Program PWSCF v.5.1.1 starts on 28Jun2015 at 16:58:48 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: ./LiI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 34 20 6 1792 859 131 Max 35 21 8 1797 877 138 Sum 1639 1003 295 86089 41661 6435 bravais-lattice index = 14 lattice parameter (alat) = 8.5302 a.u. unit-cell volume = 870.6168 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.530223 celldm(2)= 1.000000 celldm(3)= 1.619628 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 1.619628 ) 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 0.617426 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 299 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033445 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033445 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033445 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033445 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033445 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033445 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033445 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033445 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033445 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033445 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033445 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033445 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033445 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033445 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033445 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033445 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033445 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033445 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033445 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033445 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033445 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033445 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033445 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033445 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033445 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033445 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033445 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033445 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033445 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033445 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033445 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033445 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033445 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033445 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033445 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033445 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033445 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033445 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033445 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033445 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033445 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033445 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033445 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033445 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033445 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033445 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033445 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033445 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033445 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033445 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033445 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033445 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033445 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033445 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033445 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033445 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033445 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033445 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033445 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033445 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0033445 k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0033445 k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0033445 k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0033445 k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0033445 k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0033445 k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0033445 k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0033445 k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0033445 k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0033445 k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0033445 k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0033445 k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0033445 k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0033445 k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0033445 k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0033445 k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0033445 k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0033445 k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0033445 k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0033445 k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0033445 k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0033445 k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0033445 k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0033445 k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0033445 k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0033445 k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0033445 k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0033445 k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0033445 k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0033445 k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0033445 k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0033445 k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0033445 k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0033445 k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0033445 k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0033445 k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0033445 k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0033445 k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0033445 k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0033445 k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0033445 k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0033445 k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0033445 k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0033445 k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0140324), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.0280648), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.0420972), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.0561296), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.0701620), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.0841944), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.0982268), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.1122592), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.1262916), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.1403240), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.1543564), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.1683889), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.1824213), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.1964537), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.2104861), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.2245185), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.2385509), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.2525833), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.2666157), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.2806481), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.2946805), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.3087129), wk = 0.0033445 k( 139) = ( 0.0000000 0.0000000 0.3087129), wk = 0.0033445 k( 140) = ( 0.0121951 0.0070409 0.3087129), wk = 0.0033445 k( 141) = ( 0.0243902 0.0140817 0.3087129), wk = 0.0033445 k( 142) = ( 0.0365854 0.0211226 0.3087129), wk = 0.0033445 k( 143) = ( 0.0487805 0.0281634 0.3087129), wk = 0.0033445 k( 144) = ( 0.0609756 0.0352043 0.3087129), wk = 0.0033445 k( 145) = ( 0.0731707 0.0422451 0.3087129), wk = 0.0033445 k( 146) = ( 0.0853658 0.0492860 0.3087129), wk = 0.0033445 k( 147) = ( 0.0975610 0.0563269 0.3087129), wk = 0.0033445 k( 148) = ( 0.1097561 0.0633677 0.3087129), wk = 0.0033445 k( 149) = ( 0.1219512 0.0704086 0.3087129), wk = 0.0033445 k( 150) = ( 0.1341463 0.0774494 0.3087129), wk = 0.0033445 k( 151) = ( 0.1463415 0.0844903 0.3087129), wk = 0.0033445 k( 152) = ( 0.1585366 0.0915311 0.3087129), wk = 0.0033445 k( 153) = ( 0.1707317 0.0985720 0.3087129), wk = 0.0033445 k( 154) = ( 0.1829268 0.1056129 0.3087129), wk = 0.0033445 k( 155) = ( 0.1951219 0.1126537 0.3087129), wk = 0.0033445 k( 156) = ( 0.2073171 0.1196946 0.3087129), wk = 0.0033445 k( 157) = ( 0.2195122 0.1267354 0.3087129), wk = 0.0033445 k( 158) = ( 0.2317073 0.1337763 0.3087129), wk = 0.0033445 k( 159) = ( 0.2439024 0.1408171 0.3087129), wk = 0.0033445 k( 160) = ( 0.2560976 0.1478580 0.3087129), wk = 0.0033445 k( 161) = ( 0.2682927 0.1548989 0.3087129), wk = 0.0033445 k( 162) = ( 0.2804878 0.1619397 0.3087129), wk = 0.0033445 k( 163) = ( 0.2926829 0.1689806 0.3087129), wk = 0.0033445 k( 164) = ( 0.3048781 0.1760214 0.3087129), wk = 0.0033445 k( 165) = ( 0.3170732 0.1830623 0.3087129), wk = 0.0033445 k( 166) = ( 0.3292683 0.1901031 0.3087129), wk = 0.0033445 k( 167) = ( 0.3414634 0.1971440 0.3087129), wk = 0.0033445 k( 168) = ( 0.3536585 0.2041849 0.3087129), wk = 0.0033445 k( 169) = ( 0.3658537 0.2112257 0.3087129), wk = 0.0033445 k( 170) = ( 0.3780488 0.2182666 0.3087129), wk = 0.0033445 k( 171) = ( 0.3902439 0.2253074 0.3087129), wk = 0.0033445 k( 172) = ( 0.4024390 0.2323483 0.3087129), wk = 0.0033445 k( 173) = ( 0.4146341 0.2393891 0.3087129), wk = 0.0033445 k( 174) = ( 0.4268293 0.2464300 0.3087129), wk = 0.0033445 k( 175) = ( 0.4390244 0.2534708 0.3087129), wk = 0.0033445 k( 176) = ( 0.4512195 0.2605117 0.3087129), wk = 0.0033445 k( 177) = ( 0.4634146 0.2675526 0.3087129), wk = 0.0033445 k( 178) = ( 0.4756098 0.2745934 0.3087129), wk = 0.0033445 k( 179) = ( 0.4878049 0.2816343 0.3087129), wk = 0.0033445 k( 180) = ( 0.5000000 0.2886751 0.3087129), wk = 0.0033445 k( 181) = ( 0.5000000 0.2886751 0.3087129), wk = 0.0033445 k( 182) = ( 0.4930556 0.3007033 0.3087129), wk = 0.0033445 k( 183) = ( 0.4861111 0.3127314 0.3087129), wk = 0.0033445 k( 184) = ( 0.4791667 0.3247595 0.3087129), wk = 0.0033445 k( 185) = ( 0.4722222 0.3367877 0.3087129), wk = 0.0033445 k( 186) = ( 0.4652778 0.3488158 0.3087129), wk = 0.0033445 k( 187) = ( 0.4583333 0.3608439 0.3087129), wk = 0.0033445 k( 188) = ( 0.4513889 0.3728720 0.3087129), wk = 0.0033445 k( 189) = ( 0.4444444 0.3849002 0.3087129), wk = 0.0033445 k( 190) = ( 0.4375000 0.3969283 0.3087129), wk = 0.0033445 k( 191) = ( 0.4305556 0.4089564 0.3087129), wk = 0.0033445 k( 192) = ( 0.4236111 0.4209846 0.3087129), wk = 0.0033445 k( 193) = ( 0.4166667 0.4330127 0.3087129), wk = 0.0033445 k( 194) = ( 0.4097222 0.4450408 0.3087129), wk = 0.0033445 k( 195) = ( 0.4027778 0.4570690 0.3087129), wk = 0.0033445 k( 196) = ( 0.3958333 0.4690971 0.3087129), wk = 0.0033445 k( 197) = ( 0.3888889 0.4811252 0.3087129), wk = 0.0033445 k( 198) = ( 0.3819444 0.4931534 0.3087129), wk = 0.0033445 k( 199) = ( 0.3750000 0.5051815 0.3087129), wk = 0.0033445 k( 200) = ( 0.3680556 0.5172096 0.3087129), wk = 0.0033445 k( 201) = ( 0.3611111 0.5292377 0.3087129), wk = 0.0033445 k( 202) = ( 0.3541667 0.5412659 0.3087129), wk = 0.0033445 k( 203) = ( 0.3472222 0.5532940 0.3087129), wk = 0.0033445 k( 204) = ( 0.3402778 0.5653221 0.3087129), wk = 0.0033445 k( 205) = ( 0.3333333 0.5773503 0.3087129), wk = 0.0033445 k( 206) = ( 0.3333333 0.5773503 0.3087129), wk = 0.0033445 k( 207) = ( 0.3262411 0.5650662 0.3087129), wk = 0.0033445 k( 208) = ( 0.3191489 0.5527822 0.3087129), wk = 0.0033445 k( 209) = ( 0.3120567 0.5404981 0.3087129), wk = 0.0033445 k( 210) = ( 0.3049645 0.5282141 0.3087129), wk = 0.0033445 k( 211) = ( 0.2978723 0.5159300 0.3087129), wk = 0.0033445 k( 212) = ( 0.2907801 0.5036460 0.3087129), wk = 0.0033445 k( 213) = ( 0.2836879 0.4913619 0.3087129), wk = 0.0033445 k( 214) = ( 0.2765957 0.4790779 0.3087129), wk = 0.0033445 k( 215) = ( 0.2695035 0.4667938 0.3087129), wk = 0.0033445 k( 216) = ( 0.2624113 0.4545098 0.3087129), wk = 0.0033445 k( 217) = ( 0.2553191 0.4422257 0.3087129), wk = 0.0033445 k( 218) = ( 0.2482270 0.4299417 0.3087129), wk = 0.0033445 k( 219) = ( 0.2411348 0.4176576 0.3087129), wk = 0.0033445 k( 220) = ( 0.2340425 0.4053736 0.3087129), wk = 0.0033445 k( 221) = ( 0.2269503 0.3930895 0.3087129), wk = 0.0033445 k( 222) = ( 0.2198582 0.3808055 0.3087129), wk = 0.0033445 k( 223) = ( 0.2127660 0.3685215 0.3087129), wk = 0.0033445 k( 224) = ( 0.2056738 0.3562374 0.3087129), wk = 0.0033445 k( 225) = ( 0.1985816 0.3439534 0.3087129), wk = 0.0033445 k( 226) = ( 0.1914894 0.3316693 0.3087129), wk = 0.0033445 k( 227) = ( 0.1843972 0.3193852 0.3087129), wk = 0.0033445 k( 228) = ( 0.1773050 0.3071012 0.3087129), wk = 0.0033445 k( 229) = ( 0.1702128 0.2948172 0.3087129), wk = 0.0033445 k( 230) = ( 0.1631206 0.2825331 0.3087129), wk = 0.0033445 k( 231) = ( 0.1560284 0.2702491 0.3087129), wk = 0.0033445 k( 232) = ( 0.1489362 0.2579650 0.3087129), wk = 0.0033445 k( 233) = ( 0.1418440 0.2456810 0.3087129), wk = 0.0033445 k( 234) = ( 0.1347518 0.2333969 0.3087129), wk = 0.0033445 k( 235) = ( 0.1276596 0.2211129 0.3087129), wk = 0.0033445 k( 236) = ( 0.1205674 0.2088288 0.3087129), wk = 0.0033445 k( 237) = ( 0.1134752 0.1965448 0.3087129), wk = 0.0033445 k( 238) = ( 0.1063830 0.1842607 0.3087129), wk = 0.0033445 k( 239) = ( 0.0992908 0.1719767 0.3087129), wk = 0.0033445 k( 240) = ( 0.0921986 0.1596926 0.3087129), wk = 0.0033445 k( 241) = ( 0.0851064 0.1474086 0.3087129), wk = 0.0033445 k( 242) = ( 0.0780142 0.1351245 0.3087129), wk = 0.0033445 k( 243) = ( 0.0709220 0.1228405 0.3087129), wk = 0.0033445 k( 244) = ( 0.0638298 0.1105564 0.3087129), wk = 0.0033445 k( 245) = ( 0.0567376 0.0982724 0.3087129), wk = 0.0033445 k( 246) = ( 0.0496454 0.0859883 0.3087129), wk = 0.0033445 k( 247) = ( 0.0425532 0.0737043 0.3087129), wk = 0.0033445 k( 248) = ( 0.0354610 0.0614202 0.3087129), wk = 0.0033445 k( 249) = ( 0.0283688 0.0491362 0.3087129), wk = 0.0033445 k( 250) = ( 0.0212766 0.0368522 0.3087129), wk = 0.0033445 k( 251) = ( 0.0141844 0.0245681 0.3087129), wk = 0.0033445 k( 252) = ( 0.0070922 0.0122841 0.3087129), wk = 0.0033445 k( 253) = ( 0.0000000 0.0000000 0.3087129), wk = 0.0033445 k( 254) = ( 0.5000000 0.2886751 0.3087129), wk = 0.0033445 k( 255) = ( 0.5000000 0.2886751 0.2946805), wk = 0.0033445 k( 256) = ( 0.5000000 0.2886751 0.2806481), wk = 0.0033445 k( 257) = ( 0.5000000 0.2886751 0.2666157), wk = 0.0033445 k( 258) = ( 0.5000000 0.2886751 0.2525833), wk = 0.0033445 k( 259) = ( 0.5000000 0.2886751 0.2385509), wk = 0.0033445 k( 260) = ( 0.5000000 0.2886751 0.2245185), wk = 0.0033445 k( 261) = ( 0.5000000 0.2886751 0.2104861), wk = 0.0033445 k( 262) = ( 0.5000000 0.2886751 0.1964537), wk = 0.0033445 k( 263) = ( 0.5000000 0.2886751 0.1824213), wk = 0.0033445 k( 264) = ( 0.5000000 0.2886751 0.1683889), wk = 0.0033445 k( 265) = ( 0.5000000 0.2886751 0.1543564), wk = 0.0033445 k( 266) = ( 0.5000000 0.2886751 0.1403240), wk = 0.0033445 k( 267) = ( 0.5000000 0.2886751 0.1262916), wk = 0.0033445 k( 268) = ( 0.5000000 0.2886751 0.1122592), wk = 0.0033445 k( 269) = ( 0.5000000 0.2886751 0.0982268), wk = 0.0033445 k( 270) = ( 0.5000000 0.2886751 0.0841944), wk = 0.0033445 k( 271) = ( 0.5000000 0.2886751 0.0701620), wk = 0.0033445 k( 272) = ( 0.5000000 0.2886751 0.0561296), wk = 0.0033445 k( 273) = ( 0.5000000 0.2886751 0.0420972), wk = 0.0033445 k( 274) = ( 0.5000000 0.2886751 0.0280648), wk = 0.0033445 k( 275) = ( 0.5000000 0.2886751 0.0140324), wk = 0.0033445 k( 276) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 277) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 278) = ( 0.3333333 0.5773503 0.0140324), wk = 0.0033445 k( 279) = ( 0.3333333 0.5773503 0.0280648), wk = 0.0033445 k( 280) = ( 0.3333333 0.5773503 0.0420972), wk = 0.0033445 k( 281) = ( 0.3333333 0.5773503 0.0561296), wk = 0.0033445 k( 282) = ( 0.3333333 0.5773503 0.0701620), wk = 0.0033445 k( 283) = ( 0.3333333 0.5773503 0.0841944), wk = 0.0033445 k( 284) = ( 0.3333333 0.5773503 0.0982268), wk = 0.0033445 k( 285) = ( 0.3333333 0.5773503 0.1122592), wk = 0.0033445 k( 286) = ( 0.3333333 0.5773503 0.1262916), wk = 0.0033445 k( 287) = ( 0.3333333 0.5773503 0.1403240), wk = 0.0033445 k( 288) = ( 0.3333333 0.5773503 0.1543564), wk = 0.0033445 k( 289) = ( 0.3333333 0.5773503 0.1683889), wk = 0.0033445 k( 290) = ( 0.3333333 0.5773503 0.1824213), wk = 0.0033445 k( 291) = ( 0.3333333 0.5773503 0.1964537), wk = 0.0033445 k( 292) = ( 0.3333333 0.5773503 0.2104861), wk = 0.0033445 k( 293) = ( 0.3333333 0.5773503 0.2245185), wk = 0.0033445 k( 294) = ( 0.3333333 0.5773503 0.2385509), wk = 0.0033445 k( 295) = ( 0.3333333 0.5773503 0.2525833), wk = 0.0033445 k( 296) = ( 0.3333333 0.5773503 0.2666157), wk = 0.0033445 k( 297) = ( 0.3333333 0.5773503 0.2806481), wk = 0.0033445 k( 298) = ( 0.3333333 0.5773503 0.2946805), wk = 0.0033445 k( 299) = ( 0.3333333 0.5773503 0.3087129), wk = 0.0033445 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0033445 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0033445 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0033445 k( 5) = ( 0.0487805 0.0000000 0.0000000), wk = 0.0033445 k( 6) = ( 0.0609756 0.0000000 0.0000000), wk = 0.0033445 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0033445 k( 8) = ( 0.0853658 0.0000000 -0.0000000), wk = 0.0033445 k( 9) = ( 0.0975610 0.0000000 0.0000000), wk = 0.0033445 k( 10) = ( 0.1097561 0.0000000 0.0000000), wk = 0.0033445 k( 11) = ( 0.1219512 0.0000000 0.0000000), wk = 0.0033445 k( 12) = ( 0.1341463 0.0000000 0.0000000), wk = 0.0033445 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0033445 k( 14) = ( 0.1585366 0.0000000 0.0000000), wk = 0.0033445 k( 15) = ( 0.1707317 0.0000000 -0.0000000), wk = 0.0033445 k( 16) = ( 0.1829268 0.0000000 -0.0000000), wk = 0.0033445 k( 17) = ( 0.1951219 0.0000000 -0.0000000), wk = 0.0033445 k( 18) = ( 0.2073171 -0.0000000 0.0000000), wk = 0.0033445 k( 19) = ( 0.2195122 0.0000000 0.0000000), wk = 0.0033445 k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0033445 k( 21) = ( 0.2439024 0.0000000 0.0000000), wk = 0.0033445 k( 22) = ( 0.2560976 0.0000000 -0.0000000), wk = 0.0033445 k( 23) = ( 0.2682927 0.0000000 0.0000000), wk = 0.0033445 k( 24) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0033445 k( 25) = ( 0.2926829 -0.0000000 0.0000000), wk = 0.0033445 k( 26) = ( 0.3048781 0.0000000 0.0000000), wk = 0.0033445 k( 27) = ( 0.3170732 0.0000000 -0.0000000), wk = 0.0033445 k( 28) = ( 0.3292683 0.0000000 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3414634 0.0000000 -0.0000000), wk = 0.0033445 k( 30) = ( 0.3536585 0.0000000 0.0000000), wk = 0.0033445 k( 31) = ( 0.3658537 0.0000000 -0.0000000), wk = 0.0033445 k( 32) = ( 0.3780488 0.0000000 0.0000000), wk = 0.0033445 k( 33) = ( 0.3902439 0.0000000 -0.0000000), wk = 0.0033445 k( 34) = ( 0.4024390 0.0000000 -0.0000000), wk = 0.0033445 k( 35) = ( 0.4146341 0.0000000 0.0000000), wk = 0.0033445 k( 36) = ( 0.4268293 -0.0000000 0.0000000), wk = 0.0033445 k( 37) = ( 0.4390244 0.0000000 0.0000000), wk = 0.0033445 k( 38) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0033445 k( 39) = ( 0.4634146 0.0000000 0.0000000), wk = 0.0033445 k( 40) = ( 0.4756098 0.0000000 -0.0000000), wk = 0.0033445 k( 41) = ( 0.4878049 0.0000000 0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033445 k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0033445 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033445 k( 47) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0033445 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0033445 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0033445 k( 51) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0033445 k( 52) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0033445 k( 53) = ( 0.4305556 0.1388889 0.0000000), wk = 0.0033445 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0033445 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033445 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033445 k( 57) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0033445 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033445 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0033445 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0033445 k( 61) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0033445 k( 62) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0033445 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033445 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0033445 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0033445 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0033445 k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 68) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 69) = ( 0.3262411 0.3262411 -0.0000000), wk = 0.0033445 k( 70) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0033445 k( 71) = ( 0.3120567 0.3120567 -0.0000000), wk = 0.0033445 k( 72) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0033445 k( 73) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0033445 k( 74) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0033445 k( 75) = ( 0.2836879 0.2836879 0.0000000), wk = 0.0033445 k( 76) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0033445 k( 77) = ( 0.2695035 0.2695035 -0.0000000), wk = 0.0033445 k( 78) = ( 0.2624113 0.2624113 -0.0000000), wk = 0.0033445 k( 79) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2482270 0.2482269 -0.0000000), wk = 0.0033445 k( 81) = ( 0.2411348 0.2411347 -0.0000000), wk = 0.0033445 k( 82) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0033445 k( 83) = ( 0.2269503 0.2269503 -0.0000000), wk = 0.0033445 k( 84) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0033445 k( 85) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0033445 k( 86) = ( 0.2056738 0.2056738 0.0000000), wk = 0.0033445 k( 87) = ( 0.1985816 0.1985816 0.0000000), wk = 0.0033445 k( 88) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0033445 k( 89) = ( 0.1843972 0.1843972 0.0000000), wk = 0.0033445 k( 90) = ( 0.1773050 0.1773050 0.0000000), wk = 0.0033445 k( 91) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0033445 k( 92) = ( 0.1631206 0.1631206 0.0000000), wk = 0.0033445 k( 93) = ( 0.1560284 0.1560284 -0.0000000), wk = 0.0033445 k( 94) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0033445 k( 95) = ( 0.1418440 0.1418440 0.0000000), wk = 0.0033445 k( 96) = ( 0.1347518 0.1347518 0.0000000), wk = 0.0033445 k( 97) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0033445 k( 98) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0033445 k( 99) = ( 0.1134752 0.1134752 0.0000000), wk = 0.0033445 k( 100) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0033445 k( 101) = ( 0.0992908 0.0992908 0.0000000), wk = 0.0033445 k( 102) = ( 0.0921986 0.0921986 0.0000000), wk = 0.0033445 k( 103) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0033445 k( 104) = ( 0.0780142 0.0780142 -0.0000000), wk = 0.0033445 k( 105) = ( 0.0709220 0.0709220 -0.0000000), wk = 0.0033445 k( 106) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0033445 k( 107) = ( 0.0567376 0.0567376 0.0000000), wk = 0.0033445 k( 108) = ( 0.0496454 0.0496454 0.0000000), wk = 0.0033445 k( 109) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0033445 k( 110) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0033445 k( 111) = ( 0.0283688 0.0283688 0.0000000), wk = 0.0033445 k( 112) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033445 k( 113) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0033445 k( 114) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 140) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033445 k( 141) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033445 k( 142) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033445 k( 143) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0033445 k( 144) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0033445 k( 145) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033445 k( 146) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0033445 k( 147) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0033445 k( 148) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0033445 k( 149) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0033445 k( 150) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0033445 k( 151) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033445 k( 152) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0033445 k( 153) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0033445 k( 154) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0033445 k( 155) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0033445 k( 156) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033445 k( 157) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0033445 k( 158) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0033445 k( 159) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0033445 k( 160) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0033445 k( 161) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0033445 k( 162) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0033445 k( 163) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033445 k( 164) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0033445 k( 165) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0033445 k( 166) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0033445 k( 167) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0033445 k( 168) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0033445 k( 169) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0033445 k( 170) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0033445 k( 171) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0033445 k( 172) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0033445 k( 173) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033445 k( 174) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0033445 k( 175) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033445 k( 176) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0033445 k( 177) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0033445 k( 178) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0033445 k( 179) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0033445 k( 180) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 182) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033445 k( 183) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033445 k( 184) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033445 k( 185) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033445 k( 186) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033445 k( 187) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033445 k( 188) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033445 k( 189) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033445 k( 190) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033445 k( 191) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033445 k( 192) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033445 k( 193) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033445 k( 194) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033445 k( 195) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033445 k( 196) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033445 k( 197) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033445 k( 198) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033445 k( 199) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033445 k( 200) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033445 k( 201) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033445 k( 202) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033445 k( 203) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033445 k( 204) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033445 k( 205) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 207) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0033445 k( 208) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0033445 k( 209) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0033445 k( 210) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0033445 k( 211) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0033445 k( 212) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0033445 k( 213) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0033445 k( 214) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0033445 k( 215) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0033445 k( 216) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0033445 k( 217) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0033445 k( 218) = ( 0.2482270 0.2482269 0.5000000), wk = 0.0033445 k( 219) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0033445 k( 220) = ( 0.2340425 0.2340425 0.5000000), wk = 0.0033445 k( 221) = ( 0.2269503 0.2269503 0.5000000), wk = 0.0033445 k( 222) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0033445 k( 223) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0033445 k( 224) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0033445 k( 225) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0033445 k( 226) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0033445 k( 227) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0033445 k( 228) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0033445 k( 229) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0033445 k( 230) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0033445 k( 231) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0033445 k( 232) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0033445 k( 233) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0033445 k( 234) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0033445 k( 235) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0033445 k( 236) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0033445 k( 237) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0033445 k( 238) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0033445 k( 239) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0033445 k( 240) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0033445 k( 241) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0033445 k( 242) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0033445 k( 243) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0033445 k( 244) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0033445 k( 245) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0033445 k( 246) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0033445 k( 247) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0033445 k( 248) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0033445 k( 249) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0033445 k( 250) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0033445 k( 251) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0033445 k( 252) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0033445 k( 253) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 254) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 255) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0033445 k( 256) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0033445 k( 257) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0033445 k( 258) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0033445 k( 259) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0033445 k( 260) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0033445 k( 261) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0033445 k( 262) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0033445 k( 263) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0033445 k( 264) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0033445 k( 265) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033445 k( 266) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0033445 k( 267) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0033445 k( 268) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0033445 k( 269) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0033445 k( 270) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0033445 k( 271) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0033445 k( 272) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0033445 k( 273) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0033445 k( 274) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0033445 k( 275) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0033445 k( 276) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 277) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033445 k( 278) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0033445 k( 279) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0033445 k( 280) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0033445 k( 281) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0033445 k( 282) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0033445 k( 283) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0033445 k( 284) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0033445 k( 285) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0033445 k( 286) = ( 0.3333333 0.3333333 0.2045455), wk = 0.0033445 k( 287) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0033445 k( 288) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033445 k( 289) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0033445 k( 290) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0033445 k( 291) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0033445 k( 292) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0033445 k( 293) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0033445 k( 294) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0033445 k( 295) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0033445 k( 296) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0033445 k( 297) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0033445 k( 298) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0033445 k( 299) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 Dense grid: 86089 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 41661 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 232, 28) NL pseudopotentials 0.17 Mb ( 116, 96) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.01 Mb ( 854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 232, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.08 Mb ( 96, 2, 28) The potential is recalculated from file : ./LiI.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.7 secs Computing kpt #: 2 total cpu time spent up to now is 42.9 secs Computing kpt #: 3 total cpu time spent up to now is 43.8 secs Computing kpt #: 4 total cpu time spent up to now is 44.8 secs Computing kpt #: 5 total cpu time spent up to now is 45.8 secs Computing kpt #: 6 total cpu time spent up to now is 46.8 secs Computing kpt #: 7 total cpu time spent up to now is 47.7 secs Computing kpt #: 8 total cpu time spent up to now is 48.7 secs Computing kpt #: 9 total cpu time spent up to now is 49.8 secs Computing kpt #: 10 total cpu time spent up to now is 50.9 secs Computing kpt #: 11 total cpu time spent up to now is 52.0 secs Computing kpt #: 12 total cpu time spent up to now is 53.1 secs Computing kpt #: 13 total cpu time spent up to now is 54.4 secs Computing kpt #: 14 total cpu time spent up to now is 55.8 secs Computing kpt #: 15 total cpu time spent up to now is 57.2 secs Computing kpt #: 16 total cpu time spent up to now is 58.7 secs Computing kpt #: 17 total cpu time spent up to now is 60.1 secs Computing kpt #: 18 total cpu time spent up to now is 61.7 secs Computing kpt #: 19 total cpu time spent up to now is 63.3 secs Computing kpt #: 20 total cpu time spent up to now is 64.8 secs Computing kpt #: 21 total cpu time spent up to now is 66.8 secs Computing kpt #: 22 total cpu time spent up to now is 68.3 secs Computing kpt #: 23 total cpu time spent up to now is 69.8 secs Computing kpt #: 24 total cpu time spent up to now is 71.1 secs Computing kpt #: 25 total cpu time spent up to now is 72.4 secs Computing kpt #: 26 total cpu time spent up to now is 73.6 secs Computing kpt #: 27 total cpu time spent up to now is 74.8 secs Computing kpt #: 28 total cpu time spent up to now is 76.0 secs Computing kpt #: 29 total cpu time spent up to now is 77.2 secs Computing kpt #: 30 total cpu time spent up to now is 78.4 secs Computing kpt #: 31 total cpu time spent up to now is 79.7 secs Computing kpt #: 32 total cpu time spent up to now is 81.1 secs Computing kpt #: 33 total cpu time spent up to now is 82.3 secs Computing kpt #: 34 total cpu time spent up to now is 83.3 secs Computing kpt #: 35 total cpu time spent up to now is 84.2 secs Computing kpt #: 36 total cpu time spent up to now is 85.3 secs Computing kpt #: 37 total cpu time spent up to now is 86.8 secs Computing kpt #: 38 total cpu time spent up to now is 89.2 secs Computing kpt #: 39 total cpu time spent up to now is 91.8 secs Computing kpt #: 40 total cpu time spent up to now is 93.3 secs Computing kpt #: 41 total cpu time spent up to now is 94.3 secs Computing kpt #: 42 total cpu time spent up to now is 95.6 secs Computing kpt #: 43 total cpu time spent up to now is 97.3 secs Computing kpt #: 44 total cpu time spent up to now is 98.6 secs Computing kpt #: 45 total cpu time spent up to now is 99.4 secs Computing kpt #: 46 total cpu time spent up to now is 100.4 secs Computing kpt #: 47 total cpu time spent up to now is 101.3 secs Computing kpt #: 48 total cpu time spent up to now is 102.1 secs Computing kpt #: 49 total cpu time spent up to now is 103.4 secs Computing kpt #: 50 total cpu time spent up to now is 104.5 secs Computing kpt #: 51 total cpu time spent up to now is 105.5 secs Computing kpt #: 52 total cpu time spent up to now is 106.6 secs Computing kpt #: 53 total cpu time spent up to now is 107.7 secs Computing kpt #: 54 total cpu time spent up to now is 108.8 secs Computing kpt #: 55 total cpu time spent up to now is 110.2 secs Computing kpt #: 56 total cpu time spent up to now is 111.4 secs Computing kpt #: 57 total cpu time spent up to now is 112.8 secs Computing kpt #: 58 total cpu time spent up to now is 116.3 secs Computing kpt #: 59 total cpu time spent up to now is 118.0 secs Computing kpt #: 60 total cpu time spent up to now is 119.3 secs Computing kpt #: 61 total cpu time spent up to now is 120.6 secs Computing kpt #: 62 total cpu time spent up to now is 122.0 secs Computing kpt #: 63 total cpu time spent up to now is 123.8 secs Computing kpt #: 64 total cpu time spent up to now is 125.3 secs Computing kpt #: 65 total cpu time spent up to now is 127.6 secs Computing kpt #: 66 total cpu time spent up to now is 129.0 secs Computing kpt #: 67 total cpu time spent up to now is 131.0 secs Computing kpt #: 68 total cpu time spent up to now is 134.2 secs Computing kpt #: 69 total cpu time spent up to now is 135.6 secs Computing kpt #: 70 total cpu time spent up to now is 137.4 secs Computing kpt #: 71 total cpu time spent up to now is 139.3 secs Computing kpt #: 72 total cpu time spent up to now is 141.4 secs Computing kpt #: 73 total cpu time spent up to now is 143.1 secs Computing kpt #: 74 total cpu time spent up to now is 146.0 secs Computing kpt #: 75 total cpu time spent up to now is 147.7 secs Computing kpt #: 76 total cpu time spent up to now is 149.1 secs Computing kpt #: 77 total cpu time spent up to now is 150.5 secs Computing kpt #: 78 total cpu time spent up to now is 153.8 secs Computing kpt #: 79 total cpu time spent up to now is 157.0 secs Computing kpt #: 80 total cpu time spent up to now is 158.3 secs Computing kpt #: 81 total cpu time spent up to now is 159.7 secs Computing kpt #: 82 total cpu time spent up to now is 161.1 secs Computing kpt #: 83 total cpu time spent up to now is 162.5 secs Computing kpt #: 84 total cpu time spent up to now is 163.9 secs Computing kpt #: 85 total cpu time spent up to now is 165.1 secs Computing kpt #: 86 total cpu time spent up to now is 166.3 secs Computing kpt #: 87 total cpu time spent up to now is 167.7 secs Computing kpt #: 88 total cpu time spent up to now is 168.8 secs Computing kpt #: 89 total cpu time spent up to now is 169.7 secs Computing kpt #: 90 total cpu time spent up to now is 170.6 secs Computing kpt #: 91 total cpu time spent up to now is 171.6 secs Computing kpt #: 92 total cpu time spent up to now is 172.6 secs Computing kpt #: 93 total cpu time spent up to now is 173.7 secs Computing kpt #: 94 total cpu time spent up to now is 174.8 secs Computing kpt #: 95 total cpu time spent up to now is 176.2 secs Computing kpt #: 96 total cpu time spent up to now is 178.6 secs Computing kpt #: 97 total cpu time spent up to now is 180.4 secs Computing kpt #: 98 total cpu time spent up to now is 181.8 secs Computing kpt #: 99 total cpu time spent up to now is 183.5 secs Computing kpt #: 100 total cpu time spent up to now is 184.5 secs Computing kpt #: 101 total cpu time spent up to now is 185.6 secs Computing kpt #: 102 total cpu time spent up to now is 186.7 secs Computing kpt #: 103 total cpu time spent up to now is 187.7 secs Computing kpt #: 104 total cpu time spent up to now is 188.8 secs Computing kpt #: 105 total cpu time spent up to now is 189.8 secs Computing kpt #: 106 total cpu time spent up to now is 190.8 secs Computing kpt #: 107 total cpu time spent up to now is 191.8 secs Computing kpt #: 108 total cpu time spent up to now is 192.7 secs Computing kpt #: 109 total cpu time spent up to now is 193.8 secs Computing kpt #: 110 total cpu time spent up to now is 194.8 secs Computing kpt #: 111 total cpu time spent up to now is 195.8 secs Computing kpt #: 112 total cpu time spent up to now is 196.8 secs Computing kpt #: 113 total cpu time spent up to now is 197.8 secs Computing kpt #: 114 total cpu time spent up to now is 198.8 secs Computing kpt #: 115 total cpu time spent up to now is 200.8 secs Computing kpt #: 116 total cpu time spent up to now is 203.5 secs Computing kpt #: 117 total cpu time spent up to now is 205.7 secs Computing kpt #: 118 total cpu time spent up to now is 207.1 secs Computing kpt #: 119 total cpu time spent up to now is 208.0 secs Computing kpt #: 120 total cpu time spent up to now is 209.1 secs Computing kpt #: 121 total cpu time spent up to now is 210.1 secs Computing kpt #: 122 total cpu time spent up to now is 211.2 secs Computing kpt #: 123 total cpu time spent up to now is 212.3 secs Computing kpt #: 124 total cpu time spent up to now is 213.6 secs Computing kpt #: 125 total cpu time spent up to now is 215.3 secs Computing kpt #: 126 total cpu time spent up to now is 216.6 secs Computing kpt #: 127 total cpu time spent up to now is 218.1 secs Computing kpt #: 128 total cpu time spent up to now is 219.2 secs Computing kpt #: 129 total cpu time spent up to now is 220.4 secs Computing kpt #: 130 total cpu time spent up to now is 221.6 secs Computing kpt #: 131 total cpu time spent up to now is 224.0 secs Computing kpt #: 132 total cpu time spent up to now is 226.9 secs Computing kpt #: 133 total cpu time spent up to now is 228.5 secs Computing kpt #: 134 total cpu time spent up to now is 229.6 secs Computing kpt #: 135 total cpu time spent up to now is 230.8 secs Computing kpt #: 136 total cpu time spent up to now is 232.6 secs Computing kpt #: 137 total cpu time spent up to now is 234.1 secs Computing kpt #: 138 total cpu time spent up to now is 236.1 secs Computing kpt #: 139 total cpu time spent up to now is 238.0 secs Computing kpt #: 140 total cpu time spent up to now is 239.6 secs Computing kpt #: 141 total cpu time spent up to now is 241.3 secs Computing kpt #: 142 total cpu time spent up to now is 242.6 secs Computing kpt #: 143 total cpu time spent up to now is 243.9 secs Computing kpt #: 144 total cpu time spent up to now is 245.2 secs Computing kpt #: 145 total cpu time spent up to now is 246.5 secs Computing kpt #: 146 total cpu time spent up to now is 249.2 secs Computing kpt #: 147 total cpu time spent up to now is 251.3 secs Computing kpt #: 148 total cpu time spent up to now is 252.2 secs Computing kpt #: 149 total cpu time spent up to now is 253.5 secs Computing kpt #: 150 total cpu time spent up to now is 254.6 secs Computing kpt #: 151 total cpu time spent up to now is 255.8 secs Computing kpt #: 152 total cpu time spent up to now is 256.7 secs Computing kpt #: 153 total cpu time spent up to now is 257.6 secs Computing kpt #: 154 total cpu time spent up to now is 258.6 secs Computing kpt #: 155 total cpu time spent up to now is 259.6 secs Computing kpt #: 156 total cpu time spent up to now is 260.7 secs Computing kpt #: 157 total cpu time spent up to now is 261.9 secs Computing kpt #: 158 total cpu time spent up to now is 263.0 secs Computing kpt #: 159 total cpu time spent up to now is 263.9 secs Computing kpt #: 160 total cpu time spent up to now is 264.9 secs Computing kpt #: 161 total cpu time spent up to now is 265.8 secs Computing kpt #: 162 total cpu time spent up to now is 266.9 secs Computing kpt #: 163 total cpu time spent up to now is 267.9 secs Computing kpt #: 164 total cpu time spent up to now is 269.0 secs Computing kpt #: 165 total cpu time spent up to now is 269.9 secs Computing kpt #: 166 total cpu time spent up to now is 270.8 secs Computing kpt #: 167 total cpu time spent up to now is 273.1 secs Computing kpt #: 168 total cpu time spent up to now is 275.3 secs Computing kpt #: 169 total cpu time spent up to now is 276.8 secs Computing kpt #: 170 total cpu time spent up to now is 277.6 secs Computing kpt #: 171 total cpu time spent up to now is 278.4 secs Computing kpt #: 172 total cpu time spent up to now is 279.9 secs Computing kpt #: 173 total cpu time spent up to now is 280.8 secs Computing kpt #: 174 total cpu time spent up to now is 281.8 secs Computing kpt #: 175 total cpu time spent up to now is 282.7 secs Computing kpt #: 176 total cpu time spent up to now is 283.6 secs Computing kpt #: 177 total cpu time spent up to now is 284.4 secs Computing kpt #: 178 total cpu time spent up to now is 285.2 secs Computing kpt #: 179 total cpu time spent up to now is 286.0 secs Computing kpt #: 180 total cpu time spent up to now is 286.7 secs Computing kpt #: 181 total cpu time spent up to now is 287.5 secs Computing kpt #: 182 total cpu time spent up to now is 288.3 secs Computing kpt #: 183 total cpu time spent up to now is 289.2 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 291.1 secs Computing kpt #: 186 total cpu time spent up to now is 292.0 secs Computing kpt #: 187 total cpu time spent up to now is 292.9 secs Computing kpt #: 188 total cpu time spent up to now is 293.9 secs Computing kpt #: 189 total cpu time spent up to now is 295.2 secs Computing kpt #: 190 total cpu time spent up to now is 296.2 secs Computing kpt #: 191 total cpu time spent up to now is 297.2 secs Computing kpt #: 192 total cpu time spent up to now is 298.2 secs Computing kpt #: 193 total cpu time spent up to now is 299.2 secs Computing kpt #: 194 total cpu time spent up to now is 300.2 secs Computing kpt #: 195 total cpu time spent up to now is 301.3 secs Computing kpt #: 196 total cpu time spent up to now is 302.5 secs Computing kpt #: 197 total cpu time spent up to now is 303.7 secs Computing kpt #: 198 total cpu time spent up to now is 304.8 secs Computing kpt #: 199 total cpu time spent up to now is 306.0 secs Computing kpt #: 200 total cpu time spent up to now is 307.1 secs Computing kpt #: 201 total cpu time spent up to now is 308.3 secs Computing kpt #: 202 total cpu time spent up to now is 309.5 secs Computing kpt #: 203 total cpu time spent up to now is 310.6 secs Computing kpt #: 204 total cpu time spent up to now is 311.7 secs Computing kpt #: 205 total cpu time spent up to now is 312.9 secs Computing kpt #: 206 total cpu time spent up to now is 314.0 secs Computing kpt #: 207 total cpu time spent up to now is 315.1 secs Computing kpt #: 208 total cpu time spent up to now is 316.2 secs Computing kpt #: 209 total cpu time spent up to now is 317.2 secs Computing kpt #: 210 total cpu time spent up to now is 318.3 secs Computing kpt #: 211 total cpu time spent up to now is 319.8 secs Computing kpt #: 212 total cpu time spent up to now is 320.9 secs Computing kpt #: 213 total cpu time spent up to now is 321.9 secs Computing kpt #: 214 total cpu time spent up to now is 322.9 secs Computing kpt #: 215 total cpu time spent up to now is 324.0 secs Computing kpt #: 216 total cpu time spent up to now is 325.2 secs Computing kpt #: 217 total cpu time spent up to now is 326.5 secs Computing kpt #: 218 total cpu time spent up to now is 327.9 secs Computing kpt #: 219 total cpu time spent up to now is 329.6 secs Computing kpt #: 220 total cpu time spent up to now is 330.7 secs Computing kpt #: 221 total cpu time spent up to now is 331.7 secs Computing kpt #: 222 total cpu time spent up to now is 332.7 secs Computing kpt #: 223 total cpu time spent up to now is 333.8 secs Computing kpt #: 224 total cpu time spent up to now is 335.1 secs Computing kpt #: 225 total cpu time spent up to now is 336.2 secs Computing kpt #: 226 total cpu time spent up to now is 338.4 secs Computing kpt #: 227 total cpu time spent up to now is 339.5 secs Computing kpt #: 228 total cpu time spent up to now is 342.0 secs Computing kpt #: 229 total cpu time spent up to now is 343.2 secs Computing kpt #: 230 total cpu time spent up to now is 344.3 secs Computing kpt #: 231 total cpu time spent up to now is 345.6 secs Computing kpt #: 232 total cpu time spent up to now is 347.1 secs Computing kpt #: 233 total cpu time spent up to now is 348.4 secs Computing kpt #: 234 total cpu time spent up to now is 349.4 secs Computing kpt #: 235 total cpu time spent up to now is 350.4 secs Computing kpt #: 236 total cpu time spent up to now is 351.3 secs Computing kpt #: 237 total cpu time spent up to now is 352.3 secs Computing kpt #: 238 total cpu time spent up to now is 353.2 secs Computing kpt #: 239 total cpu time spent up to now is 354.2 secs Computing kpt #: 240 total cpu time spent up to now is 355.3 secs Computing kpt #: 241 total cpu time spent up to now is 356.6 secs Computing kpt #: 242 total cpu time spent up to now is 358.0 secs Computing kpt #: 243 total cpu time spent up to now is 359.2 secs Computing kpt #: 244 total cpu time spent up to now is 360.2 secs Computing kpt #: 245 total cpu time spent up to now is 361.2 secs Computing kpt #: 246 total cpu time spent up to now is 362.2 secs Computing kpt #: 247 total cpu time spent up to now is 363.3 secs Computing kpt #: 248 total cpu time spent up to now is 364.5 secs Computing kpt #: 249 total cpu time spent up to now is 365.8 secs Computing kpt #: 250 total cpu time spent up to now is 367.1 secs Computing kpt #: 251 total cpu time spent up to now is 368.5 secs Computing kpt #: 252 total cpu time spent up to now is 370.5 secs Computing kpt #: 253 total cpu time spent up to now is 372.5 secs Computing kpt #: 254 total cpu time spent up to now is 373.5 secs Computing kpt #: 255 total cpu time spent up to now is 374.3 secs Computing kpt #: 256 total cpu time spent up to now is 375.2 secs Computing kpt #: 257 total cpu time spent up to now is 376.0 secs Computing kpt #: 258 total cpu time spent up to now is 376.8 secs Computing kpt #: 259 total cpu time spent up to now is 377.6 secs Computing kpt #: 260 total cpu time spent up to now is 378.6 secs Computing kpt #: 261 total cpu time spent up to now is 379.5 secs Computing kpt #: 262 total cpu time spent up to now is 380.6 secs Computing kpt #: 263 total cpu time spent up to now is 381.4 secs Computing kpt #: 264 total cpu time spent up to now is 382.3 secs Computing kpt #: 265 total cpu time spent up to now is 383.1 secs Computing kpt #: 266 total cpu time spent up to now is 384.1 secs Computing kpt #: 267 total cpu time spent up to now is 385.1 secs Computing kpt #: 268 total cpu time spent up to now is 386.2 secs Computing kpt #: 269 total cpu time spent up to now is 387.2 secs Computing kpt #: 270 total cpu time spent up to now is 388.3 secs Computing kpt #: 271 total cpu time spent up to now is 389.2 secs Computing kpt #: 272 total cpu time spent up to now is 390.1 secs Computing kpt #: 273 total cpu time spent up to now is 391.1 secs Computing kpt #: 274 total cpu time spent up to now is 392.0 secs Computing kpt #: 275 total cpu time spent up to now is 393.1 secs Computing kpt #: 276 total cpu time spent up to now is 394.0 secs Computing kpt #: 277 total cpu time spent up to now is 395.3 secs Computing kpt #: 278 total cpu time spent up to now is 396.7 secs Computing kpt #: 279 total cpu time spent up to now is 398.3 secs Computing kpt #: 280 total cpu time spent up to now is 399.9 secs Computing kpt #: 281 total cpu time spent up to now is 401.2 secs Computing kpt #: 282 total cpu time spent up to now is 402.3 secs Computing kpt #: 283 total cpu time spent up to now is 403.4 secs Computing kpt #: 284 total cpu time spent up to now is 404.5 secs Computing kpt #: 285 total cpu time spent up to now is 405.6 secs Computing kpt #: 286 total cpu time spent up to now is 406.8 secs Computing kpt #: 287 total cpu time spent up to now is 407.8 secs Computing kpt #: 288 total cpu time spent up to now is 408.9 secs Computing kpt #: 289 total cpu time spent up to now is 410.0 secs Computing kpt #: 290 total cpu time spent up to now is 411.2 secs Computing kpt #: 291 total cpu time spent up to now is 412.8 secs Computing kpt #: 292 total cpu time spent up to now is 413.9 secs Computing kpt #: 293 total cpu time spent up to now is 414.9 secs Computing kpt #: 294 total cpu time spent up to now is 415.9 secs Computing kpt #: 295 total cpu time spent up to now is 417.0 secs Computing kpt #: 296 total cpu time spent up to now is 418.2 secs Computing kpt #: 297 total cpu time spent up to now is 419.3 secs Computing kpt #: 298 total cpu time spent up to now is 420.3 secs Computing kpt #: 299 total cpu time spent up to now is 421.3 secs ethr = 5.00E-11, avg # of iterations = 41.7 total cpu time spent up to now is 421.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2841 -10.2841 -9.9828 -9.9828 -1.5533 -1.5533 0.0086 0.0086 0.1084 0.1084 0.6934 0.6934 1.0963 1.0963 1.0993 1.0993 5.2360 5.2360 6.3471 6.3471 7.5826 7.5826 7.6066 7.6066 k = 0.0122 0.0070-0.0000 ( 5231 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2838 -10.2838 -9.9827 -9.9827 -1.5536 -1.5517 0.0066 0.0076 0.1054 0.1082 0.6915 0.6915 1.0931 1.0938 1.0981 1.0991 5.2401 5.2404 6.3506 6.3517 7.5830 7.5830 7.6069 7.6076 k = 0.0244 0.0141-0.0000 ( 5231 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2827 -10.2827 -9.9822 -9.9822 -1.5525 -1.5487 0.0014 0.0037 0.0992 0.1049 0.6859 0.6860 1.0835 1.0859 1.0963 1.0972 5.2528 5.2533 6.3622 6.3644 7.5828 7.5830 7.6095 7.6110 k = 0.0366 0.0211-0.0000 ( 5241 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2810 -10.2810 -9.9813 -9.9813 -1.5502 -1.5444 -0.0067 -0.0034 0.0900 0.0985 0.6767 0.6770 1.0681 1.0722 1.0935 1.0942 5.2736 5.2745 6.3817 6.3849 7.5800 7.5803 7.6168 7.6190 k = 0.0488 0.0282-0.0000 ( 5241 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2786 -10.2786 -9.9801 -9.9801 -1.5465 -1.5388 -0.0181 -0.0135 0.0776 0.0891 0.6641 0.6647 1.0474 1.0531 1.0895 1.0901 5.3023 5.3035 6.4086 6.4128 7.5745 7.5748 7.6294 7.6322 k = 0.0610 0.0352-0.0000 ( 5237 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2755 -10.2755 -9.9786 -9.9786 -1.5416 -1.5319 -0.0326 -0.0267 0.0621 0.0767 0.6484 0.6495 1.0217 1.0290 1.0844 1.0849 5.3383 5.3398 6.4424 6.4475 7.5672 7.5675 7.6465 7.6498 k = 0.0732 0.0422-0.0000 ( 5237 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2718 -10.2718 -9.9768 -9.9768 -1.5355 -1.5236 -0.0505 -0.0430 0.0438 0.0613 0.6300 0.6317 0.9918 1.0006 1.0782 1.0786 5.3809 5.3827 6.4823 6.4882 7.5591 7.5593 7.6675 7.6714 k = 0.0854 0.0493-0.0000 ( 5237 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2674 -10.2674 -9.9746 -9.9746 -1.5281 -1.5141 -0.0719 -0.0626 0.0228 0.0431 0.6092 0.6117 0.9580 0.9685 1.0709 1.0711 5.4293 5.4315 6.5273 6.5339 7.5513 7.5514 7.6918 7.6963 k = 0.0976 0.0563-0.0000 ( 5241 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2624 -10.2624 -9.9722 -9.9722 -1.5196 -1.5034 -0.0971 -0.0856 -0.0005 0.0223 0.5865 0.5898 0.9212 0.9332 1.0624 1.0625 5.4827 5.4854 6.5760 6.5832 7.5448 7.5449 7.7190 7.7240 k = 0.1098 0.0634-0.0000 ( 5233 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2568 -10.2568 -9.9695 -9.9695 -1.5101 -1.4915 -0.1262 -0.1119 -0.0258 -0.0009 0.5621 0.5664 0.8819 0.8955 1.0528 1.0529 5.5402 5.5434 6.6269 6.6346 7.5409 7.5414 7.7484 7.7541 k = 0.1220 0.0704-0.0000 ( 5229 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2506 -10.2506 -9.9666 -9.9666 -1.4995 -1.4784 -0.1592 -0.1417 -0.0528 -0.0261 0.5365 0.5417 0.8408 0.8560 1.0420 1.0423 5.6009 5.6046 6.6779 6.6859 7.5410 7.5423 7.7796 7.7858 k = 0.1341 0.0774-0.0000 ( 5225 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2439 -10.2439 -9.9635 -9.9635 -1.4879 -1.4642 -0.1963 -0.1751 -0.0810 -0.0530 0.5099 0.5159 0.7986 0.8155 1.0302 1.0307 5.6639 5.6682 6.7267 6.7350 7.5467 7.5494 7.8117 7.8185 k = 0.1463 0.0845-0.0000 ( 5221 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2366 -10.2366 -9.9601 -9.9601 -1.4755 -1.4490 -0.2372 -0.2119 -0.1103 -0.0814 0.4826 0.4892 0.7559 0.7745 1.0174 1.0182 5.7281 5.7332 6.7708 6.7792 7.5592 7.5640 7.8441 7.8512 k = 0.1585 0.0915-0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2288 -10.2288 -9.9566 -9.9566 -1.4623 -1.4328 -0.2815 -0.2520 -0.1405 -0.1108 0.4546 0.4617 0.7133 0.7337 1.0036 1.0046 5.7926 5.7986 6.8080 6.8164 7.5790 7.5867 7.8757 7.8828 k = 0.1707 0.0986-0.0000 ( 5219 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2205 -10.2205 -9.9529 -9.9529 -1.4485 -1.4157 -0.3289 -0.2949 -0.1715 -0.1410 0.4260 0.4333 0.6712 0.6934 0.9889 0.9902 5.8565 5.8634 6.8367 6.8452 7.6043 7.6158 7.9058 7.9119 k = 0.1829 0.1056-0.0000 ( 5219 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2118 -10.2118 -9.9492 -9.9492 -1.4342 -1.3979 -0.3788 -0.3405 -0.2031 -0.1719 0.3970 0.4042 0.6301 0.6543 0.9733 0.9749 5.9188 5.9268 6.8566 6.8650 7.6307 7.6456 7.9333 7.9365 k = 0.1951 0.1127-0.0000 ( 5215 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2027 -10.2027 -9.9453 -9.9453 -1.4196 -1.3794 -0.4307 -0.3881 -0.2351 -0.2031 0.3675 0.3745 0.5903 0.6165 0.9570 0.9588 5.9784 5.9876 6.8685 6.8767 7.6505 7.6656 7.9574 7.9579 k = 0.2073 0.1197-0.0000 ( 5211 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1932 -10.1932 -9.9414 -9.9414 -1.4048 -1.3604 -0.4842 -0.4373 -0.2675 -0.2344 0.3376 0.3442 0.5522 0.5804 0.9399 0.9420 6.0345 6.0451 6.8737 6.8816 7.6558 7.6649 7.9796 7.9803 k = 0.2195 0.1267-0.0000 ( 5207 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1834 -10.1834 -9.9375 -9.9375 -1.3900 -1.3411 -0.5387 -0.4875 -0.2998 -0.2655 0.3075 0.3135 0.5158 0.5459 0.9221 0.9245 6.0861 6.0981 6.8739 6.8813 7.6418 7.6431 7.9982 8.0038 k = 0.2317 0.1338-0.0000 ( 5211 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1733 -10.1733 -9.9336 -9.9336 -1.3756 -1.3216 -0.5937 -0.5382 -0.3319 -0.2961 0.2774 0.2826 0.4812 0.5131 0.9038 0.9065 6.1324 6.1459 6.8708 6.8774 7.6028 7.6148 8.0129 8.0221 k = 0.2439 0.1408-0.0000 ( 5211 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8244 -10.1630 -10.1630 -9.9298 -9.9297 -1.3617 -1.3022 -0.6489 -0.5890 -0.3634 -0.3258 0.2473 0.2519 0.4483 0.4818 0.8850 0.8879 6.1728 6.1876 6.8655 6.8708 7.5549 7.5757 8.0233 8.0343 k = 0.2561 0.1479-0.0000 ( 5205 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1525 -10.1525 -9.9260 -9.9260 -1.3487 -1.2832 -0.7037 -0.6394 -0.3939 -0.3543 0.2176 0.2215 0.4169 0.4520 0.8658 0.8690 6.2067 6.2228 6.8586 6.8624 7.5032 7.5306 8.0296 8.0413 k = 0.2683 0.1549-0.0000 ( 5209 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1419 -10.1419 -9.9224 -9.9223 -1.3369 -1.2648 -0.7578 -0.6889 -0.4230 -0.3811 0.1885 0.1917 0.3869 0.4233 0.8463 0.8498 6.2340 6.2511 6.8503 6.8523 7.4509 7.4832 8.0320 8.0440 k = 0.2805 0.1619-0.0000 ( 5209 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1312 -10.1312 -9.9189 -9.9189 -1.3266 -1.2475 -0.8108 -0.7370 -0.4502 -0.4059 0.1602 0.1628 0.3580 0.3957 0.8266 0.8303 6.2547 6.2726 6.8401 6.8401 7.4006 7.4362 8.0311 8.0430 k = 0.2927 0.1690-0.0000 ( 5211 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1204 -10.1204 -9.9156 -9.9156 -1.3183 -1.2316 -0.8622 -0.7835 -0.4750 -0.4281 0.1330 0.1350 0.3301 0.3689 0.8069 0.8108 6.2694 6.2877 6.8254 6.8274 7.3543 7.3918 8.0275 8.0389 k = 0.3049 0.1760-0.0000 ( 5209 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1097 -10.1097 -9.9125 -9.9125 -1.3122 -1.2178 -0.9117 -0.8278 -0.4969 -0.4473 0.1071 0.1084 0.3030 0.3427 0.7872 0.7913 6.2787 6.2971 6.8074 6.8110 7.3134 7.3514 8.0217 8.0323 k = 0.3171 0.1831-0.0000 ( 5196 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.0990 -10.0990 -9.9097 -9.9097 -1.3086 -1.2065 -0.9588 -0.8697 -0.5153 -0.4633 0.0825 0.0832 0.2765 0.3170 0.7677 0.7720 6.2834 6.3018 6.7859 6.7902 7.2786 7.3159 8.0140 8.0238 k = 0.3293 0.1901-0.0000 ( 5200 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.0885 -10.0885 -9.9071 -9.9071 -1.3078 -1.1985 -1.0027 -0.9090 -0.5300 -0.4758 0.0595 0.0596 0.2505 0.2917 0.7486 0.7530 6.2845 6.3028 6.7606 6.7650 7.2502 7.2855 8.0051 8.0139 k = 0.3415 0.1971-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0782 -10.0782 -9.9048 -9.9048 -1.3098 -1.1948 -1.0427 -0.9453 -0.5405 -0.4846 0.0376 0.0382 0.2248 0.2666 0.7299 0.7345 6.2829 6.3009 6.7320 6.7357 7.2276 7.2600 7.9951 8.0030 k = 0.3537 0.2042-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0681 -10.0681 -9.9029 -9.9029 -1.3144 -1.1968 -1.0770 -0.9787 -0.5467 -0.4898 0.0173 0.0188 0.1995 0.2417 0.7119 0.7165 6.2795 6.2971 6.7009 6.7033 7.2098 7.2387 7.9846 7.9917 k = 0.3659 0.2112-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0583 -10.0583 -9.9012 -9.9012 -1.3213 -1.2063 -1.1039 -1.0090 -0.5486 -0.4914 -0.0011 0.0012 0.1745 0.2170 0.6948 0.6993 6.2749 6.2920 6.6682 6.6691 7.1958 7.2210 7.9739 7.9801 k = 0.3780 0.2183-0.0000 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0490 -10.0490 -9.8999 -9.8999 -1.3302 -1.2237 -1.1225 -1.0363 -0.5465 -0.4900 -0.0176 -0.0143 0.1497 0.1923 0.6785 0.6830 6.2699 6.2864 6.6343 6.6349 7.1844 7.2061 7.9632 7.9687 k = 0.3902 0.2253-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0401 -10.0401 -9.8989 -9.8989 -1.3404 -1.2463 -1.1348 -1.0607 -0.5408 -0.4859 -0.0321 -0.0276 0.1253 0.1678 0.6634 0.6677 6.2648 6.2807 6.5999 6.6020 7.1751 7.1934 7.9529 7.9577 k = 0.4024 0.2323-0.0000 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0318 -10.0318 -9.8982 -9.8982 -1.3513 -1.2709 -1.1438 -1.0823 -0.5321 -0.4798 -0.0445 -0.0386 0.1012 0.1435 0.6495 0.6536 6.2601 6.2753 6.5669 6.5702 7.1673 7.1825 7.9432 7.9473 k = 0.4146 0.2394-0.0000 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0241 -10.0241 -9.8978 -9.8978 -1.3621 -1.2950 -1.1511 -1.1014 -0.5210 -0.4723 -0.0546 -0.0471 0.0777 0.1194 0.6370 0.6408 6.2561 6.2705 6.5359 6.5403 7.1607 7.1732 7.9342 7.9377 k = 0.4268 0.2464-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0171 -10.0171 -9.8976 -9.8976 -1.3723 -1.3174 -1.1574 -1.1179 -0.5085 -0.4643 -0.0624 -0.0530 0.0549 0.0957 0.6260 0.6294 6.2530 6.2663 6.5077 6.5128 7.1550 7.1651 7.9262 7.9291 k = 0.4390 0.2535-0.0000 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0109 -10.0109 -9.8976 -9.8976 -1.3813 -1.3375 -1.1628 -1.1322 -0.4952 -0.4564 -0.0676 -0.0559 0.0331 0.0726 0.6166 0.6195 6.2509 6.2629 6.4828 6.4881 7.1503 7.1583 7.9192 7.9216 k = 0.4512 0.2605-0.0000 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0057 -10.0057 -9.8978 -9.8978 -1.3887 -1.3548 -1.1672 -1.1441 -0.4819 -0.4495 -0.0702 -0.0559 0.0125 0.0504 0.6088 0.6112 6.2498 6.2603 6.4617 6.4668 7.1466 7.1527 7.9134 7.9153 k = 0.4634 0.2676-0.0000 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0015 -10.0015 -9.8980 -9.8980 -1.3939 -1.3693 -1.1703 -1.1539 -0.4696 -0.4443 -0.0700 -0.0528 -0.0063 0.0294 0.6028 0.6046 6.2498 6.2582 6.4448 6.4493 7.1437 7.1481 7.9088 7.9102 k = 0.4756 0.2746-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9984 -9.9984 -9.8983 -9.8983 -1.3968 -1.3807 -1.1721 -1.1615 -0.4588 -0.4415 -0.0668 -0.0469 -0.0228 0.0100 0.5985 0.5998 6.2505 6.2564 6.4327 6.4360 7.1418 7.1447 7.9056 7.9065 k = 0.4878 0.2816-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9965 -9.9965 -9.8984 -9.8984 -1.3971 -1.3892 -1.1722 -1.1670 -0.4502 -0.4414 -0.0607 -0.0429 -0.0319 -0.0075 0.5961 0.5967 6.2517 6.2548 6.4256 6.4275 7.1410 7.1424 7.9037 7.9042 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9958 -9.9958 -9.8985 -9.8985 -1.3946 -1.3946 -1.1706 -1.1706 -0.4443 -0.4443 -0.0519 -0.0519 -0.0223 -0.0223 0.5955 0.5955 6.2532 6.2532 6.4239 6.4239 7.1411 7.1411 7.9033 7.9033 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9958 -9.9958 -9.8985 -9.8985 -1.3946 -1.3946 -1.1706 -1.1706 -0.4443 -0.4443 -0.0519 -0.0519 -0.0223 -0.0223 0.5955 0.5955 6.2532 6.2532 6.4239 6.4239 7.1411 7.1411 7.9033 7.9033 k = 0.4931 0.3007-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9957 -9.9957 -9.8985 -9.8985 -1.3950 -1.3933 -1.1723 -1.1683 -0.4454 -0.4422 -0.0553 -0.0522 -0.0251 -0.0206 0.5901 0.5966 6.2585 6.2593 6.4192 6.4308 7.1388 7.1410 7.9031 7.9139 k = 0.4861 0.3127-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9951 -9.9951 -9.8985 -9.8985 -1.3945 -1.3910 -1.1735 -1.1654 -0.4453 -0.4389 -0.0615 -0.0570 -0.0280 -0.0206 0.5804 0.5933 6.2752 6.2768 6.4167 6.4395 7.1346 7.1391 7.9133 7.9345 k = 0.4792 0.3248-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9942 -9.9942 -9.8985 -9.8985 -1.3931 -1.3878 -1.1742 -1.1620 -0.4443 -0.4346 -0.0701 -0.0663 -0.0308 -0.0226 0.5666 0.5859 6.3030 6.3055 6.4155 6.4486 7.1308 7.1375 7.9328 7.9636 k = 0.4722 0.3368-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9930 -9.9930 -9.8984 -9.8984 -1.3908 -1.3837 -1.1744 -1.1580 -0.4423 -0.4291 -0.0810 -0.0796 -0.0342 -0.0265 0.5488 0.5745 6.3414 6.3452 6.4146 6.4564 7.1305 7.1388 7.9600 7.9996 k = 0.4653 0.3488-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9914 -9.9914 -9.8984 -9.8984 -1.3876 -1.3787 -1.1742 -1.1535 -0.4393 -0.4225 -0.0960 -0.0939 -0.0385 -0.0323 0.5275 0.5593 6.3869 6.3955 6.4158 6.4606 7.1375 7.1461 7.9934 8.0406 k = 0.4583 0.3608-0.0000 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9895 -9.9895 -9.8984 -9.8984 -1.3837 -1.3730 -1.1736 -1.1485 -0.4356 -0.4148 -0.1149 -0.1086 -0.0442 -0.0396 0.5030 0.5408 6.3997 6.4504 6.4568 6.4648 7.1551 7.1620 8.0313 8.0853 k = 0.4514 0.3729-0.0000 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9873 -9.9873 -9.8985 -9.8985 -1.3790 -1.3665 -1.1727 -1.1430 -0.4312 -0.4062 -0.1357 -0.1250 -0.0514 -0.0482 0.4757 0.5193 6.3901 6.4477 6.5258 6.5294 7.1857 7.1886 8.0723 8.1322 k = 0.4444 0.3849-0.0000 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9848 -9.9848 -9.8986 -9.8986 -1.3736 -1.3594 -1.1716 -1.1372 -0.4263 -0.3966 -0.1580 -0.1428 -0.0601 -0.0578 0.4461 0.4951 6.3743 6.4313 6.6057 6.6100 7.2267 7.2299 8.1154 8.1803 k = 0.4375 0.3969-0.0000 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9820 -9.9820 -9.8987 -9.8987 -1.3677 -1.3518 -1.1702 -1.1310 -0.4210 -0.3863 -0.1811 -0.1616 -0.0706 -0.0681 0.4146 0.4688 6.3537 6.4080 6.6950 6.7000 7.2764 7.2873 8.1597 8.2289 k = 0.4306 0.4090-0.0000 ( 5178 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9789 -9.9789 -9.8989 -9.8989 -1.3612 -1.3437 -1.1687 -1.1246 -0.4156 -0.3755 -0.2042 -0.1810 -0.0827 -0.0787 0.3819 0.4407 6.3291 6.3796 6.7930 6.7988 7.3367 7.3564 8.2045 8.2774 k = 0.4236 0.4210-0.0000 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9756 -9.9756 -9.8993 -9.8993 -1.3544 -1.3353 -1.1671 -1.1180 -0.4104 -0.3649 -0.2264 -0.2008 -0.0964 -0.0890 0.3484 0.4112 6.3017 6.3477 6.8992 6.9057 7.4065 7.4355 8.2494 8.3255 k = 0.4167 0.4330-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9721 -9.9721 -9.8997 -9.8997 -1.3473 -1.3269 -1.1655 -1.1114 -0.4055 -0.3557 -0.2460 -0.2208 -0.1117 -0.0985 0.3146 0.3808 6.2725 6.3139 7.0128 7.0201 7.4842 7.5226 8.2940 8.3729 k = 0.4097 0.4450-0.0000 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9683 -9.9683 -9.9003 -9.9003 -1.3401 -1.3186 -1.1638 -1.1048 -0.4013 -0.3500 -0.2604 -0.2406 -0.1284 -0.1064 0.2809 0.3498 6.2427 6.2794 7.1331 7.1412 7.5681 7.6160 8.3382 8.4197 k = 0.4028 0.4571-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9645 -9.9645 -9.9011 -9.9011 -1.3330 -1.3107 -1.1621 -1.0983 -0.3980 -0.3511 -0.2662 -0.2601 -0.1461 -0.1120 0.2477 0.3183 6.2131 6.2453 7.2593 7.2684 7.6567 7.7140 8.3817 8.4656 k = 0.3958 0.4691-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9604 -9.9604 -9.9020 -9.9020 -1.3260 -1.3034 -1.1602 -1.0921 -0.3957 -0.3594 -0.2793 -0.2631 -0.1642 -0.1147 0.2154 0.2867 6.1844 6.2124 7.3904 7.4006 7.7482 7.8147 8.4244 8.5109 k = 0.3889 0.4811-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9563 -9.9563 -9.9031 -9.9031 -1.3194 -1.2970 -1.1583 -1.0863 -0.3943 -0.3716 -0.2979 -0.2555 -0.1808 -0.1140 0.1841 0.2551 6.1574 6.1814 7.5252 7.5368 7.8409 7.9165 8.4659 8.5555 k = 0.3819 0.4932-0.0000 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9520 -9.9520 -9.9045 -9.9045 -1.3132 -1.2918 -1.1561 -1.0809 -0.3937 -0.3845 -0.3156 -0.2504 -0.1916 -0.1097 0.1542 0.2237 6.1326 6.1527 7.6623 7.6754 7.9329 8.0175 8.5058 8.5994 k = 0.3750 0.5052-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9478 -9.9478 -9.9062 -9.9062 -1.3076 -1.2879 -1.1537 -1.0760 -0.3962 -0.3937 -0.3320 -0.2557 -0.1901 -0.1018 0.1257 0.1925 6.1103 6.1269 7.7993 7.8145 8.0223 8.1160 8.5430 8.6420 k = 0.3681 0.5172-0.0000 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9435 -9.9435 -9.9081 -9.9081 -1.3028 -1.2854 -1.1511 -1.0718 -0.4059 -0.3945 -0.3459 -0.2699 -0.1780 -0.0906 0.0991 0.1617 6.0911 6.1043 7.9335 7.9513 8.1070 8.2098 8.5754 8.6809 k = 0.3611 0.5292-0.0000 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9392 -9.9392 -9.9103 -9.9103 -1.2987 -1.2843 -1.1485 -1.0682 -0.4131 -0.3969 -0.3558 -0.2871 -0.1615 -0.0765 0.0747 0.1312 6.0750 6.0853 8.0601 8.0813 8.1847 8.2965 8.5992 8.7019 k = 0.3542 0.5413-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9349 -9.9349 -9.9129 -9.9129 -1.2953 -1.2843 -1.1460 -1.0653 -0.4177 -0.4017 -0.3599 -0.3044 -0.1443 -0.0600 0.0533 0.1011 6.0625 6.0699 8.1720 8.1982 8.2530 8.3722 8.6095 8.6836 k = 0.3472 0.5533-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9307 -9.9307 -9.9158 -9.9158 -1.2926 -1.2853 -1.1440 -1.0633 -0.4198 -0.4081 -0.3585 -0.3203 -0.1287 -0.0415 0.0363 0.0719 6.0537 6.0584 8.2581 8.2930 8.3104 8.4296 8.6096 8.6552 k = 0.3403 0.5653-0.0000 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9267 -9.9267 -9.9191 -9.9191 -1.2904 -1.2868 -1.1426 -1.0620 -0.4197 -0.4139 -0.3532 -0.3340 -0.1175 -0.0225 0.0264 0.0445 6.0488 6.0510 8.3074 8.3539 8.3549 8.4588 8.6134 8.6337 k = 0.3333 0.5774-0.0000 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9228 -9.9228 -9.9227 -9.9227 -1.2886 -1.2886 -1.1422 -1.0616 -0.4178 -0.4178 -0.3450 -0.3450 -0.1135 -0.0106 0.0262 0.0262 6.0478 6.0478 8.3218 8.3731 8.3731 8.4650 8.6225 8.6225 k = 0.3333 0.5774-0.0000 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9228 -9.9228 -9.9227 -9.9227 -1.2886 -1.2886 -1.1422 -1.0616 -0.4178 -0.4178 -0.3450 -0.3450 -0.1135 -0.0106 0.0262 0.0262 6.0478 6.0478 8.3218 8.3731 8.3731 8.4650 8.6225 8.6225 k = 0.3262 0.5651-0.0000 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9269 -9.9269 -9.9189 -9.9189 -1.2902 -1.2868 -1.1427 -1.0620 -0.4189 -0.4147 -0.3527 -0.3343 -0.1171 -0.0256 0.0367 0.0372 6.0490 6.0511 8.3102 8.3514 8.3625 8.4578 8.6175 8.6234 k = 0.3191 0.5528-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9315 -9.9315 -9.9152 -9.9152 -1.2914 -1.2848 -1.1443 -1.0632 -0.4168 -0.4117 -0.3565 -0.3220 -0.1257 -0.0513 0.0553 0.0610 6.0546 6.0587 8.2819 8.3090 8.3257 8.4308 8.6114 8.6118 k = 0.3121 0.5405-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9365 -9.9365 -9.9118 -9.9118 -1.2917 -1.2823 -1.1468 -1.0651 -0.4113 -0.4100 -0.3559 -0.3086 -0.1355 -0.0774 0.0792 0.0878 6.0648 6.0706 8.2444 8.2567 8.2692 8.3841 8.5891 8.6005 k = 0.3050 0.5282-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9420 -9.9420 -9.9087 -9.9087 -1.2909 -1.2791 -1.1501 -1.0675 -0.4106 -0.4026 -0.3510 -0.2950 -0.1437 -0.1018 0.1064 0.1163 6.0796 6.0870 8.1979 8.1980 8.2038 8.3245 8.5596 8.5817 k = 0.2979 0.5159-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9479 -9.9479 -9.9058 -9.9058 -1.2888 -1.2748 -1.1540 -1.0701 -0.4144 -0.3909 -0.3423 -0.2828 -0.1483 -0.1225 0.1357 0.1459 6.0990 6.1078 8.1202 8.1329 8.1589 8.2598 8.5256 8.5554 k = 0.2908 0.5036-0.0000 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9543 -9.9543 -9.9033 -9.9033 -1.2853 -1.2693 -1.1579 -1.0728 -0.4215 -0.3766 -0.3306 -0.2745 -0.1480 -0.1369 0.1665 0.1764 6.1229 6.1329 8.0363 8.0610 8.1144 8.1957 8.4887 8.5227 k = 0.2837 0.4914-0.0000 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9611 -9.9611 -9.9010 -9.9010 -1.2804 -1.2624 -1.1615 -1.0751 -0.4320 -0.3608 -0.3162 -0.2726 -0.1422 -0.1415 0.1984 0.2077 6.1513 6.1624 7.9494 7.9827 8.0702 8.1354 8.4505 8.4851 k = 0.2766 0.4791-0.0000 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9684 -9.9684 -9.8991 -9.8991 -1.2741 -1.2539 -1.1642 -1.0769 -0.4457 -0.3455 -0.2995 -0.2766 -0.1352 -0.1313 0.2311 0.2397 6.1842 6.1961 7.8609 7.8995 8.0269 8.0795 8.4116 8.4440 k = 0.2695 0.4668-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9761 -9.9761 -9.8976 -9.8976 -1.2670 -1.2441 -1.1653 -1.0777 -0.4618 -0.3368 -0.2806 -0.2783 -0.1201 -0.1157 0.2645 0.2722 6.2214 6.2340 7.7719 7.8134 7.9848 8.0273 8.3727 8.4006 k = 0.2624 0.4545-0.0000 ( 5210 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9842 -9.9842 -9.8964 -9.8964 -1.2597 -1.2329 -1.1639 -1.0771 -0.4796 -0.3421 -0.2675 -0.2596 -0.0995 -0.0963 0.2982 0.3051 6.2629 6.2761 7.6830 7.7258 7.9442 7.9784 8.3338 8.3555 k = 0.2553 0.4422-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9928 -9.9928 -9.8956 -9.8956 -1.2531 -1.2208 -1.1588 -1.0747 -0.4981 -0.3569 -0.2466 -0.2368 -0.0753 -0.0739 0.3323 0.3384 6.3085 6.3221 7.5948 7.6377 7.9051 7.9323 8.2946 8.3092 k = 0.2482 0.4299-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0017 -10.0017 -9.8952 -9.8952 -1.2482 -1.2084 -1.1490 -1.0699 -0.5165 -0.3746 -0.2212 -0.2124 -0.0490 -0.0488 0.3667 0.3718 6.3581 6.3719 7.5075 7.5498 7.8678 7.8887 8.2544 8.2619 k = 0.2411 0.4177-0.0000 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0110 -10.0110 -9.8952 -9.8952 -1.2455 -1.1965 -1.1341 -1.0619 -0.5341 -0.3925 -0.1934 -0.1865 -0.0221 -0.0206 0.4011 0.4054 6.4117 6.4253 7.4212 7.4627 7.8322 7.8474 8.2120 8.2137 k = 0.2340 0.4054-0.0000 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0207 -10.0207 -9.8956 -9.8956 -1.2449 -1.1862 -1.1143 -1.0498 -0.5502 -0.4093 -0.1640 -0.1594 0.0063 0.0089 0.4355 0.4390 6.4689 6.4823 7.3362 7.3764 7.7983 7.8085 8.1645 8.1663 k = 0.2270 0.3931-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0306 -10.0306 -9.8963 -9.8963 -1.2459 -1.1784 -1.0901 -1.0329 -0.5640 -0.4241 -0.1336 -0.1312 0.0360 0.0394 0.4698 0.4726 6.5296 6.5425 7.2525 7.2911 7.7662 7.7717 8.1141 8.1168 k = 0.2199 0.3808-0.0000 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0409 -10.0409 -9.8974 -9.8974 -1.2484 -1.1739 -1.0621 -1.0111 -0.5748 -0.4364 -0.1024 -0.1022 0.0668 0.0708 0.5039 0.5060 6.5935 6.6056 7.1701 7.2071 7.7358 7.7370 8.0625 8.0642 k = 0.2128 0.3685-0.0000 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0514 -10.0514 -9.8989 -9.8989 -1.2521 -1.1727 -1.0306 -0.9846 -0.5822 -0.4458 -0.0724 -0.0707 0.0984 0.1030 0.5377 0.5392 6.6604 6.6713 7.0891 7.1242 7.7045 7.7071 8.0090 8.0098 k = 0.2057 0.3562-0.0000 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0621 -10.0621 -9.9007 -9.9007 -1.2570 -1.1747 -0.9961 -0.9540 -0.5855 -0.4519 -0.0421 -0.0386 0.1307 0.1357 0.5711 0.5720 6.7298 6.7391 7.0095 7.0427 7.6739 7.6800 7.9521 7.9559 k = 0.1986 0.3440-0.0000 ( 5195 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.0729 -10.0729 -9.9029 -9.9029 -1.2631 -1.1799 -0.9588 -0.9196 -0.5844 -0.4544 -0.0113 -0.0062 0.1636 0.1691 0.6040 0.6044 6.8007 6.8075 6.9322 6.9630 7.6454 7.6546 7.8940 7.9011 k = 0.1915 0.3317-0.0000 ( 5199 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.0839 -10.0839 -9.9053 -9.9053 -1.2705 -1.1879 -0.9190 -0.8822 -0.5788 -0.4531 0.0199 0.0262 0.1971 0.2029 0.6364 0.6364 6.8420 6.8581 6.8910 6.8998 7.6189 7.6309 7.8354 7.8459 k = 0.1844 0.3194-0.0000 ( 5207 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.0950 -10.0950 -9.9081 -9.9081 -1.2792 -1.1985 -0.8770 -0.8420 -0.5685 -0.4479 0.0513 0.0587 0.2310 0.2373 0.6677 0.6681 6.7722 6.7985 6.9554 6.9555 7.5942 7.6089 7.7769 7.7909 k = 0.1773 0.3071-0.0000 ( 5203 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1062 -10.1062 -9.9111 -9.9111 -1.2892 -1.2115 -0.8330 -0.7996 -0.5537 -0.4387 0.0828 0.0910 0.2653 0.2721 0.6984 0.6991 6.6968 6.7216 7.0251 7.0296 7.5711 7.5887 7.7195 7.7371 k = 0.1702 0.2948-0.0000 ( 5199 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1173 -10.1173 -9.9143 -9.9143 -1.3004 -1.2265 -0.7872 -0.7552 -0.5346 -0.4257 0.1144 0.1232 0.3000 0.3074 0.7284 0.7294 6.6216 6.6444 7.0925 7.1035 7.5492 7.5704 7.6648 7.6859 k = 0.1631 0.2825-0.0000 ( 5209 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1284 -10.1284 -9.9177 -9.9177 -1.3128 -1.2431 -0.7400 -0.7092 -0.5116 -0.4090 0.1461 0.1551 0.3352 0.3432 0.7575 0.7587 6.5467 6.5676 7.1538 7.1739 7.5277 7.5543 7.6158 7.6399 k = 0.1560 0.2702-0.0000 ( 5213 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1395 -10.1395 -9.9213 -9.9213 -1.3261 -1.2609 -0.6916 -0.6620 -0.4850 -0.3889 0.1777 0.1867 0.3708 0.3795 0.7858 0.7872 6.4721 6.4912 7.2033 7.2351 7.5060 7.5409 7.5778 7.6039 k = 0.1489 0.2580-0.0000 ( 5213 PWs) bands (ev): -43.8246 -43.8246 -43.8244 -43.8244 -10.1504 -10.1504 -9.9251 -9.9251 -1.3403 -1.2797 -0.6425 -0.6141 -0.4554 -0.3657 0.2092 0.2181 0.4069 0.4163 0.8131 0.8146 6.3978 6.4150 7.2324 7.2746 7.4901 7.5296 7.5563 7.5859 k = 0.1418 0.2457-0.0000 ( 5207 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8244 -10.1611 -10.1611 -9.9289 -9.9289 -1.3551 -1.2990 -0.5929 -0.5656 -0.4232 -0.3397 0.2405 0.2490 0.4436 0.4538 0.8395 0.8410 6.3237 6.3392 7.2342 7.2768 7.4888 7.5189 7.5572 7.5935 k = 0.1348 0.2334-0.0000 ( 5207 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1716 -10.1716 -9.9329 -9.9328 -1.3704 -1.3187 -0.5432 -0.5171 -0.3888 -0.3115 0.2717 0.2796 0.4809 0.4918 0.8648 0.8663 6.2498 6.2636 7.2107 7.2454 7.4902 7.5095 7.5872 7.6230 k = 0.1277 0.2211-0.0000 ( 5211 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1819 -10.1819 -9.9368 -9.9368 -1.3859 -1.3384 -0.4938 -0.4690 -0.3527 -0.2813 0.3026 0.3099 0.5188 0.5305 0.8889 0.8904 6.1760 6.1882 7.1703 7.1970 7.4881 7.5023 7.6343 7.6634 k = 0.1206 0.2088-0.0000 ( 5219 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.1919 -10.1919 -9.9408 -9.9408 -1.4014 -1.3580 -0.4451 -0.4217 -0.3155 -0.2498 0.3333 0.3398 0.5574 0.5698 0.9119 0.9133 6.1023 6.1131 7.1201 7.1411 7.4860 7.4976 7.6839 7.7060 k = 0.1135 0.1965-0.0000 ( 5213 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2015 -10.2015 -9.9448 -9.9448 -1.4168 -1.3772 -0.3975 -0.3755 -0.2776 -0.2173 0.3637 0.3693 0.5968 0.6097 0.9337 0.9350 6.0290 6.0384 7.0643 7.0813 7.4852 7.4951 7.7289 7.7451 k = 0.1064 0.1843-0.0000 ( 5213 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2107 -10.2107 -9.9487 -9.9487 -1.4320 -1.3959 -0.3514 -0.3309 -0.2395 -0.1844 0.3937 0.3985 0.6369 0.6503 0.9542 0.9554 5.9560 5.9642 7.0051 7.0194 7.4862 7.4947 7.7652 7.7768 k = 0.0993 0.1720-0.0000 ( 5227 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2196 -10.2196 -9.9525 -9.9525 -1.4466 -1.4139 -0.3071 -0.2881 -0.2017 -0.1515 0.4234 0.4272 0.6776 0.6913 0.9734 0.9744 5.8837 5.8908 6.9440 6.9564 7.4891 7.4964 7.7902 7.7985 k = 0.0922 0.1597-0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2280 -10.2280 -9.9562 -9.9562 -1.4608 -1.4312 -0.2650 -0.2476 -0.1646 -0.1192 0.4525 0.4556 0.7189 0.7326 0.9913 0.9921 5.8124 5.8185 6.8817 6.8928 7.4937 7.4999 7.8027 7.8083 k = 0.0851 0.1474-0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2359 -10.2359 -9.9598 -9.9598 -1.4742 -1.4476 -0.2255 -0.2096 -0.1287 -0.0877 0.4811 0.4834 0.7604 0.7739 1.0079 1.0085 5.7424 5.7476 6.8192 6.8293 7.4999 7.5052 7.8027 7.8059 k = 0.0780 0.1351-0.0000 ( 5219 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2433 -10.2433 -9.9632 -9.9632 -1.4868 -1.4630 -0.1886 -0.1743 -0.0944 -0.0577 0.5089 0.5107 0.8019 0.8151 1.0230 1.0234 5.6742 5.6787 6.7572 6.7666 7.5075 7.5119 7.7917 7.7929 k = 0.0709 0.1228-0.0000 ( 5229 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2501 -10.2501 -9.9664 -9.9664 -1.4986 -1.4774 -0.1547 -0.1420 -0.0620 -0.0294 0.5359 0.5371 0.8429 0.8555 1.0367 1.0369 5.6085 5.6123 6.6966 6.7053 7.5162 7.5198 7.7721 7.7727 k = 0.0638 0.1106-0.0000 ( 5233 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2564 -10.2564 -9.9694 -9.9693 -1.5094 -1.4907 -0.1239 -0.1127 -0.0319 -0.0032 0.5617 0.5626 0.8830 0.8948 1.0491 1.0491 5.5457 5.5490 6.6381 6.6462 7.5259 7.5288 7.7469 7.7487 k = 0.0567 0.0983-0.0000 ( 5233 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2621 -10.2621 -9.9721 -9.9721 -1.5191 -1.5028 -0.0963 -0.0865 -0.0043 0.0207 0.5862 0.5868 0.9215 0.9323 1.0598 1.0600 5.4868 5.4895 6.5827 6.5902 7.5361 7.5383 7.7199 7.7225 k = 0.0496 0.0860-0.0000 ( 5235 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2672 -10.2672 -9.9745 -9.9745 -1.5277 -1.5136 -0.0720 -0.0635 0.0205 0.0420 0.6090 0.6094 0.9578 0.9675 1.0692 1.0695 5.4323 5.4346 6.5313 6.5381 7.5464 7.5481 7.6934 7.6964 k = 0.0426 0.0737-0.0000 ( 5235 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2716 -10.2716 -9.9767 -9.9767 -1.5352 -1.5233 -0.0509 -0.0438 0.0424 0.0605 0.6298 0.6300 0.9913 0.9997 1.0772 1.0776 5.3830 5.3849 6.4848 6.4908 7.5566 7.5578 7.6689 7.6720 k = 0.0355 0.0614-0.0000 ( 5239 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2754 -10.2754 -9.9785 -9.9785 -1.5414 -1.5316 -0.0330 -0.0272 0.0613 0.0762 0.6483 0.6484 1.0212 1.0283 1.0838 1.0844 5.3398 5.3413 6.4439 6.4491 7.5659 7.5668 7.6475 7.6505 k = 0.0284 0.0491-0.0000 ( 5239 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2785 -10.2785 -9.9801 -9.9801 -1.5464 -1.5386 -0.0184 -0.0138 0.0771 0.0888 0.6640 0.6640 1.0469 1.0525 1.0892 1.0899 5.3033 5.3045 6.4095 6.4138 7.5739 7.5746 7.6300 7.6326 k = 0.0213 0.0369-0.0000 ( 5243 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2810 -10.2810 -9.9813 -9.9813 -1.5501 -1.5443 -0.0069 -0.0036 0.0897 0.0984 0.6766 0.6766 1.0678 1.0718 1.0933 1.0941 5.2742 5.2751 6.3822 6.3854 7.5798 7.5802 7.6171 7.6192 k = 0.0142 0.0246-0.0000 ( 5235 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2827 -10.2827 -9.9821 -9.9821 -1.5525 -1.5486 0.0014 0.0036 0.0991 0.1049 0.6858 0.6859 1.0833 1.0857 1.0963 1.0971 5.2530 5.2536 6.3624 6.3646 7.5827 7.5830 7.6096 7.6110 k = 0.0071 0.0123-0.0000 ( 5231 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2838 -10.2838 -9.9827 -9.9827 -1.5536 -1.5516 0.0065 0.0076 0.1053 0.1082 0.6915 0.6915 1.0931 1.0937 1.0981 1.0990 5.2402 5.2405 6.3507 6.3518 7.5830 7.5830 7.6069 7.6076 k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2841 -10.2841 -9.9828 -9.9828 -1.5533 -1.5533 0.0086 0.0086 0.1084 0.1084 0.6934 0.6934 1.0963 1.0963 1.0993 1.0993 5.2360 5.2360 6.3471 6.3471 7.5826 7.5826 7.6066 7.6066 k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2841 -10.2841 -9.9828 -9.9828 -1.5533 -1.5533 0.0086 0.0086 0.1084 0.1084 0.6934 0.6934 1.0963 1.0963 1.0993 1.0993 5.2360 5.2360 6.3471 6.3471 7.5826 7.5826 7.6066 7.6066 k = 0.0000 0.0000 0.0140 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2838 -10.2838 -9.9833 -9.9833 -1.5513 -1.5513 0.0072 0.0072 0.1089 0.1089 0.6939 0.6939 1.0957 1.0957 1.0960 1.0960 5.2403 5.2403 6.3472 6.3472 7.5828 7.5828 7.6068 7.6068 k = 0.0000 0.0000 0.0281 ( 5239 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2827 -10.2827 -9.9845 -9.9845 -1.5453 -1.5453 0.0030 0.0030 0.1106 0.1106 0.6953 0.6953 1.0862 1.0862 1.0940 1.0940 5.2531 5.2531 6.3475 6.3475 7.5835 7.5835 7.6073 7.6073 k = 0.0000 0.0000 0.0421 ( 5239 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2810 -10.2810 -9.9866 -9.9866 -1.5354 -1.5354 -0.0041 -0.0041 0.1133 0.1133 0.6977 0.6977 1.0701 1.0701 1.0913 1.0913 5.2741 5.2741 6.3479 6.3479 7.5846 7.5846 7.6083 7.6083 k = 0.0000 0.0000 0.0561 ( 5239 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2785 -10.2785 -9.9895 -9.9895 -1.5215 -1.5215 -0.0141 -0.0141 0.1172 0.1172 0.7010 0.7010 1.0481 1.0481 1.0874 1.0874 5.3030 5.3030 6.3484 6.3484 7.5863 7.5863 7.6097 7.6097 k = 0.0000 0.0000 0.0702 ( 5233 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2754 -10.2754 -9.9932 -9.9932 -1.5038 -1.5038 -0.0270 -0.0270 0.1222 0.1222 0.7052 0.7052 1.0209 1.0209 1.0825 1.0825 5.3391 5.3391 6.3491 6.3491 7.5886 7.5886 7.6117 7.6117 k = 0.0000 0.0000 0.0842 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2716 -10.2716 -9.9977 -9.9977 -1.4822 -1.4822 -0.0431 -0.0431 0.1283 0.1283 0.7103 0.7103 0.9889 0.9889 1.0766 1.0766 5.3818 5.3818 6.3498 6.3498 7.5918 7.5918 7.6144 7.6144 k = 0.0000 0.0000 0.0982 ( 5221 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2671 -10.2671 -10.0029 -10.0029 -1.4569 -1.4569 -0.0623 -0.0623 0.1355 0.1355 0.7163 0.7163 0.9530 0.9530 1.0697 1.0697 5.4303 5.4303 6.3504 6.3504 7.5958 7.5958 7.6179 7.6179 k = 0.0000 0.0000 0.1123 ( 5221 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2620 -10.2620 -10.0088 -10.0088 -1.4280 -1.4280 -0.0848 -0.0848 0.1438 0.1438 0.7231 0.7231 0.9140 0.9140 1.0618 1.0618 5.4837 5.4837 6.3509 6.3509 7.6008 7.6008 7.6223 7.6223 k = 0.0000 0.0000 0.1263 ( 5221 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2563 -10.2563 -10.0154 -10.0154 -1.3955 -1.3955 -0.1107 -0.1107 0.1532 0.1532 0.7308 0.7308 0.8727 0.8727 1.0531 1.0531 5.5411 5.5411 6.3511 6.3511 7.6071 7.6071 7.6278 7.6278 k = 0.0000 0.0000 0.1403 ( 5215 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2500 -10.2500 -10.0226 -10.0226 -1.3596 -1.3596 -0.1401 -0.1401 0.1637 0.1637 0.7393 0.7393 0.8298 0.8298 1.0435 1.0435 5.6016 5.6016 6.3509 6.3509 7.6147 7.6147 7.6345 7.6345 k = 0.0000 0.0000 0.1544 ( 5203 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2431 -10.2431 -10.0304 -10.0304 -1.3205 -1.3205 -0.1732 -0.1732 0.1754 0.1754 0.7485 0.7485 0.7861 0.7861 1.0331 1.0331 5.6640 5.6640 6.3502 6.3502 7.6237 7.6237 7.6426 7.6426 k = 0.0000 0.0000 0.1684 ( 5215 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2357 -10.2357 -10.0387 -10.0387 -1.2782 -1.2782 -0.2098 -0.2098 0.1881 0.1881 0.7423 0.7423 0.7585 0.7585 1.0220 1.0220 5.7275 5.7275 6.3488 6.3488 7.6343 7.6343 7.6522 7.6522 k = 0.0000 0.0000 0.1824 ( 5227 PWs) bands (ev): -43.8247 -43.8247 -43.8245 -43.8245 -10.2278 -10.2278 -10.0476 -10.0476 -1.2331 -1.2331 -0.2500 -0.2500 0.2020 0.2020 0.6991 0.6991 0.7692 0.7692 1.0102 1.0102 5.7910 5.7910 6.3464 6.3464 7.6465 7.6465 7.6633 7.6633 k = 0.0000 0.0000 0.1965 ( 5227 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2194 -10.2194 -10.0568 -10.0568 -1.1851 -1.1851 -0.2937 -0.2937 0.2170 0.2170 0.6569 0.6569 0.7804 0.7804 0.9979 0.9979 5.8535 5.8535 6.3428 6.3428 7.6606 7.6606 7.6761 7.6761 k = 0.0000 0.0000 0.2105 ( 5215 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2106 -10.2106 -10.0665 -10.0665 -1.1347 -1.1347 -0.3407 -0.3407 0.2332 0.2332 0.6161 0.6161 0.7923 0.7923 0.9850 0.9850 5.9141 5.9141 6.3378 6.3378 7.6765 7.6765 7.6906 7.6906 k = 0.0000 0.0000 0.2245 ( 5215 PWs) bands (ev): -43.8246 -43.8246 -43.8245 -43.8245 -10.2013 -10.2013 -10.0765 -10.0765 -1.0819 -1.0819 -0.3908 -0.3908 0.2506 0.2506 0.5770 0.5770 0.8047 0.8047 0.9717 0.9717 5.9719 5.9719 6.3309 6.3309 7.6942 7.6942 7.7070 7.7070 k = 0.0000 0.0000 0.2386 ( 5233 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1917 -10.1917 -10.0867 -10.0867 -1.0272 -1.0272 -0.4436 -0.4436 0.2693 0.2693 0.5399 0.5399 0.8175 0.8175 0.9581 0.9581 6.0261 6.0261 6.3218 6.3218 7.7139 7.7139 7.7254 7.7254 k = 0.0000 0.0000 0.2526 ( 5233 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1818 -10.1818 -10.0972 -10.0972 -0.9706 -0.9706 -0.4987 -0.4987 0.2893 0.2893 0.5047 0.5047 0.8308 0.8308 0.9441 0.9441 6.0762 6.0762 6.3101 6.3101 7.7356 7.7356 7.7456 7.7456 k = 0.0000 0.0000 0.2666 ( 5227 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1717 -10.1717 -10.1078 -10.1078 -0.9127 -0.9127 -0.5557 -0.5557 0.3106 0.3106 0.4715 0.4715 0.8445 0.8445 0.9299 0.9299 6.1218 6.1218 6.2955 6.2955 7.7592 7.7592 7.7678 7.7678 k = 0.0000 0.0000 0.2806 ( 5246 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1613 -10.1613 -10.1185 -10.1185 -0.8536 -0.8536 -0.6142 -0.6142 0.3333 0.3333 0.4403 0.4403 0.8584 0.8584 0.9156 0.9156 6.1624 6.1624 6.2773 6.2773 7.7847 7.7847 7.7919 7.7919 k = 0.0000 0.0000 0.2947 ( 5246 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1507 -10.1507 -10.1293 -10.1293 -0.7939 -0.7939 -0.6737 -0.6737 0.3575 0.3575 0.4109 0.4109 0.8725 0.8725 0.9012 0.9012 6.1982 6.1982 6.2553 6.2553 7.8121 7.8121 7.8180 7.8180 k = 0.0000 0.0000 0.3087 ( 5264 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1400 -10.1400 -10.1400 -10.1400 -0.7337 -0.7337 -0.7337 -0.7337 0.3834 0.3834 0.3834 0.3834 0.8868 0.8868 0.8868 0.8868 6.2291 6.2291 6.2291 6.2291 7.8414 7.8414 7.8414 7.8414 k = 0.0000 0.0000 0.3087 ( 5264 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1400 -10.1400 -10.1400 -10.1400 -0.7337 -0.7337 -0.7337 -0.7337 0.3834 0.3834 0.3834 0.3834 0.8868 0.8868 0.8868 0.8868 6.2291 6.2291 6.2291 6.2291 7.8414 7.8414 7.8414 7.8414 k = 0.0122 0.0070 0.3087 ( 5246 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1398 -10.1398 -10.1398 -10.1398 -0.7348 -0.7348 -0.7333 -0.7333 0.3811 0.3811 0.3831 0.3831 0.8850 0.8850 0.8851 0.8851 6.2314 6.2314 6.2335 6.2335 7.8339 7.8339 7.8377 7.8377 k = 0.0244 0.0141 0.3087 ( 5234 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1390 -10.1390 -10.1390 -10.1390 -0.7365 -0.7365 -0.7334 -0.7334 0.3761 0.3761 0.3803 0.3803 0.8798 0.8798 0.8798 0.8798 6.2403 6.2403 6.2445 6.2445 7.8152 7.8152 7.8247 7.8247 k = 0.0366 0.0211 0.3087 ( 5222 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1376 -10.1376 -10.1376 -10.1376 -0.7388 -0.7388 -0.7342 -0.7342 0.3687 0.3687 0.3749 0.3749 0.8711 0.8711 0.8712 0.8712 6.2556 6.2556 6.2619 6.2619 7.7891 7.7891 7.8024 7.8024 k = 0.0488 0.0282 0.3087 ( 5226 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1358 -10.1358 -10.1358 -10.1358 -0.7418 -0.7418 -0.7357 -0.7357 0.3587 0.3587 0.3671 0.3671 0.8592 0.8592 0.8594 0.8594 6.2767 6.2767 6.2851 6.2851 7.7582 7.7582 7.7737 7.7737 k = 0.0610 0.0352 0.3087 ( 5224 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1334 -10.1334 -10.1334 -10.1334 -0.7456 -0.7456 -0.7380 -0.7380 0.3463 0.3463 0.3568 0.3568 0.8445 0.8445 0.8449 0.8449 6.3029 6.3029 6.3132 6.3132 7.7248 7.7248 7.7412 7.7412 k = 0.0732 0.0422 0.3087 ( 5216 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1305 -10.1305 -10.1305 -10.1305 -0.7502 -0.7502 -0.7411 -0.7411 0.3315 0.3315 0.3441 0.3441 0.8273 0.8273 0.8279 0.8279 6.3331 6.3331 6.3454 6.3454 7.6909 7.6909 7.7075 7.7075 k = 0.0854 0.0493 0.3087 ( 5216 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1272 -10.1272 -10.1272 -10.1272 -0.7558 -0.7558 -0.7452 -0.7452 0.3145 0.3145 0.3292 0.3292 0.8079 0.8079 0.8088 0.8088 6.3661 6.3661 6.3803 6.3803 7.6585 7.6585 7.6747 7.6747 k = 0.0976 0.0563 0.3087 ( 5216 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1234 -10.1234 -10.1234 -10.1234 -0.7624 -0.7624 -0.7504 -0.7504 0.2955 0.2955 0.3123 0.3123 0.7869 0.7869 0.7880 0.7880 6.4004 6.4004 6.4163 6.4163 7.6291 7.6291 7.6448 7.6448 k = 0.1098 0.0634 0.3087 ( 5206 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1191 -10.1191 -10.1191 -10.1191 -0.7701 -0.7701 -0.7568 -0.7568 0.2747 0.2747 0.2934 0.2934 0.7645 0.7645 0.7660 0.7660 6.4342 6.4342 6.4517 6.4517 7.6044 7.6044 7.6196 7.6196 k = 0.1220 0.0704 0.3087 ( 5214 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1144 -10.1144 -10.1144 -10.1144 -0.7792 -0.7792 -0.7645 -0.7645 0.2523 0.2523 0.2729 0.2729 0.7413 0.7413 0.7432 0.7432 6.4656 6.4656 6.4844 6.4844 7.5861 7.5861 7.6009 7.6009 k = 0.1341 0.0774 0.3087 ( 5206 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1093 -10.1093 -10.1093 -10.1093 -0.7897 -0.7897 -0.7738 -0.7738 0.2286 0.2286 0.2511 0.2511 0.7175 0.7175 0.7198 0.7198 6.4925 6.4925 6.5122 6.5122 7.5754 7.5754 7.5902 7.5902 k = 0.1463 0.0845 0.3087 ( 5206 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1038 -10.1038 -10.1038 -10.1038 -0.8018 -0.8018 -0.7848 -0.7848 0.2041 0.2041 0.2282 0.2282 0.6937 0.6937 0.6963 0.6963 6.5132 6.5132 6.5334 6.5334 7.5735 7.5735 7.5887 7.5887 k = 0.1585 0.0915 0.3087 ( 5206 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.0980 -10.0980 -10.0980 -10.0980 -0.8156 -0.8156 -0.7977 -0.7977 0.1792 0.1792 0.2046 0.2046 0.6699 0.6699 0.6728 0.6728 6.5263 6.5263 6.5463 6.5463 7.5805 7.5805 7.5966 7.5966 k = 0.1707 0.0986 0.3087 ( 5210 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.0918 -10.0918 -10.0918 -10.0918 -0.8313 -0.8313 -0.8125 -0.8125 0.1541 0.1541 0.1806 0.1806 0.6465 0.6465 0.6497 0.6497 6.5309 6.5309 6.5504 6.5504 7.5958 7.5958 7.6132 7.6132 k = 0.1829 0.1056 0.3087 ( 5202 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8245 -10.0854 -10.0854 -10.0854 -10.0854 -0.8488 -0.8488 -0.8294 -0.8294 0.1293 0.1293 0.1567 0.1567 0.6237 0.6237 0.6272 0.6272 6.5273 6.5273 6.5457 6.5457 7.6178 7.6178 7.6368 7.6368 k = 0.1951 0.1127 0.3087 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0787 -10.0787 -10.0787 -10.0787 -0.8683 -0.8683 -0.8485 -0.8485 0.1052 0.1052 0.1331 0.1331 0.6017 0.6017 0.6052 0.6052 6.5160 6.5160 6.5332 6.5332 7.6441 7.6441 7.6646 7.6646 k = 0.2073 0.1197 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0718 -10.0718 -10.0718 -10.0718 -0.8897 -0.8897 -0.8697 -0.8697 0.0821 0.0821 0.1102 0.1102 0.5805 0.5805 0.5841 0.5841 6.4983 6.4983 6.5139 6.5139 7.6716 7.6716 7.6933 7.6933 k = 0.2195 0.1267 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0647 -10.0647 -10.0647 -10.0647 -0.9130 -0.9130 -0.8930 -0.8930 0.0602 0.0602 0.0883 0.0883 0.5603 0.5603 0.5639 0.5639 6.4752 6.4752 6.4893 6.4893 7.6975 7.6975 7.7197 7.7197 k = 0.2317 0.1338 0.3087 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0575 -10.0575 -10.0575 -10.0575 -0.9381 -0.9381 -0.9182 -0.9182 0.0397 0.0397 0.0674 0.0674 0.5412 0.5412 0.5447 0.5447 6.4481 6.4481 6.4607 6.4607 7.7192 7.7192 7.7412 7.7412 k = 0.2439 0.1408 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0502 -10.0502 -10.0502 -10.0502 -0.9648 -0.9648 -0.9453 -0.9453 0.0208 0.0208 0.0479 0.0479 0.5232 0.5232 0.5266 0.5266 6.4181 6.4181 6.4292 6.4292 7.7350 7.7350 7.7562 7.7562 k = 0.2561 0.1479 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0428 -10.0428 -10.0428 -10.0428 -0.9928 -0.9928 -0.9739 -0.9739 0.0034 0.0034 0.0296 0.0296 0.5063 0.5063 0.5096 0.5096 6.3860 6.3860 6.3958 6.3958 7.7441 7.7441 7.7637 7.7637 k = 0.2683 0.1549 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0355 -10.0355 -10.0354 -10.0354 -1.0220 -1.0220 -1.0038 -1.0038 -0.0124 -0.0124 0.0128 0.0128 0.4907 0.4907 0.4937 0.4937 6.3527 6.3527 6.3612 6.3612 7.7464 7.7464 7.7641 7.7641 k = 0.2805 0.1619 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0281 -10.0281 -10.0281 -10.0281 -1.0521 -1.0521 -1.0347 -1.0347 -0.0267 -0.0267 -0.0028 -0.0028 0.4762 0.4762 0.4790 0.4790 6.3189 6.3189 6.3262 6.3262 7.7424 7.7424 7.7581 7.7581 k = 0.2927 0.1690 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0209 -10.0209 -10.0208 -10.0208 -1.0826 -1.0826 -1.0661 -1.0661 -0.0396 -0.0396 -0.0170 -0.0170 0.4630 0.4630 0.4655 0.4655 6.2849 6.2849 6.2912 6.2912 7.7330 7.7330 7.7468 7.7468 k = 0.3049 0.1760 0.3087 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0137 -10.0137 -10.0137 -10.0137 -1.1134 -1.1134 -1.0979 -1.0979 -0.0512 -0.0512 -0.0301 -0.0301 0.4510 0.4510 0.4533 0.4533 6.2514 6.2514 6.2566 6.2566 7.7193 7.7193 7.7313 7.7313 k = 0.3171 0.1831 0.3087 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0067 -10.0067 -10.0067 -10.0067 -1.1440 -1.1440 -1.1295 -1.1295 -0.0616 -0.0616 -0.0421 -0.0421 0.4403 0.4403 0.4422 0.4422 6.2186 6.2186 6.2229 6.2229 7.7023 7.7023 7.7127 7.7127 k = 0.3293 0.1901 0.3087 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0000 -10.0000 -10.0000 -10.0000 -1.1741 -1.1741 -1.1607 -1.1607 -0.0711 -0.0711 -0.0530 -0.0530 0.4307 0.4307 0.4323 0.4323 6.1868 6.1868 6.1904 6.1904 7.6829 7.6829 7.6920 7.6920 k = 0.3415 0.1971 0.3087 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9935 -9.9935 -9.9934 -9.9934 -1.2035 -1.2035 -1.1912 -1.1912 -0.0795 -0.0795 -0.0630 -0.0630 0.4222 0.4222 0.4235 0.4235 6.1563 6.1563 6.1592 6.1592 7.6621 7.6621 7.6700 7.6700 k = 0.3537 0.2042 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9872 -9.9872 -9.9872 -9.9872 -1.2319 -1.2319 -1.2206 -1.2206 -0.0872 -0.0872 -0.0722 -0.0722 0.4148 0.4148 0.4159 0.4159 6.1273 6.1273 6.1296 6.1296 7.6405 7.6405 7.6474 7.6474 k = 0.3659 0.2112 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9813 -9.9813 -9.9813 -9.9813 -1.2589 -1.2589 -1.2486 -1.2486 -0.0941 -0.0941 -0.0806 -0.0806 0.4083 0.4083 0.4092 0.4092 6.1000 6.1000 6.1018 6.1018 7.6189 7.6189 7.6248 7.6248 k = 0.3780 0.2183 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9758 -9.9758 -9.9758 -9.9758 -1.2844 -1.2844 -1.2751 -1.2751 -0.1003 -0.1003 -0.0882 -0.0882 0.4029 0.4029 0.4035 0.4035 6.0745 6.0745 6.0759 6.0759 7.5976 7.5976 7.6028 7.6028 k = 0.3902 0.2253 0.3087 ( 5178 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9707 -9.9707 -9.9707 -9.9707 -1.3080 -1.3080 -1.2998 -1.2998 -0.1058 -0.1058 -0.0951 -0.0951 0.3982 0.3982 0.3987 0.3987 6.0511 6.0511 6.0521 6.0521 7.5773 7.5773 7.5817 7.5817 k = 0.4024 0.2323 0.3087 ( 5166 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9660 -9.9660 -9.9660 -9.9660 -1.3297 -1.3297 -1.3224 -1.3224 -0.1107 -0.1107 -0.1014 -0.1014 0.3944 0.3944 0.3947 0.3947 6.0298 6.0298 6.0305 6.0305 7.5582 7.5582 7.5621 7.5621 k = 0.4146 0.2394 0.3087 ( 5172 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9618 -9.9618 -9.9618 -9.9618 -1.3492 -1.3492 -1.3428 -1.3428 -0.1150 -0.1150 -0.1069 -0.1069 0.3912 0.3912 0.3915 0.3915 6.0107 6.0107 6.0112 6.0112 7.5407 7.5407 7.5440 7.5440 k = 0.4268 0.2464 0.3087 ( 5174 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9581 -9.9581 -9.9581 -9.9581 -1.3663 -1.3663 -1.3609 -1.3609 -0.1186 -0.1186 -0.1118 -0.1118 0.3887 0.3887 0.3888 0.3888 5.9940 5.9940 5.9943 5.9944 7.5251 7.5251 7.5279 7.5279 k = 0.4390 0.2535 0.3087 ( 5174 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9549 -9.9549 -9.9549 -9.9549 -1.3809 -1.3809 -1.3765 -1.3765 -0.1217 -0.1217 -0.1161 -0.1161 0.3866 0.3866 0.3867 0.3867 5.9797 5.9797 5.9799 5.9799 7.5116 7.5116 7.5139 7.5139 k = 0.4512 0.2605 0.3087 ( 5180 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9523 -9.9523 -9.9523 -9.9523 -1.3930 -1.3930 -1.3895 -1.3895 -0.1241 -0.1241 -0.1197 -0.1197 0.3851 0.3851 0.3851 0.3851 5.9679 5.9679 5.9681 5.9681 7.5004 7.5004 7.5022 7.5022 k = 0.4634 0.2676 0.3087 ( 5176 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9502 -9.9502 -9.9502 -9.9502 -1.4024 -1.4024 -1.3997 -1.3997 -0.1258 -0.1258 -0.1226 -0.1226 0.3839 0.3839 0.3839 0.3839 5.9587 5.9587 5.9588 5.9588 7.4915 7.4915 7.4929 7.4929 k = 0.4756 0.2746 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9488 -9.9488 -9.9488 -9.9488 -1.4090 -1.4090 -1.4073 -1.4073 -0.1270 -0.1270 -0.1248 -0.1248 0.3831 0.3831 0.3831 0.3831 5.9521 5.9521 5.9521 5.9521 7.4852 7.4852 7.4861 7.4861 k = 0.4878 0.2816 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9479 -9.9479 -9.9479 -9.9479 -1.4128 -1.4128 -1.4120 -1.4120 -0.1274 -0.1274 -0.1263 -0.1263 0.3826 0.3826 0.3826 0.3826 5.9481 5.9481 5.9481 5.9481 7.4815 7.4815 7.4819 7.4819 k = 0.5000 0.2887 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9476 -9.9476 -9.9476 -9.9476 -1.4138 -1.4138 -1.4138 -1.4138 -0.1272 -0.1272 -0.1272 -0.1272 0.3825 0.3825 0.3825 0.3825 5.9468 5.9468 5.9468 5.9468 7.4804 7.4804 7.4804 7.4804 k = 0.5000 0.2887 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9476 -9.9476 -9.9476 -9.9476 -1.4138 -1.4138 -1.4138 -1.4138 -0.1272 -0.1272 -0.1272 -0.1272 0.3825 0.3825 0.3825 0.3825 5.9468 5.9468 5.9468 5.9468 7.4804 7.4804 7.4804 7.4804 k = 0.4931 0.3007 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9475 -9.9475 -9.9475 -9.9475 -1.4143 -1.4143 -1.4123 -1.4123 -0.1390 -0.1390 -0.1185 -0.1185 0.3717 0.3717 0.3922 0.3922 5.9488 5.9488 5.9523 5.9523 7.4807 7.4807 7.4849 7.4849 k = 0.4861 0.3127 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9472 -9.9472 -9.9472 -9.9472 -1.4136 -1.4136 -1.4097 -1.4097 -0.1536 -0.1536 -0.1131 -0.1131 0.3601 0.3601 0.4008 0.4008 5.9583 5.9583 5.9654 5.9654 7.4859 7.4859 7.4944 7.4944 k = 0.4792 0.3248 0.3087 ( 5178 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9467 -9.9467 -9.9467 -9.9467 -1.4120 -1.4120 -1.4060 -1.4060 -0.1711 -0.1711 -0.1111 -0.1111 0.3481 0.3481 0.4082 0.4082 5.9752 5.9752 5.9858 5.9858 7.4960 7.4960 7.5088 7.5088 k = 0.4722 0.3368 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9461 -9.9461 -9.9461 -9.9461 -1.4093 -1.4093 -1.4012 -1.4012 -0.1912 -0.1912 -0.1126 -0.1126 0.3359 0.3359 0.4144 0.4144 5.9991 5.9991 6.0132 6.0132 7.5109 7.5109 7.5281 7.5281 k = 0.4653 0.3488 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9453 -9.9453 -9.9453 -9.9453 -1.4056 -1.4056 -1.3954 -1.3954 -0.2138 -0.2138 -0.1179 -0.1179 0.3240 0.3240 0.4195 0.4195 6.0295 6.0295 6.0470 6.0470 7.5305 7.5305 7.5523 7.5523 k = 0.4583 0.3608 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9443 -9.9443 -9.9443 -9.9443 -1.4010 -1.4010 -1.3886 -1.3886 -0.2386 -0.2386 -0.1270 -0.1270 0.3128 0.3128 0.4236 0.4236 6.0659 6.0659 6.0867 6.0867 7.5547 7.5547 7.5811 7.5811 k = 0.4514 0.3729 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9432 -9.9432 -9.9432 -9.9432 -1.3955 -1.3955 -1.3807 -1.3807 -0.2657 -0.2657 -0.1399 -0.1399 0.3027 0.3027 0.4269 0.4269 6.1076 6.1076 6.1315 6.1315 7.5830 7.5830 7.6144 7.6144 k = 0.4444 0.3849 0.3087 ( 5208 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9419 -9.9419 -9.9419 -9.9419 -1.3893 -1.3893 -1.3719 -1.3719 -0.2945 -0.2945 -0.1564 -0.1564 0.2938 0.2938 0.4294 0.4294 6.1538 6.1538 6.1807 6.1807 7.6149 7.6149 7.6515 7.6515 k = 0.4375 0.3969 0.3087 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9406 -9.9406 -9.9406 -9.9406 -1.3823 -1.3823 -1.3623 -1.3623 -0.3251 -0.3251 -0.1763 -0.1763 0.2864 0.2864 0.4314 0.4314 6.2038 6.2038 6.2335 6.2335 7.6490 7.6490 7.6913 7.6913 k = 0.4306 0.4090 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9391 -9.9391 -9.9391 -9.9391 -1.3747 -1.3747 -1.3518 -1.3518 -0.3569 -0.3569 -0.1990 -0.1990 0.2805 0.2805 0.4330 0.4330 6.2567 6.2567 6.2888 6.2888 7.6835 7.6835 7.7322 7.7322 k = 0.4236 0.4210 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9376 -9.9376 -9.9376 -9.9376 -1.3667 -1.3667 -1.3406 -1.3406 -0.3896 -0.3896 -0.2241 -0.2241 0.2759 0.2759 0.4342 0.4342 6.3118 6.3118 6.3460 6.3460 7.7150 7.7150 7.7712 7.7712 k = 0.4167 0.4330 0.3087 ( 5200 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9360 -9.9360 -9.9360 -9.9360 -1.3583 -1.3583 -1.3289 -1.3289 -0.4230 -0.4230 -0.2508 -0.2508 0.2725 0.2725 0.4353 0.4353 6.3681 6.3681 6.4040 6.4040 7.7388 7.7388 7.8042 7.8042 k = 0.4097 0.4450 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9344 -9.9344 -9.9344 -9.9344 -1.3496 -1.3496 -1.3166 -1.3166 -0.4565 -0.4565 -0.2786 -0.2786 0.2702 0.2702 0.4361 0.4361 6.4250 6.4250 6.4621 6.4621 7.7496 7.7496 7.8259 7.8259 k = 0.4028 0.4571 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9328 -9.9328 -9.9328 -9.9328 -1.3409 -1.3409 -1.3041 -1.3041 -0.4897 -0.4897 -0.3067 -0.3067 0.2687 0.2687 0.4369 0.4369 6.4817 6.4817 6.5194 6.5194 7.7435 7.7435 7.8315 7.8315 k = 0.3958 0.4691 0.3087 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9312 -9.9312 -9.9312 -9.9312 -1.3323 -1.3323 -1.2915 -1.2915 -0.5222 -0.5222 -0.3345 -0.3345 0.2680 0.2680 0.4376 0.4376 6.5376 6.5376 6.5753 6.5753 7.7207 7.7207 7.8192 7.8192 k = 0.3889 0.4811 0.3087 ( 5206 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9296 -9.9296 -9.9296 -9.9296 -1.3240 -1.3240 -1.2791 -1.2791 -0.5534 -0.5534 -0.3614 -0.3614 0.2678 0.2678 0.4382 0.4382 6.5921 6.5921 6.6290 6.6290 7.6847 7.6847 7.7917 7.7917 k = 0.3819 0.4932 0.3087 ( 5206 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9282 -9.9282 -9.9282 -9.9282 -1.3163 -1.3163 -1.2670 -1.2670 -0.5827 -0.5827 -0.3866 -0.3866 0.2679 0.2679 0.4388 0.4388 6.6444 6.6444 6.6799 6.6799 7.6406 7.6406 7.7541 7.7541 k = 0.3750 0.5052 0.3087 ( 5206 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9268 -9.9268 -9.9268 -9.9268 -1.3092 -1.3092 -1.2557 -1.2557 -0.6097 -0.6097 -0.4097 -0.4097 0.2684 0.2684 0.4394 0.4394 6.6939 6.6939 6.7271 6.7271 7.5929 7.5929 7.7116 7.7116 k = 0.3681 0.5172 0.3087 ( 5198 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9256 -9.9256 -9.9256 -9.9256 -1.3031 -1.3031 -1.2454 -1.2454 -0.6337 -0.6337 -0.4300 -0.4300 0.2689 0.2689 0.4399 0.4399 6.7397 6.7397 6.7698 6.7698 7.5451 7.5451 7.6687 7.6687 k = 0.3611 0.5292 0.3087 ( 5186 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9245 -9.9245 -9.9245 -9.9245 -1.2980 -1.2980 -1.2366 -1.2366 -0.6543 -0.6543 -0.4473 -0.4473 0.2695 0.2695 0.4404 0.4404 6.7806 6.7806 6.8070 6.8070 7.5005 7.5005 7.6287 7.6287 k = 0.3542 0.5413 0.3087 ( 5184 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9237 -9.9237 -9.9237 -9.9237 -1.2940 -1.2940 -1.2294 -1.2294 -0.6707 -0.6707 -0.4610 -0.4610 0.2701 0.2701 0.4408 0.4408 6.8151 6.8151 6.8376 6.8376 7.4618 7.4618 7.5945 7.5945 k = 0.3472 0.5533 0.3087 ( 5184 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9230 -9.9230 -9.9230 -9.9230 -1.2912 -1.2912 -1.2243 -1.2243 -0.6828 -0.6828 -0.4710 -0.4710 0.2706 0.2706 0.4411 0.4411 6.8415 6.8415 6.8602 6.8602 7.4317 7.4317 7.5684 7.5684 k = 0.3403 0.5653 0.3087 ( 5188 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9226 -9.9226 -1.2897 -1.2897 -1.2212 -1.2212 -0.6900 -0.6900 -0.4770 -0.4770 0.2709 0.2709 0.4413 0.4413 6.8580 6.8580 6.8740 6.8740 7.4127 7.4127 7.5522 7.5522 k = 0.3333 0.5774 0.3087 ( 5196 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9224 -9.9224 -1.2892 -1.2892 -1.2202 -1.2202 -0.6924 -0.6924 -0.4790 -0.4790 0.2710 0.2710 0.4413 0.4413 6.8635 6.8635 6.8785 6.8785 7.4063 7.4063 7.5468 7.5468 k = 0.3333 0.5774 0.3087 ( 5196 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9224 -9.9224 -1.2892 -1.2892 -1.2202 -1.2202 -0.6924 -0.6924 -0.4790 -0.4790 0.2710 0.2710 0.4413 0.4413 6.8635 6.8635 6.8785 6.8785 7.4063 7.4063 7.5468 7.5468 k = 0.3262 0.5651 0.3087 ( 5196 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9226 -9.9226 -1.2896 -1.2896 -1.2211 -1.2211 -0.6900 -0.6900 -0.4770 -0.4770 0.2709 0.2709 0.4413 0.4413 6.8582 6.8582 6.8741 6.8741 7.4127 7.4127 7.5522 7.5522 k = 0.3191 0.5528 0.3087 ( 5186 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9231 -9.9231 -9.9231 -9.9231 -1.2907 -1.2907 -1.2236 -1.2236 -0.6829 -0.6829 -0.4709 -0.4709 0.2705 0.2705 0.4411 0.4411 6.8437 6.8437 6.8620 6.8620 7.4305 7.4305 7.5675 7.5675 k = 0.3121 0.5405 0.3087 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9239 -9.9239 -9.9239 -9.9239 -1.2923 -1.2923 -1.2272 -1.2272 -0.6715 -0.6715 -0.4611 -0.4611 0.2698 0.2698 0.4407 0.4407 6.8227 6.8227 6.8440 6.8440 7.4572 7.4572 7.5908 7.5908 k = 0.3050 0.5282 0.3087 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9251 -9.9251 -9.9251 -9.9251 -1.2938 -1.2938 -1.2313 -1.2313 -0.6564 -0.6564 -0.4478 -0.4478 0.2688 0.2688 0.4402 0.4402 6.7978 6.7978 6.8222 6.8222 7.4901 7.4901 7.6201 7.6201 k = 0.2979 0.5159 0.3087 ( 5174 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9267 -9.9267 -9.9267 -9.9267 -1.2951 -1.2951 -1.2353 -1.2353 -0.6381 -0.6381 -0.4313 -0.4313 0.2676 0.2676 0.4396 0.4396 6.7711 6.7711 6.7984 6.7984 7.5271 7.5271 7.6535 7.6535 k = 0.2908 0.5036 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9287 -9.9287 -9.9287 -9.9287 -1.2957 -1.2957 -1.2388 -1.2388 -0.6170 -0.6170 -0.4121 -0.4121 0.2661 0.2661 0.4389 0.4389 6.7440 6.7440 6.7738 6.7738 7.5662 7.5662 7.6893 7.6893 k = 0.2837 0.4914 0.3087 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9310 -9.9310 -9.9310 -9.9310 -1.2954 -1.2954 -1.2413 -1.2413 -0.5938 -0.5938 -0.3903 -0.3903 0.2645 0.2645 0.4382 0.4382 6.7178 6.7178 6.7495 6.7495 7.6062 7.6062 7.7260 7.7260 k = 0.2766 0.4791 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9338 -9.9338 -9.9338 -9.9338 -1.2938 -1.2938 -1.2424 -1.2424 -0.5687 -0.5687 -0.3665 -0.3665 0.2626 0.2626 0.4375 0.4375 6.6929 6.6929 6.7263 6.7263 7.6456 7.6456 7.7623 7.7623 k = 0.2695 0.4668 0.3087 ( 5178 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9370 -9.9370 -9.9370 -9.9370 -1.2908 -1.2908 -1.2420 -1.2420 -0.5422 -0.5422 -0.3408 -0.3408 0.2608 0.2608 0.4368 0.4368 6.6701 6.6701 6.7048 6.7048 7.6836 7.6836 7.7969 7.7969 k = 0.2624 0.4545 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9406 -9.9406 -9.9406 -9.9406 -1.2861 -1.2861 -1.2396 -1.2396 -0.5146 -0.5146 -0.3136 -0.3136 0.2590 0.2590 0.4363 0.4363 6.6495 6.6495 6.6851 6.6851 7.7189 7.7189 7.8285 7.8285 k = 0.2553 0.4422 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9446 -9.9446 -9.9446 -9.9446 -1.2796 -1.2796 -1.2352 -1.2352 -0.4861 -0.4861 -0.2853 -0.2853 0.2573 0.2573 0.4360 0.4360 6.6314 6.6314 6.6677 6.6677 7.7504 7.7504 7.8558 7.8558 k = 0.2482 0.4299 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9490 -9.9490 -9.9490 -9.9490 -1.2712 -1.2712 -1.2288 -1.2288 -0.4570 -0.4570 -0.2562 -0.2562 0.2560 0.2560 0.4360 0.4360 6.6159 6.6159 6.6527 6.6527 7.7772 7.7772 7.8777 7.8777 k = 0.2411 0.4177 0.3087 ( 5178 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9538 -9.9538 -9.9538 -9.9538 -1.2609 -1.2609 -1.2201 -1.2201 -0.4275 -0.4275 -0.2265 -0.2265 0.2551 0.2551 0.4364 0.4364 6.6031 6.6031 6.6401 6.6401 7.7981 7.7981 7.8931 7.8931 k = 0.2340 0.4054 0.3087 ( 5170 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9590 -9.9590 -9.9590 -9.9590 -1.2485 -1.2485 -1.2092 -1.2092 -0.3978 -0.3978 -0.1966 -0.1966 0.2551 0.2551 0.4374 0.4374 6.5928 6.5928 6.6301 6.6301 7.8123 7.8123 7.9015 7.9015 k = 0.2270 0.3931 0.3087 ( 5180 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9645 -9.9645 -9.9645 -9.9645 -1.2342 -1.2342 -1.1962 -1.1962 -0.3681 -0.3681 -0.1669 -0.1669 0.2560 0.2560 0.4391 0.4391 6.5851 6.5851 6.6224 6.6224 7.8193 7.8193 7.9026 7.9026 k = 0.2199 0.3808 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9704 -9.9704 -9.9704 -9.9704 -1.2179 -1.2179 -1.1811 -1.1811 -0.3385 -0.3385 -0.1377 -0.1377 0.2582 0.2582 0.4415 0.4415 6.5799 6.5799 6.6172 6.6172 7.8187 7.8187 7.8965 7.8965 k = 0.2128 0.3685 0.3087 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9766 -9.9766 -9.9766 -9.9766 -1.1998 -1.1998 -1.1640 -1.1640 -0.3092 -0.3092 -0.1092 -0.1092 0.2620 0.2620 0.4448 0.4448 6.5771 6.5771 6.6144 6.6144 7.8110 7.8110 7.8838 7.8838 k = 0.2057 0.3562 0.3087 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9831 -9.9831 -9.9831 -9.9831 -1.1799 -1.1799 -1.1451 -1.1451 -0.2802 -0.2802 -0.0820 -0.0820 0.2679 0.2679 0.4492 0.4492 6.5765 6.5765 6.6137 6.6137 7.7967 7.7967 7.8653 7.8653 k = 0.1986 0.3440 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9898 -9.9898 -9.9898 -9.9898 -1.1585 -1.1585 -1.1245 -1.1245 -0.2515 -0.2515 -0.0564 -0.0564 0.2761 0.2761 0.4547 0.4547 6.5780 6.5780 6.6150 6.6150 7.7770 7.7770 7.8420 7.8420 k = 0.1915 0.3317 0.3087 ( 5184 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9967 -9.9967 -9.9967 -9.9967 -1.1356 -1.1356 -1.1025 -1.1025 -0.2233 -0.2233 -0.0326 -0.0326 0.2870 0.2870 0.4614 0.4614 6.5813 6.5813 6.6182 6.6182 7.7528 7.7528 7.8150 7.8150 k = 0.1844 0.3194 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0039 -10.0039 -10.0039 -10.0039 -1.1116 -1.1116 -1.0793 -1.0793 -0.1954 -0.1954 -0.0107 -0.0107 0.3008 0.3008 0.4694 0.4694 6.5861 6.5862 6.6230 6.6230 7.7253 7.7253 7.7851 7.7851 k = 0.1773 0.3071 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0112 -10.0112 -10.0112 -10.0112 -1.0867 -1.0867 -1.0551 -1.0551 -0.1679 -0.1679 0.0092 0.0092 0.3176 0.3176 0.4787 0.4787 6.5923 6.5923 6.6291 6.6291 7.6955 7.6955 7.7534 7.7534 k = 0.1702 0.2948 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0186 -10.0186 -10.0186 -10.0186 -1.0611 -1.0611 -1.0303 -1.0303 -0.1407 -0.1407 0.0274 0.0274 0.3371 0.3371 0.4895 0.4895 6.5995 6.5995 6.6362 6.6362 7.6645 7.6645 7.7207 7.7207 k = 0.1631 0.2825 0.3087 ( 5192 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0261 -10.0261 -10.0261 -10.0261 -1.0351 -1.0351 -1.0051 -1.0051 -0.1136 -0.1136 0.0441 0.0441 0.3593 0.3593 0.5016 0.5016 6.6072 6.6072 6.6439 6.6439 7.6330 7.6330 7.6879 7.6879 k = 0.1560 0.2702 0.3087 ( 5204 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0337 -10.0337 -10.0337 -10.0337 -1.0091 -1.0091 -0.9799 -0.9799 -0.0866 -0.0866 0.0599 0.0599 0.3836 0.3836 0.5150 0.5150 6.6149 6.6149 6.6516 6.6516 7.6019 7.6019 7.6557 7.6557 k = 0.1489 0.2580 0.3087 ( 5196 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0413 -10.0413 -10.0412 -10.0412 -0.9833 -0.9833 -0.9550 -0.9550 -0.0595 -0.0595 0.0752 0.0752 0.4098 0.4098 0.5297 0.5297 6.6221 6.6221 6.6587 6.6587 7.5721 7.5721 7.6248 7.6248 k = 0.1418 0.2457 0.3087 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0488 -10.0488 -10.0488 -10.0488 -0.9581 -0.9581 -0.9307 -0.9307 -0.0321 -0.0321 0.0904 0.0904 0.4373 0.4373 0.5456 0.5456 6.6281 6.6281 6.6644 6.6644 7.5444 7.5444 7.5961 7.5961 k = 0.1348 0.2334 0.3087 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0562 -10.0562 -10.0562 -10.0562 -0.9336 -0.9336 -0.9073 -0.9073 -0.0045 -0.0045 0.1060 0.1060 0.4659 0.4659 0.5627 0.5627 6.6322 6.6322 6.6681 6.6681 7.5198 7.5198 7.5703 7.5703 k = 0.1277 0.2211 0.3087 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0636 -10.0636 -10.0636 -10.0636 -0.9103 -0.9103 -0.8850 -0.8850 0.0236 0.0236 0.1223 0.1223 0.4953 0.4953 0.5808 0.5808 6.6335 6.6335 6.6687 6.6687 7.4992 7.4992 7.5483 7.5483 k = 0.1206 0.2088 0.3087 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0708 -10.0708 -10.0708 -10.0708 -0.8883 -0.8883 -0.8641 -0.8641 0.0520 0.0520 0.1393 0.1393 0.5251 0.5251 0.5997 0.5997 6.6311 6.6311 6.6654 6.6654 7.4834 7.4834 7.5309 7.5309 k = 0.1135 0.1965 0.3087 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -10.0778 -10.0778 -10.0778 -10.0778 -0.8678 -0.8678 -0.8448 -0.8448 0.0807 0.0807 0.1573 0.1573 0.5551 0.5551 0.6195 0.6195 6.6244 6.6244 6.6573 6.6573 7.4734 7.4734 7.5188 7.5188 k = 0.1064 0.1843 0.3087 ( 5190 PWs) bands (ev): -43.8246 -43.8245 -43.8245 -43.8245 -10.0846 -10.0846 -10.0846 -10.0846 -0.8489 -0.8489 -0.8271 -0.8271 0.1096 0.1096 0.1761 0.1761 0.5852 0.5852 0.6400 0.6400 6.6125 6.6125 6.6438 6.6438 7.4696 7.4696 7.5127 7.5127 k = 0.0993 0.1720 0.3087 ( 5190 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.0911 -10.0911 -10.0911 -10.0911 -0.8317 -0.8317 -0.8112 -0.8112 0.1384 0.1384 0.1956 0.1956 0.6152 0.6152 0.6611 0.6611 6.5953 6.5953 6.6246 6.6246 7.4725 7.4725 7.5129 7.5129 k = 0.0922 0.1597 0.3087 ( 5198 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.0974 -10.0974 -10.0974 -10.0974 -0.8163 -0.8163 -0.7971 -0.7971 0.1669 0.1669 0.2157 0.2157 0.6448 0.6448 0.6826 0.6826 6.5728 6.5728 6.6000 6.6000 7.4820 7.4820 7.5197 7.5197 k = 0.0851 0.1474 0.3087 ( 5206 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1033 -10.1033 -10.1033 -10.1033 -0.8025 -0.8025 -0.7847 -0.7847 0.1947 0.1947 0.2360 0.2360 0.6740 0.6740 0.7045 0.7045 6.5453 6.5453 6.5703 6.5703 7.4977 7.4977 7.5329 7.5329 k = 0.0780 0.1351 0.3087 ( 5210 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1089 -10.1089 -10.1088 -10.1088 -0.7904 -0.7904 -0.7739 -0.7739 0.2216 0.2216 0.2562 0.2562 0.7024 0.7024 0.7264 0.7264 6.5137 6.5137 6.5366 6.5366 7.5191 7.5191 7.5519 7.5519 k = 0.0709 0.1228 0.3087 ( 5214 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1140 -10.1140 -10.1140 -10.1140 -0.7798 -0.7798 -0.7647 -0.7647 0.2471 0.2471 0.2760 0.2760 0.7299 0.7299 0.7483 0.7483 6.4790 6.4790 6.4998 6.4998 7.5454 7.5454 7.5761 7.5761 k = 0.0638 0.1106 0.3087 ( 5218 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1188 -10.1188 -10.1188 -10.1188 -0.7706 -0.7706 -0.7570 -0.7570 0.2710 0.2710 0.2950 0.2950 0.7561 0.7561 0.7698 0.7698 6.4425 6.4425 6.4612 6.4612 7.5757 7.5757 7.6047 7.6047 k = 0.0567 0.0983 0.3087 ( 5218 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1231 -10.1231 -10.1231 -10.1231 -0.7628 -0.7628 -0.7506 -0.7506 0.2930 0.2930 0.3129 0.3129 0.7809 0.7809 0.7906 0.7906 6.4054 6.4054 6.4220 6.4220 7.6093 7.6093 7.6368 7.6368 k = 0.0496 0.0860 0.3087 ( 5222 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1270 -10.1270 -10.1270 -10.1270 -0.7561 -0.7561 -0.7454 -0.7454 0.3129 0.3129 0.3293 0.3293 0.8038 0.8038 0.8104 0.8104 6.3692 6.3692 6.3837 6.3837 7.6450 7.6450 7.6711 7.6711 k = 0.0426 0.0737 0.3087 ( 5226 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1304 -10.1304 -10.1304 -10.1304 -0.7504 -0.7504 -0.7413 -0.7413 0.3305 0.3305 0.3439 0.3439 0.8246 0.8246 0.8288 0.8288 6.3350 6.3350 6.3475 6.3475 7.6819 7.6819 7.7066 7.7066 k = 0.0355 0.0614 0.3087 ( 5226 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1333 -10.1333 -10.1333 -10.1333 -0.7458 -0.7458 -0.7381 -0.7381 0.3457 0.3457 0.3565 0.3565 0.8429 0.8429 0.8453 0.8453 6.3041 6.3041 6.3146 6.3146 7.7188 7.7188 7.7418 7.7418 k = 0.0284 0.0491 0.3087 ( 5226 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1357 -10.1357 -10.1357 -10.1357 -0.7419 -0.7419 -0.7358 -0.7358 0.3583 0.3583 0.3669 0.3669 0.8583 0.8583 0.8596 0.8596 6.2775 6.2775 6.2859 6.2859 7.7544 7.7544 7.7749 7.7749 k = 0.0213 0.0369 0.3087 ( 5218 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1376 -10.1376 -10.1376 -10.1376 -0.7389 -0.7389 -0.7343 -0.7343 0.3685 0.3685 0.3748 0.3748 0.8706 0.8706 0.8712 0.8712 6.2560 6.2560 6.2624 6.2624 7.7868 7.7868 7.8038 7.8038 k = 0.0142 0.0246 0.3087 ( 5240 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1389 -10.1389 -10.1389 -10.1389 -0.7365 -0.7365 -0.7334 -0.7334 0.3761 0.3761 0.3802 0.3802 0.8796 0.8796 0.8797 0.8797 6.2405 6.2405 6.2447 6.2447 7.8140 7.8140 7.8259 7.8259 k = 0.0071 0.0123 0.3087 ( 5252 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1398 -10.1398 -10.1397 -10.1397 -0.7348 -0.7348 -0.7333 -0.7333 0.3810 0.3810 0.3831 0.3831 0.8850 0.8850 0.8850 0.8850 6.2314 6.2314 6.2335 6.2335 7.8335 7.8335 7.8383 7.8383 k = 0.0000 0.0000 0.3087 ( 5264 PWs) bands (ev): -43.8246 -43.8246 -43.8246 -43.8246 -10.1400 -10.1400 -10.1400 -10.1400 -0.7337 -0.7337 -0.7337 -0.7337 0.3834 0.3834 0.3834 0.3834 0.8868 0.8868 0.8868 0.8868 6.2291 6.2291 6.2291 6.2291 7.8414 7.8414 7.8414 7.8414 k = 0.5000 0.2887 0.3087 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9476 -9.9476 -9.9476 -9.9476 -1.4138 -1.4138 -1.4138 -1.4138 -0.1272 -0.1272 -0.1272 -0.1272 0.3825 0.3825 0.3825 0.3825 5.9468 5.9468 5.9468 5.9468 7.4804 7.4804 7.4804 7.4804 k = 0.5000 0.2887 0.2947 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9510 -9.9510 -9.9441 -9.9441 -1.4243 -1.4243 -1.4020 -1.4020 -0.1447 -0.1447 -0.1109 -0.1109 0.3586 0.3586 0.4054 0.4054 5.9157 5.9157 5.9811 5.9811 7.4637 7.4637 7.5029 7.5029 k = 0.5000 0.2887 0.2806 ( 5184 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9545 -9.9545 -9.9406 -9.9406 -1.4335 -1.4335 -1.3890 -1.3890 -0.1632 -0.1632 -0.0959 -0.0959 0.3341 0.3341 0.4270 0.4270 5.8888 5.8888 6.0174 6.0174 7.4542 7.4542 7.5301 7.5301 k = 0.5000 0.2887 0.2666 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9579 -9.9579 -9.9372 -9.9372 -1.4412 -1.4412 -1.3750 -1.3750 -0.1824 -0.1824 -0.0826 -0.0826 0.3093 0.3093 0.4472 0.4472 5.8669 5.8669 6.0545 6.0545 7.4530 7.4530 7.5608 7.5608 k = 0.5000 0.2887 0.2526 ( 5194 PWs) bands (ev): -43.8245 -43.8245 -43.8245 -43.8245 -9.9612 -9.9612 -9.9338 -9.9338 -1.4475 -1.4475 -1.3600 -1.3600 -0.2022 -0.2022 -0.0711 -0.0711 0.2845 0.2845 0.4659 0.4659 5.8508 5.8508 6.0911 6.0911 7.4614 7.4614 7.5937 7.5937 k = 0.5000 0.2887 0.2386 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9645 -9.9645 -9.9305 -9.9305 -1.4522 -1.4522 -1.3442 -1.3442 -0.2225 -0.2225 -0.0617 -0.0617 0.2602 0.2602 0.4828 0.4828 5.8410 5.8410 6.1257 6.1257 7.4806 7.4806 7.6273 7.6273 k = 0.5000 0.2887 0.2245 ( 5190 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9677 -9.9677 -9.9273 -9.9273 -1.4554 -1.4554 -1.3279 -1.3279 -0.2431 -0.2431 -0.0545 -0.0545 0.2368 0.2368 0.4981 0.4981 5.8378 5.8378 6.1572 6.1572 7.5114 7.5114 7.6603 7.6603 k = 0.5000 0.2887 0.2105 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9708 -9.9708 -9.9241 -9.9241 -1.4572 -1.4572 -1.3112 -1.3112 -0.2637 -0.2637 -0.0497 -0.0497 0.2144 0.2144 0.5118 0.5118 5.8415 5.8415 6.1848 6.1848 7.5544 7.5544 7.6906 7.6906 k = 0.5000 0.2887 0.1965 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9738 -9.9738 -9.9211 -9.9211 -1.4575 -1.4575 -1.2945 -1.2945 -0.2842 -0.2842 -0.0474 -0.0474 0.1934 0.1934 0.5239 0.5239 5.8522 5.8522 6.2078 6.2078 7.6091 7.6091 7.7168 7.7168 k = 0.5000 0.2887 0.1824 ( 5180 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9766 -9.9766 -9.9183 -9.9183 -1.4564 -1.4564 -1.2778 -1.2778 -0.3043 -0.3043 -0.0473 -0.0473 0.1737 0.1737 0.5346 0.5346 5.8699 5.8699 6.2262 6.2262 7.6721 7.6721 7.7392 7.7392 k = 0.5000 0.2887 0.1684 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9793 -9.9793 -9.9155 -9.9155 -1.4540 -1.4540 -1.2617 -1.2617 -0.3240 -0.3240 -0.0492 -0.0492 0.1553 0.1553 0.5440 0.5440 5.8945 5.8945 6.2400 6.2400 7.7170 7.7170 7.7807 7.7807 k = 0.5000 0.2887 0.1544 ( 5162 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9818 -9.9818 -9.9129 -9.9129 -1.4504 -1.4504 -1.2462 -1.2462 -0.3428 -0.3428 -0.0526 -0.0526 0.1378 0.1378 0.5524 0.5524 5.9257 5.9257 6.2499 6.2499 7.7176 7.7176 7.8639 7.8639 k = 0.5000 0.2887 0.1403 ( 5164 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9841 -9.9841 -9.9106 -9.9106 -1.4458 -1.4458 -1.2317 -1.2317 -0.3605 -0.3605 -0.0568 -0.0568 0.1210 0.1210 0.5598 0.5598 5.9633 5.9633 6.2563 6.2563 7.6955 7.6955 7.9643 7.9643 k = 0.5000 0.2887 0.1263 ( 5176 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9863 -9.9863 -9.9083 -9.9083 -1.4402 -1.4402 -1.2186 -1.2186 -0.3768 -0.3768 -0.0613 -0.0613 0.1045 0.1045 0.5665 0.5665 6.0068 6.0068 6.2600 6.2600 7.6562 7.6562 8.0730 8.0730 k = 0.5000 0.2887 0.1123 ( 5184 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9882 -9.9882 -9.9063 -9.9063 -1.4340 -1.4340 -1.2069 -1.2069 -0.3916 -0.3916 -0.0655 -0.0655 0.0881 0.0881 0.5724 0.5724 6.0554 6.0554 6.2616 6.2616 7.6025 7.6025 8.1016 8.1016 k = 0.5000 0.2887 0.0982 ( 5182 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9900 -9.9900 -9.9045 -9.9045 -1.4273 -1.4273 -1.1969 -1.1969 -0.4047 -0.4047 -0.0687 -0.0687 0.0716 0.0716 0.5776 0.5776 6.1084 6.1084 6.2618 6.2618 7.5378 7.5378 8.0575 8.0575 k = 0.5000 0.2887 0.0842 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9915 -9.9915 -9.9030 -9.9030 -1.4204 -1.4204 -1.1887 -1.1887 -0.4158 -0.4158 -0.0707 -0.0707 0.0551 0.0551 0.5822 0.5822 6.1645 6.1645 6.2612 6.2612 7.4658 7.4658 8.0173 8.0173 k = 0.5000 0.2887 0.0702 ( 5186 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9928 -9.9928 -9.9016 -9.9016 -1.4137 -1.4137 -1.1823 -1.1823 -0.4250 -0.4250 -0.0709 -0.0709 0.0387 0.0387 0.5861 0.5861 6.2215 6.2215 6.2608 6.2608 7.3909 7.3909 7.9828 7.9828 k = 0.5000 0.2887 0.0561 ( 5188 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9939 -9.9939 -9.9005 -9.9005 -1.4075 -1.4075 -1.1775 -1.1775 -0.4322 -0.4322 -0.0693 -0.0693 0.0226 0.0226 0.5894 0.5894 6.2548 6.2548 6.2835 6.2835 7.3171 7.3171 7.9543 7.9543 k = 0.5000 0.2887 0.0421 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9948 -9.9948 -9.8996 -9.8996 -1.4022 -1.4022 -1.1742 -1.1742 -0.4377 -0.4377 -0.0658 -0.0658 0.0074 0.0074 0.5921 0.5921 6.2551 6.2551 6.3358 6.3358 7.2492 7.2492 7.9320 7.9320 k = 0.5000 0.2887 0.0281 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9954 -9.9954 -9.8990 -9.8990 -1.3981 -1.3981 -1.1721 -1.1721 -0.4414 -0.4414 -0.0607 -0.0607 -0.0064 -0.0064 0.5940 0.5940 6.2541 6.2541 6.3812 6.3812 7.1929 7.1929 7.9161 7.9161 k = 0.5000 0.2887 0.0140 ( 5198 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9957 -9.9957 -9.8986 -9.8986 -1.3955 -1.3955 -1.1709 -1.1709 -0.4436 -0.4436 -0.0550 -0.0550 -0.0175 -0.0175 0.5951 0.5951 6.2535 6.2535 6.4126 6.4126 7.1548 7.1548 7.9065 7.9065 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -9.9958 -9.9958 -9.8985 -9.8985 -1.3946 -1.3946 -1.1706 -1.1706 -0.4443 -0.4443 -0.0519 -0.0519 -0.0223 -0.0223 0.5955 0.5955 6.2532 6.2532 6.4239 6.4239 7.1411 7.1411 7.9033 7.9033 k = 0.3333 0.5774-0.0000 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9228 -9.9228 -9.9227 -9.9227 -1.2886 -1.2886 -1.1422 -1.0616 -0.4178 -0.4178 -0.3450 -0.3450 -0.1135 -0.0106 0.0262 0.0262 6.0478 6.0478 8.3218 8.3731 8.3731 8.4650 8.6225 8.6225 k = 0.3333 0.5774 0.0140 ( 5208 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9228 -9.9228 -9.9227 -9.9227 -1.2882 -1.2882 -1.1432 -1.0631 -0.4256 -0.4256 -0.3394 -0.3394 -0.1113 -0.0089 0.0284 0.0284 6.0514 6.0514 8.3006 8.3696 8.3696 8.4346 8.5798 8.5798 k = 0.3333 0.5774 0.0281 ( 5199 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9228 -9.9228 -9.9227 -9.9227 -1.2871 -1.2871 -1.1461 -1.0674 -0.4440 -0.4440 -0.3278 -0.3278 -0.1048 -0.0039 0.0350 0.0350 6.0621 6.0621 8.2431 8.3536 8.3536 8.3589 8.4948 8.4948 k = 0.3333 0.5774 0.0421 ( 5190 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9227 -9.9227 -1.2852 -1.2852 -1.1509 -1.0743 -0.4668 -0.4668 -0.3163 -0.3163 -0.0943 0.0042 0.0460 0.0460 6.0800 6.0800 8.1615 8.2602 8.3002 8.3002 8.4284 8.4284 k = 0.3333 0.5774 0.0561 ( 5193 PWs) bands (ev): -43.8245 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9227 -9.9227 -1.2826 -1.2826 -1.1574 -1.0836 -0.4914 -0.4914 -0.3075 -0.3075 -0.0801 0.0153 0.0614 0.0614 6.1048 6.1048 8.0662 8.1511 8.2001 8.2001 8.4016 8.4016 k = 0.3333 0.5774 0.0702 ( 5181 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9227 -9.9227 -1.2794 -1.2794 -1.1653 -1.0950 -0.5162 -0.5162 -0.3026 -0.3026 -0.0626 0.0290 0.0809 0.0809 6.1365 6.1365 7.9639 8.0381 8.0842 8.0842 8.3879 8.3879 k = 0.3333 0.5774 0.0842 ( 5175 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9227 -9.9227 -1.2757 -1.2757 -1.1745 -1.1080 -0.5406 -0.5406 -0.3017 -0.3017 -0.0423 0.0449 0.1039 0.1039 6.1750 6.1750 7.8590 7.9246 7.9659 7.9659 8.3762 8.3762 k = 0.3333 0.5774 0.0982 ( 5181 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9227 -9.9227 -1.2714 -1.2714 -1.1845 -1.1222 -0.5639 -0.5639 -0.3047 -0.3047 -0.0197 0.0627 0.1298 0.1298 6.2200 6.2200 7.7542 7.8126 7.8491 7.8491 8.3631 8.3631 k = 0.3333 0.5774 0.1123 ( 5187 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9227 -9.9227 -9.9226 -9.9226 -1.2668 -1.2668 -1.1952 -1.1372 -0.5859 -0.5859 -0.3111 -0.3111 0.0046 0.0819 0.1578 0.1578 6.2714 6.2714 7.6513 7.7037 7.7359 7.7359 8.3474 8.3474 k = 0.3333 0.5774 0.1263 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9227 -9.9226 -9.9226 -9.9226 -1.2619 -1.2619 -1.2063 -1.1528 -0.6062 -0.6062 -0.3204 -0.3204 0.0300 0.1021 0.1871 0.1871 6.3289 6.3289 7.5517 7.5988 7.6272 7.6272 8.3280 8.3280 k = 0.3333 0.5774 0.1403 ( 5184 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9226 -9.9226 -1.2568 -1.2568 -1.2175 -1.1684 -0.6245 -0.6245 -0.3320 -0.3320 0.0562 0.1229 0.2170 0.2170 6.3922 6.3922 7.4565 7.4989 7.5239 7.5239 8.3039 8.3039 k = 0.3333 0.5774 0.1544 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9226 -9.9226 -1.2517 -1.2517 -1.2285 -1.1839 -0.6407 -0.6407 -0.3455 -0.3455 0.0824 0.1437 0.2469 0.2469 6.4611 6.4611 7.3665 7.4046 7.4267 7.4267 8.2742 8.2742 k = 0.3333 0.5774 0.1684 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9226 -9.9226 -1.2468 -1.2468 -1.2391 -1.1989 -0.6547 -0.6547 -0.3604 -0.3604 0.1084 0.1641 0.2761 0.2761 6.5353 6.5353 7.2824 7.3165 7.3361 7.3361 8.2381 8.2381 k = 0.3333 0.5774 0.1824 ( 5178 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9226 -9.9226 -9.9225 -9.9225 -1.2491 -1.2420 -1.2420 -1.2133 -0.6663 -0.6663 -0.3761 -0.3761 0.1337 0.1838 0.3041 0.3041 6.6143 6.6143 7.2048 7.2351 7.2525 7.2525 8.1948 8.1948 k = 0.3333 0.5774 0.1965 ( 5175 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2584 -1.2376 -1.2376 -1.2268 -0.6756 -0.6756 -0.3924 -0.3924 0.1578 0.2024 0.3305 0.3305 6.6978 6.6978 7.1342 7.1609 7.1766 7.1766 8.1436 8.1436 k = 0.3333 0.5774 0.2105 ( 5175 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2667 -1.2393 -1.2335 -1.2335 -0.6827 -0.6827 -0.4086 -0.4086 0.1803 0.2193 0.3549 0.3549 6.7853 6.7853 7.0709 7.0942 7.1086 7.1086 8.0844 8.0844 k = 0.3333 0.5774 0.2245 ( 5190 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2739 -1.2506 -1.2300 -1.2300 -0.6876 -0.6876 -0.4243 -0.4243 0.2010 0.2344 0.3767 0.3767 6.8762 6.8762 7.0156 7.0354 7.0491 7.0491 8.0171 8.0171 k = 0.3333 0.5774 0.2386 ( 5184 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2799 -1.2606 -1.2270 -1.2270 -0.6907 -0.6907 -0.4391 -0.4391 0.2195 0.2473 0.3959 0.3959 6.9670 6.9670 6.9684 6.9848 7.0012 7.0012 7.9424 7.9424 k = 0.3333 0.5774 0.2526 ( 5181 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2847 -1.2693 -1.2245 -1.2245 -0.6924 -0.6924 -0.4523 -0.4523 0.2355 0.2578 0.4119 0.4119 6.9296 6.9428 6.9538 6.9538 7.0684 7.0684 7.8611 7.8611 k = 0.3333 0.5774 0.2666 ( 5187 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2880 -1.2765 -1.2226 -1.2226 -0.6929 -0.6929 -0.4634 -0.4634 0.2488 0.2655 0.4246 0.4246 6.8996 6.9095 6.9212 6.9212 7.1655 7.1655 7.7746 7.7746 k = 0.3333 0.5774 0.2806 ( 5187 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9225 -9.9225 -1.2899 -1.2823 -1.2213 -1.2213 -0.6928 -0.6928 -0.4719 -0.4719 0.2592 0.2704 0.4339 0.4339 6.8785 6.8851 6.8976 6.8976 7.2623 7.2623 7.6850 7.6850 k = 0.3333 0.5774 0.2947 ( 5187 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9224 -9.9224 -1.2903 -1.2865 -1.2205 -1.2205 -0.6926 -0.6926 -0.4772 -0.4772 0.2666 0.2722 0.4395 0.4395 6.8664 6.8697 6.8833 6.8833 7.3535 7.3535 7.5982 7.5982 k = 0.3333 0.5774 0.3087 ( 5196 PWs) bands (ev): -43.8244 -43.8244 -43.8244 -43.8244 -9.9225 -9.9225 -9.9224 -9.9224 -1.2892 -1.2892 -1.2202 -1.2202 -0.6924 -0.6924 -0.4790 -0.4790 0.2710 0.2710 0.4413 0.4413 6.8635 6.8635 6.8785 6.8785 7.4063 7.4063 7.5468 7.5468 Writing output data file LiI.save init_run : 2.58s CPU 13.89s WALL ( 1 calls) electrons : 378.39s CPU 383.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 378.36s CPU 383.24s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.97s WALL ( 1 calls) v_h : 0.02s CPU 0.04s WALL ( 1 calls) v_xc : 0.13s CPU 0.58s WALL ( 1 calls) newd : 0.36s CPU 0.61s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 299 calls) cegterg : 326.16s CPU 328.28s WALL ( 743 calls) Called by sum_band: Called by *egterg: h_psi : 201.65s CPU 208.13s WALL ( 13497 calls) s_psi : 13.22s CPU 13.96s WALL ( 13497 calls) g_psi : 0.52s CPU 0.62s WALL ( 12455 calls) cdiaghg : 70.38s CPU 67.68s WALL ( 12754 calls) cegterg:over : 24.58s CPU 22.07s WALL ( 12455 calls) cegterg:upda : 4.25s CPU 7.44s WALL ( 12455 calls) cegterg:last : 4.21s CPU 5.05s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 173.21s CPU 179.19s WALL ( 13497 calls) h_psi:vnl : 28.28s CPU 28.45s WALL ( 13497 calls) add_vuspsi : 7.23s CPU 11.17s WALL ( 13497 calls) General routines calbec : 21.01s CPU 17.12s WALL ( 13497 calls) fft : 0.47s CPU 1.44s WALL ( 19 calls) ffts : 0.02s CPU 0.04s WALL ( 4 calls) fftw : 165.68s CPU 169.59s WALL ( 734312 calls) interpolate : 0.03s CPU 0.07s WALL ( 4 calls) davcio : 0.02s CPU 2.88s WALL ( 598 calls) Parallel routines fft_scatter : 108.17s CPU 109.11s WALL ( 734335 calls) PWSCF : 7m 3.20s CPU 9m11.73s WALL This run was terminated on: 17: 7:59 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=