k = 0.3333 0.5774 0.3979 ( 9087 PWs) bands (ev): -39.1922 -39.1922 -20.6907 -20.6907 -7.4969 -7.4854 -5.5658 -5.5519 -5.5378 -5.5242 -1.6801 -1.6579 4.4775 4.4839 5.3946 5.4618 5.5703 5.6333 7.9548 8.0776 10.7639 10.8206 11.2879 11.2915 12.0910 12.0972 k = 0.3333 0.5774 0.4121 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.6900 -20.6900 -7.4976 -7.4873 -5.5589 -5.5577 -5.5452 -5.5219 -1.6878 -1.6699 4.4578 4.4609 5.4125 5.5010 5.5763 5.6210 7.9491 8.0741 10.7234 10.7781 11.2783 11.2811 12.2028 12.2113 k = 0.3333 0.5774 0.4263 ( 9099 PWs) bands (ev): -39.1922 -39.1922 -20.6894 -20.6894 -7.4983 -7.4891 -5.5630 -5.5527 -5.5517 -5.5198 -1.6948 -1.6807 4.4402 4.4404 5.4213 5.5365 5.5897 5.6101 7.9444 8.0713 10.6875 10.7403 11.2616 11.2640 12.3133 12.3230 k = 0.3333 0.5774 0.4405 ( 9099 PWs) bands (ev): -39.1922 -39.1922 -20.6889 -20.6889 -7.4989 -7.4906 -5.5675 -5.5575 -5.5471 -5.5180 -1.7010 -1.6903 4.4223 4.4248 5.4235 5.5680 5.6008 5.6075 7.9405 8.0690 10.6561 10.7074 11.2416 11.2436 12.4220 12.4315 k = 0.3333 0.5774 0.4547 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6884 -20.6884 -7.4995 -7.4920 -5.5714 -5.5623 -5.5424 -5.5164 -1.7063 -1.6986 4.4070 4.4115 5.4222 5.5930 5.5953 5.6262 7.9373 8.0671 10.6294 10.6794 11.2210 11.2229 12.5278 12.5357 k = 0.3333 0.5774 0.4690 ( 9114 PWs) bands (ev): -39.1922 -39.1922 -20.6880 -20.6880 -7.5000 -7.4931 -5.5745 -5.5664 -5.5384 -5.5151 -1.7108 -1.7055 4.3943 4.4006 5.4195 5.5866 5.6179 5.6436 7.9347 8.0657 10.6075 10.6564 11.2020 11.2038 12.6288 12.6336 k = 0.3333 0.5774 0.4832 ( 9102 PWs) bands (ev): -39.1922 -39.1922 -20.6878 -20.6878 -7.5004 -7.4940 -5.5770 -5.5695 -5.5353 -5.5140 -1.7142 -1.7109 4.3843 4.3921 5.4166 5.5817 5.6358 5.6581 7.9328 8.0646 10.5904 10.6384 11.1860 11.1877 12.7217 12.7222 k = 0.3333 0.5774 0.4974 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6875 -20.6875 -7.5006 -7.4947 -5.5788 -5.5718 -5.5331 -5.5133 -1.7167 -1.7147 4.3772 4.3859 5.4143 5.5781 5.6487 5.6689 7.9315 8.0639 10.5781 10.6256 11.1739 11.1756 12.7962 12.8011 k = 0.3333 0.5774 0.5116 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5008 -7.4951 -5.5798 -5.5732 -5.5317 -5.5129 -1.7182 -1.7171 4.3729 4.3822 5.4127 5.5760 5.6565 5.6756 7.9307 8.0635 10.5708 10.6178 11.1664 11.1681 12.8472 12.8574 k = 0.3333 0.5774 0.5258 ( 9090 PWs) bands (ev): -39.1922 -39.1922 -20.6874 -20.6874 -7.5009 -7.4952 -5.5802 -5.5736 -5.5312 -5.5127 -1.7187 -1.7179 4.3715 4.3810 5.4122 5.5753 5.6591 5.6779 7.9305 8.0633 10.5683 10.6153 11.1638 11.1656 12.8658 12.8784 Writing output data file BaLiP.save init_run : 3.70s CPU 13.52s WALL ( 1 calls) electrons : 455.31s CPU 461.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.23s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 455.29s CPU 460.76s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.99s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.58s WALL ( 1 calls) newd : 0.60s CPU 0.66s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.17s WALL ( 344 calls) cegterg : 405.38s CPU 407.64s WALL ( 738 calls) Called by sum_band: Called by *egterg: h_psi : 295.94s CPU 302.18s WALL ( 12203 calls) s_psi : 15.38s CPU 15.96s WALL ( 12203 calls) g_psi : 0.78s CPU 0.89s WALL ( 11121 calls) cdiaghg : 53.07s CPU 50.72s WALL ( 11465 calls) cegterg:over : 26.54s CPU 23.98s WALL ( 11121 calls) cegterg:upda : 6.63s CPU 10.06s WALL ( 11121 calls) cegterg:last : 6.10s CPU 6.97s WALL ( 2158 calls) Called by h_psi: h_psi:vloc : 266.01s CPU 271.13s WALL ( 12203 calls) h_psi:vnl : 29.62s CPU 30.24s WALL ( 12203 calls) add_vuspsi : 8.30s CPU 12.01s WALL ( 12203 calls) General routines calbec : 21.26s CPU 18.13s WALL ( 12203 calls) fft : 0.35s CPU 1.07s WALL ( 15 calls) fftw : 254.20s CPU 256.44s WALL ( 653800 calls) davcio : 0.07s CPU 1.67s WALL ( 688 calls) Parallel routines fft_scatter : 138.29s CPU 136.51s WALL ( 653815 calls) PWSCF : 8m29.14s CPU 10m 2.04s WALL This run was terminated on: 19:39:19 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=