Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Sr.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 48 14 1335 626 109 Max 80 49 16 1336 637 111 Sum 2869 1735 547 48085 22741 3965 bravais-lattice index = 14 lattice parameter (alat) = 12.5699 a.u. unit-cell volume = 666.9536 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.569910 celldm(2)= 1.000000 celldm(3)= 0.387765 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.387765 ) 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 2.578882 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 344 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0178571 0.0103098 -0.0000000), wk = 0.0029070 k( 3) = ( 0.0357143 0.0206197 -0.0000000), wk = 0.0029070 k( 4) = ( 0.0535714 0.0309295 -0.0000000), wk = 0.0029070 k( 5) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0029070 k( 6) = ( 0.0892857 0.0515491 -0.0000000), wk = 0.0029070 k( 7) = ( 0.1071429 0.0618590 -0.0000000), wk = 0.0029070 k( 8) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0029070 k( 9) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0029070 k( 10) = ( 0.1607143 0.0927884 -0.0000000), wk = 0.0029070 k( 11) = ( 0.1785714 0.1030983 -0.0000000), wk = 0.0029070 k( 12) = ( 0.1964286 0.1134081 -0.0000000), wk = 0.0029070 k( 13) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0029070 k( 14) = ( 0.2321429 0.1340277 -0.0000000), wk = 0.0029070 k( 15) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029070 k( 16) = ( 0.2678571 0.1546474 -0.0000000), wk = 0.0029070 k( 17) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0029070 k( 18) = ( 0.3035714 0.1752670 -0.0000000), wk = 0.0029070 k( 19) = ( 0.3214286 0.1855769 -0.0000000), wk = 0.0029070 k( 20) = ( 0.3392857 0.1958867 -0.0000000), wk = 0.0029070 k( 21) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0029070 k( 22) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0029070 k( 23) = ( 0.3928571 0.2268162 -0.0000000), wk = 0.0029070 k( 24) = ( 0.4107143 0.2371260 -0.0000000), wk = 0.0029070 k( 25) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0029070 k( 26) = ( 0.4464286 0.2577457 -0.0000000), wk = 0.0029070 k( 27) = ( 0.4642857 0.2680555 -0.0000000), wk = 0.0029070 k( 28) = ( 0.4821429 0.2783653 -0.0000000), wk = 0.0029070 k( 29) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 31) = ( 0.4895833 0.3067173 -0.0000000), wk = 0.0029070 k( 32) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0029070 k( 33) = ( 0.4687500 0.3428017 -0.0000000), wk = 0.0029070 k( 34) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0029070 k( 35) = ( 0.4479167 0.3788861 -0.0000000), wk = 0.0029070 k( 36) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0029070 k( 37) = ( 0.4270833 0.4149705 -0.0000000), wk = 0.0029070 k( 38) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0029070 k( 39) = ( 0.4062500 0.4510549 -0.0000000), wk = 0.0029070 k( 40) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0029070 k( 41) = ( 0.3854167 0.4871393 -0.0000000), wk = 0.0029070 k( 42) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0029070 k( 43) = ( 0.3645833 0.5232237 -0.0000000), wk = 0.0029070 k( 44) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0029070 k( 45) = ( 0.3437500 0.5593081 -0.0000000), wk = 0.0029070 k( 46) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 47) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 48) = ( 0.3229167 0.5593081 -0.0000000), wk = 0.0029070 k( 49) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0029070 k( 50) = ( 0.3020833 0.5232237 -0.0000000), wk = 0.0029070 k( 51) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0029070 k( 52) = ( 0.2812500 0.4871393 -0.0000000), wk = 0.0029070 k( 53) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0029070 k( 54) = ( 0.2604167 0.4510549 -0.0000000), wk = 0.0029070 k( 55) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0029070 k( 56) = ( 0.2395833 0.4149705 -0.0000000), wk = 0.0029070 k( 57) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0029070 k( 58) = ( 0.2187500 0.3788861 -0.0000000), wk = 0.0029070 k( 59) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0029070 k( 60) = ( 0.1979167 0.3428017 -0.0000000), wk = 0.0029070 k( 61) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0029070 k( 62) = ( 0.1770833 0.3067173 -0.0000000), wk = 0.0029070 k( 63) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029070 k( 64) = ( 0.1562500 0.2706329 -0.0000000), wk = 0.0029070 k( 65) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0029070 k( 66) = ( 0.1354167 0.2345486 -0.0000000), wk = 0.0029070 k( 67) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0029070 k( 68) = ( 0.1145833 0.1984641 -0.0000000), wk = 0.0029070 k( 69) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0029070 k( 70) = ( 0.0937500 0.1623798 -0.0000000), wk = 0.0029070 k( 71) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0029070 k( 72) = ( 0.0729167 0.1262954 -0.0000000), wk = 0.0029070 k( 73) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0029070 k( 74) = ( 0.0520833 0.0902110 -0.0000000), wk = 0.0029070 k( 75) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0029070 k( 76) = ( 0.0312500 0.0541266 -0.0000000), wk = 0.0029070 k( 77) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0029070 k( 78) = ( 0.0104167 0.0180422 -0.0000000), wk = 0.0029070 k( 79) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 80) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 81) = ( 0.0000000 0.0000000 0.0211384), wk = 0.0029070 k( 82) = ( 0.0000000 0.0000000 0.0422767), wk = 0.0029070 k( 83) = ( 0.0000000 0.0000000 0.0634151), wk = 0.0029070 k( 84) = ( 0.0000000 0.0000000 0.0845535), wk = 0.0029070 k( 85) = ( 0.0000000 0.0000000 0.1056919), wk = 0.0029070 k( 86) = ( 0.0000000 0.0000000 0.1268303), wk = 0.0029070 k( 87) = ( 0.0000000 0.0000000 0.1479686), wk = 0.0029070 k( 88) = ( 0.0000000 0.0000000 0.1691070), wk = 0.0029070 k( 89) = ( 0.0000000 0.0000000 0.1902454), wk = 0.0029070 k( 90) = ( 0.0000000 0.0000000 0.2113838), wk = 0.0029070 k( 91) = ( 0.0000000 0.0000000 0.2325221), wk = 0.0029070 k( 92) = ( 0.0000000 0.0000000 0.2536605), wk = 0.0029070 k( 93) = ( 0.0000000 0.0000000 0.2747989), wk = 0.0029070 k( 94) = ( 0.0000000 0.0000000 0.2959373), wk = 0.0029070 k( 95) = ( 0.0000000 0.0000000 0.3170756), wk = 0.0029070 k( 96) = ( 0.0000000 0.0000000 0.3382140), wk = 0.0029070 k( 97) = ( 0.0000000 0.0000000 0.3593524), wk = 0.0029070 k( 98) = ( 0.0000000 0.0000000 0.3804908), wk = 0.0029070 k( 99) = ( 0.0000000 0.0000000 0.4016291), wk = 0.0029070 k( 100) = ( 0.0000000 0.0000000 0.4227675), wk = 0.0029070 k( 101) = ( 0.0000000 0.0000000 0.4439059), wk = 0.0029070 k( 102) = ( 0.0000000 0.0000000 0.4650443), wk = 0.0029070 k( 103) = ( 0.0000000 0.0000000 0.4861827), wk = 0.0029070 k( 104) = ( 0.0000000 0.0000000 0.5073210), wk = 0.0029070 k( 105) = ( 0.0000000 0.0000000 0.5284594), wk = 0.0029070 k( 106) = ( 0.0000000 0.0000000 0.5495978), wk = 0.0029070 k( 107) = ( 0.0000000 0.0000000 0.5707362), wk = 0.0029070 k( 108) = ( 0.0000000 0.0000000 0.5918746), wk = 0.0029070 k( 109) = ( 0.0000000 0.0000000 0.6130129), wk = 0.0029070 k( 110) = ( 0.0000000 0.0000000 0.6341513), wk = 0.0029070 k( 111) = ( 0.0000000 0.0000000 0.6552897), wk = 0.0029070 k( 112) = ( 0.0000000 0.0000000 0.6764280), wk = 0.0029070 k( 113) = ( 0.0000000 0.0000000 0.6975664), wk = 0.0029070 k( 114) = ( 0.0000000 0.0000000 0.7187048), wk = 0.0029070 k( 115) = ( 0.0000000 0.0000000 0.7398432), wk = 0.0029070 k( 116) = ( 0.0000000 0.0000000 0.7609816), wk = 0.0029070 k( 117) = ( 0.0000000 0.0000000 0.7821199), wk = 0.0029070 k( 118) = ( 0.0000000 0.0000000 0.8032583), wk = 0.0029070 k( 119) = ( 0.0000000 0.0000000 0.8243967), wk = 0.0029070 k( 120) = ( 0.0000000 0.0000000 0.8455351), wk = 0.0029070 k( 121) = ( 0.0000000 0.0000000 0.8666734), wk = 0.0029070 k( 122) = ( 0.0000000 0.0000000 0.8878118), wk = 0.0029070 k( 123) = ( 0.0000000 0.0000000 0.9089502), wk = 0.0029070 k( 124) = ( 0.0000000 0.0000000 0.9300886), wk = 0.0029070 k( 125) = ( 0.0000000 0.0000000 0.9512269), wk = 0.0029070 k( 126) = ( 0.0000000 0.0000000 0.9723653), wk = 0.0029070 k( 127) = ( 0.0000000 0.0000000 0.9935037), wk = 0.0029070 k( 128) = ( 0.0000000 0.0000000 1.0146421), wk = 0.0029070 k( 129) = ( 0.0000000 0.0000000 1.0357804), wk = 0.0029070 k( 130) = ( 0.0000000 0.0000000 1.0569188), wk = 0.0029070 k( 131) = ( 0.0000000 0.0000000 1.0780572), wk = 0.0029070 k( 132) = ( 0.0000000 0.0000000 1.0991956), wk = 0.0029070 k( 133) = ( 0.0000000 0.0000000 1.1203340), wk = 0.0029070 k( 134) = ( 0.0000000 0.0000000 1.1414723), wk = 0.0029070 k( 135) = ( 0.0000000 0.0000000 1.1626107), wk = 0.0029070 k( 136) = ( 0.0000000 0.0000000 1.1837491), wk = 0.0029070 k( 137) = ( 0.0000000 0.0000000 1.2048875), wk = 0.0029070 k( 138) = ( 0.0000000 0.0000000 1.2260259), wk = 0.0029070 k( 139) = ( 0.0000000 0.0000000 1.2471642), wk = 0.0029070 k( 140) = ( 0.0000000 0.0000000 1.2683026), wk = 0.0029070 k( 141) = ( 0.0000000 0.0000000 1.2894410), wk = 0.0029070 k( 142) = ( 0.0000000 0.0000000 1.2894410), wk = 0.0029070 k( 143) = ( 0.0178571 0.0103098 1.2894410), wk = 0.0029070 k( 144) = ( 0.0357143 0.0206197 1.2894410), wk = 0.0029070 k( 145) = ( 0.0535714 0.0309295 1.2894410), wk = 0.0029070 k( 146) = ( 0.0714286 0.0412393 1.2894410), wk = 0.0029070 k( 147) = ( 0.0892857 0.0515491 1.2894410), wk = 0.0029070 k( 148) = ( 0.1071429 0.0618590 1.2894410), wk = 0.0029070 k( 149) = ( 0.1250000 0.0721688 1.2894410), wk = 0.0029070 k( 150) = ( 0.1428571 0.0824786 1.2894410), wk = 0.0029070 k( 151) = ( 0.1607143 0.0927884 1.2894410), wk = 0.0029070 k( 152) = ( 0.1785714 0.1030983 1.2894410), wk = 0.0029070 k( 153) = ( 0.1964286 0.1134081 1.2894410), wk = 0.0029070 k( 154) = ( 0.2142857 0.1237179 1.2894410), wk = 0.0029070 k( 155) = ( 0.2321429 0.1340277 1.2894410), wk = 0.0029070 k( 156) = ( 0.2500000 0.1443376 1.2894410), wk = 0.0029070 k( 157) = ( 0.2678571 0.1546474 1.2894410), wk = 0.0029070 k( 158) = ( 0.2857143 0.1649572 1.2894410), wk = 0.0029070 k( 159) = ( 0.3035714 0.1752670 1.2894410), wk = 0.0029070 k( 160) = ( 0.3214286 0.1855769 1.2894410), wk = 0.0029070 k( 161) = ( 0.3392857 0.1958867 1.2894410), wk = 0.0029070 k( 162) = ( 0.3571429 0.2061965 1.2894410), wk = 0.0029070 k( 163) = ( 0.3750000 0.2165064 1.2894410), wk = 0.0029070 k( 164) = ( 0.3928571 0.2268162 1.2894410), wk = 0.0029070 k( 165) = ( 0.4107143 0.2371260 1.2894410), wk = 0.0029070 k( 166) = ( 0.4285714 0.2474358 1.2894410), wk = 0.0029070 k( 167) = ( 0.4464286 0.2577457 1.2894410), wk = 0.0029070 k( 168) = ( 0.4642857 0.2680555 1.2894410), wk = 0.0029070 k( 169) = ( 0.4821429 0.2783653 1.2894410), wk = 0.0029070 k( 170) = ( 0.5000000 0.2886751 1.2894410), wk = 0.0029070 k( 171) = ( 0.5000000 0.2886751 1.2894410), wk = 0.0029070 k( 172) = ( 0.4895833 0.3067173 1.2894410), wk = 0.0029070 k( 173) = ( 0.4791667 0.3247595 1.2894410), wk = 0.0029070 k( 174) = ( 0.4687500 0.3428017 1.2894410), wk = 0.0029070 k( 175) = ( 0.4583333 0.3608439 1.2894410), wk = 0.0029070 k( 176) = ( 0.4479167 0.3788861 1.2894410), wk = 0.0029070 k( 177) = ( 0.4375000 0.3969283 1.2894410), wk = 0.0029070 k( 178) = ( 0.4270833 0.4149705 1.2894410), wk = 0.0029070 k( 179) = ( 0.4166667 0.4330127 1.2894410), wk = 0.0029070 k( 180) = ( 0.4062500 0.4510549 1.2894410), wk = 0.0029070 k( 181) = ( 0.3958333 0.4690971 1.2894410), wk = 0.0029070 k( 182) = ( 0.3854167 0.4871393 1.2894410), wk = 0.0029070 k( 183) = ( 0.3750000 0.5051815 1.2894410), wk = 0.0029070 k( 184) = ( 0.3645833 0.5232237 1.2894410), wk = 0.0029070 k( 185) = ( 0.3541667 0.5412659 1.2894410), wk = 0.0029070 k( 186) = ( 0.3437500 0.5593081 1.2894410), wk = 0.0029070 k( 187) = ( 0.3333333 0.5773503 1.2894410), wk = 0.0029070 k( 188) = ( 0.3333333 0.5773503 1.2894410), wk = 0.0029070 k( 189) = ( 0.3229167 0.5593081 1.2894410), wk = 0.0029070 k( 190) = ( 0.3125000 0.5412659 1.2894410), wk = 0.0029070 k( 191) = ( 0.3020833 0.5232237 1.2894410), wk = 0.0029070 k( 192) = ( 0.2916667 0.5051815 1.2894410), wk = 0.0029070 k( 193) = ( 0.2812500 0.4871393 1.2894410), wk = 0.0029070 k( 194) = ( 0.2708333 0.4690971 1.2894410), wk = 0.0029070 k( 195) = ( 0.2604167 0.4510549 1.2894410), wk = 0.0029070 k( 196) = ( 0.2500000 0.4330127 1.2894410), wk = 0.0029070 k( 197) = ( 0.2395833 0.4149705 1.2894410), wk = 0.0029070 k( 198) = ( 0.2291667 0.3969283 1.2894410), wk = 0.0029070 k( 199) = ( 0.2187500 0.3788861 1.2894410), wk = 0.0029070 k( 200) = ( 0.2083333 0.3608439 1.2894410), wk = 0.0029070 k( 201) = ( 0.1979167 0.3428017 1.2894410), wk = 0.0029070 k( 202) = ( 0.1875000 0.3247595 1.2894410), wk = 0.0029070 k( 203) = ( 0.1770833 0.3067173 1.2894410), wk = 0.0029070 k( 204) = ( 0.1666667 0.2886751 1.2894410), wk = 0.0029070 k( 205) = ( 0.1562500 0.2706329 1.2894410), wk = 0.0029070 k( 206) = ( 0.1458333 0.2525907 1.2894410), wk = 0.0029070 k( 207) = ( 0.1354167 0.2345486 1.2894410), wk = 0.0029070 k( 208) = ( 0.1250000 0.2165064 1.2894410), wk = 0.0029070 k( 209) = ( 0.1145833 0.1984641 1.2894410), wk = 0.0029070 k( 210) = ( 0.1041667 0.1804220 1.2894410), wk = 0.0029070 k( 211) = ( 0.0937500 0.1623798 1.2894410), wk = 0.0029070 k( 212) = ( 0.0833333 0.1443376 1.2894410), wk = 0.0029070 k( 213) = ( 0.0729167 0.1262954 1.2894410), wk = 0.0029070 k( 214) = ( 0.0625000 0.1082532 1.2894410), wk = 0.0029070 k( 215) = ( 0.0520833 0.0902110 1.2894410), wk = 0.0029070 k( 216) = ( 0.0416667 0.0721688 1.2894410), wk = 0.0029070 k( 217) = ( 0.0312500 0.0541266 1.2894410), wk = 0.0029070 k( 218) = ( 0.0208333 0.0360844 1.2894410), wk = 0.0029070 k( 219) = ( 0.0104167 0.0180422 1.2894410), wk = 0.0029070 k( 220) = ( 0.0000000 0.0000000 1.2894410), wk = 0.0029070 k( 221) = ( 0.5000000 0.2886751 1.2894410), wk = 0.0029070 k( 222) = ( 0.5000000 0.2886751 1.2683026), wk = 0.0029070 k( 223) = ( 0.5000000 0.2886751 1.2471642), wk = 0.0029070 k( 224) = ( 0.5000000 0.2886751 1.2260259), wk = 0.0029070 k( 225) = ( 0.5000000 0.2886751 1.2048875), wk = 0.0029070 k( 226) = ( 0.5000000 0.2886751 1.1837491), wk = 0.0029070 k( 227) = ( 0.5000000 0.2886751 1.1626107), wk = 0.0029070 k( 228) = ( 0.5000000 0.2886751 1.1414723), wk = 0.0029070 k( 229) = ( 0.5000000 0.2886751 1.1203340), wk = 0.0029070 k( 230) = ( 0.5000000 0.2886751 1.0991956), wk = 0.0029070 k( 231) = ( 0.5000000 0.2886751 1.0780572), wk = 0.0029070 k( 232) = ( 0.5000000 0.2886751 1.0569188), wk = 0.0029070 k( 233) = ( 0.5000000 0.2886751 1.0357804), wk = 0.0029070 k( 234) = ( 0.5000000 0.2886751 1.0146421), wk = 0.0029070 k( 235) = ( 0.5000000 0.2886751 0.9935037), wk = 0.0029070 k( 236) = ( 0.5000000 0.2886751 0.9723653), wk = 0.0029070 k( 237) = ( 0.5000000 0.2886751 0.9512269), wk = 0.0029070 k( 238) = ( 0.5000000 0.2886751 0.9300886), wk = 0.0029070 k( 239) = ( 0.5000000 0.2886751 0.9089502), wk = 0.0029070 k( 240) = ( 0.5000000 0.2886751 0.8878118), wk = 0.0029070 k( 241) = ( 0.5000000 0.2886751 0.8666734), wk = 0.0029070 k( 242) = ( 0.5000000 0.2886751 0.8455351), wk = 0.0029070 k( 243) = ( 0.5000000 0.2886751 0.8243967), wk = 0.0029070 k( 244) = ( 0.5000000 0.2886751 0.8032583), wk = 0.0029070 k( 245) = ( 0.5000000 0.2886751 0.7821199), wk = 0.0029070 k( 246) = ( 0.5000000 0.2886751 0.7609816), wk = 0.0029070 k( 247) = ( 0.5000000 0.2886751 0.7398432), wk = 0.0029070 k( 248) = ( 0.5000000 0.2886751 0.7187048), wk = 0.0029070 k( 249) = ( 0.5000000 0.2886751 0.6975664), wk = 0.0029070 k( 250) = ( 0.5000000 0.2886751 0.6764280), wk = 0.0029070 k( 251) = ( 0.5000000 0.2886751 0.6552897), wk = 0.0029070 k( 252) = ( 0.5000000 0.2886751 0.6341513), wk = 0.0029070 k( 253) = ( 0.5000000 0.2886751 0.6130129), wk = 0.0029070 k( 254) = ( 0.5000000 0.2886751 0.5918746), wk = 0.0029070 k( 255) = ( 0.5000000 0.2886751 0.5707362), wk = 0.0029070 k( 256) = ( 0.5000000 0.2886751 0.5495978), wk = 0.0029070 k( 257) = ( 0.5000000 0.2886751 0.5284594), wk = 0.0029070 k( 258) = ( 0.5000000 0.2886751 0.5073210), wk = 0.0029070 k( 259) = ( 0.5000000 0.2886751 0.4861827), wk = 0.0029070 k( 260) = ( 0.5000000 0.2886751 0.4650443), wk = 0.0029070 k( 261) = ( 0.5000000 0.2886751 0.4439059), wk = 0.0029070 k( 262) = ( 0.5000000 0.2886751 0.4227675), wk = 0.0029070 k( 263) = ( 0.5000000 0.2886751 0.4016291), wk = 0.0029070 k( 264) = ( 0.5000000 0.2886751 0.3804908), wk = 0.0029070 k( 265) = ( 0.5000000 0.2886751 0.3593524), wk = 0.0029070 k( 266) = ( 0.5000000 0.2886751 0.3382140), wk = 0.0029070 k( 267) = ( 0.5000000 0.2886751 0.3170756), wk = 0.0029070 k( 268) = ( 0.5000000 0.2886751 0.2959373), wk = 0.0029070 k( 269) = ( 0.5000000 0.2886751 0.2747989), wk = 0.0029070 k( 270) = ( 0.5000000 0.2886751 0.2536605), wk = 0.0029070 k( 271) = ( 0.5000000 0.2886751 0.2325221), wk = 0.0029070 k( 272) = ( 0.5000000 0.2886751 0.2113838), wk = 0.0029070 k( 273) = ( 0.5000000 0.2886751 0.1902454), wk = 0.0029070 k( 274) = ( 0.5000000 0.2886751 0.1691070), wk = 0.0029070 k( 275) = ( 0.5000000 0.2886751 0.1479686), wk = 0.0029070 k( 276) = ( 0.5000000 0.2886751 0.1268303), wk = 0.0029070 k( 277) = ( 0.5000000 0.2886751 0.1056919), wk = 0.0029070 k( 278) = ( 0.5000000 0.2886751 0.0845535), wk = 0.0029070 k( 279) = ( 0.5000000 0.2886751 0.0634151), wk = 0.0029070 k( 280) = ( 0.5000000 0.2886751 0.0422767), wk = 0.0029070 k( 281) = ( 0.5000000 0.2886751 0.0211384), wk = 0.0029070 k( 282) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029070 k( 283) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029070 k( 284) = ( 0.3333333 0.5773503 0.0211384), wk = 0.0029070 k( 285) = ( 0.3333333 0.5773503 0.0422767), wk = 0.0029070 k( 286) = ( 0.3333333 0.5773503 0.0634151), wk = 0.0029070 k( 287) = ( 0.3333333 0.5773503 0.0845535), wk = 0.0029070 k( 288) = ( 0.3333333 0.5773503 0.1056919), wk = 0.0029070 k( 289) = ( 0.3333333 0.5773503 0.1268303), wk = 0.0029070 k( 290) = ( 0.3333333 0.5773503 0.1479686), wk = 0.0029070 k( 291) = ( 0.3333333 0.5773503 0.1691070), wk = 0.0029070 k( 292) = ( 0.3333333 0.5773503 0.1902454), wk = 0.0029070 k( 293) = ( 0.3333333 0.5773503 0.2113838), wk = 0.0029070 k( 294) = ( 0.3333333 0.5773503 0.2325221), wk = 0.0029070 k( 295) = ( 0.3333333 0.5773503 0.2536605), wk = 0.0029070 k( 296) = ( 0.3333333 0.5773503 0.2747989), wk = 0.0029070 k( 297) = ( 0.3333333 0.5773503 0.2959373), wk = 0.0029070 k( 298) = ( 0.3333333 0.5773503 0.3170756), wk = 0.0029070 k( 299) = ( 0.3333333 0.5773503 0.3382140), wk = 0.0029070 k( 300) = ( 0.3333333 0.5773503 0.3593524), wk = 0.0029070 k( 301) = ( 0.3333333 0.5773503 0.3804908), wk = 0.0029070 k( 302) = ( 0.3333333 0.5773503 0.4016291), wk = 0.0029070 k( 303) = ( 0.3333333 0.5773503 0.4227675), wk = 0.0029070 k( 304) = ( 0.3333333 0.5773503 0.4439059), wk = 0.0029070 k( 305) = ( 0.3333333 0.5773503 0.4650443), wk = 0.0029070 k( 306) = ( 0.3333333 0.5773503 0.4861827), wk = 0.0029070 k( 307) = ( 0.3333333 0.5773503 0.5073210), wk = 0.0029070 k( 308) = ( 0.3333333 0.5773503 0.5284594), wk = 0.0029070 k( 309) = ( 0.3333333 0.5773503 0.5495978), wk = 0.0029070 k( 310) = ( 0.3333333 0.5773503 0.5707362), wk = 0.0029070 k( 311) = ( 0.3333333 0.5773503 0.5918746), wk = 0.0029070 k( 312) = ( 0.3333333 0.5773503 0.6130129), wk = 0.0029070 k( 313) = ( 0.3333333 0.5773503 0.6341513), wk = 0.0029070 k( 314) = ( 0.3333333 0.5773503 0.6552897), wk = 0.0029070 k( 315) = ( 0.3333333 0.5773503 0.6764280), wk = 0.0029070 k( 316) = ( 0.3333333 0.5773503 0.6975664), wk = 0.0029070 k( 317) = ( 0.3333333 0.5773503 0.7187048), wk = 0.0029070 k( 318) = ( 0.3333333 0.5773503 0.7398432), wk = 0.0029070 k( 319) = ( 0.3333333 0.5773503 0.7609816), wk = 0.0029070 k( 320) = ( 0.3333333 0.5773503 0.7821199), wk = 0.0029070 k( 321) = ( 0.3333333 0.5773503 0.8032583), wk = 0.0029070 k( 322) = ( 0.3333333 0.5773503 0.8243967), wk = 0.0029070 k( 323) = ( 0.3333333 0.5773503 0.8455351), wk = 0.0029070 k( 324) = ( 0.3333333 0.5773503 0.8666734), wk = 0.0029070 k( 325) = ( 0.3333333 0.5773503 0.8878118), wk = 0.0029070 k( 326) = ( 0.3333333 0.5773503 0.9089502), wk = 0.0029070 k( 327) = ( 0.3333333 0.5773503 0.9300886), wk = 0.0029070 k( 328) = ( 0.3333333 0.5773503 0.9512269), wk = 0.0029070 k( 329) = ( 0.3333333 0.5773503 0.9723653), wk = 0.0029070 k( 330) = ( 0.3333333 0.5773503 0.9935037), wk = 0.0029070 k( 331) = ( 0.3333333 0.5773503 1.0146421), wk = 0.0029070 k( 332) = ( 0.3333333 0.5773503 1.0357804), wk = 0.0029070 k( 333) = ( 0.3333333 0.5773503 1.0569188), wk = 0.0029070 k( 334) = ( 0.3333333 0.5773503 1.0780572), wk = 0.0029070 k( 335) = ( 0.3333333 0.5773503 1.0991956), wk = 0.0029070 k( 336) = ( 0.3333333 0.5773503 1.1203340), wk = 0.0029070 k( 337) = ( 0.3333333 0.5773503 1.1414723), wk = 0.0029070 k( 338) = ( 0.3333333 0.5773503 1.1626107), wk = 0.0029070 k( 339) = ( 0.3333333 0.5773503 1.1837491), wk = 0.0029070 k( 340) = ( 0.3333333 0.5773503 1.2048875), wk = 0.0029070 k( 341) = ( 0.3333333 0.5773503 1.2260259), wk = 0.0029070 k( 342) = ( 0.3333333 0.5773503 1.2471642), wk = 0.0029070 k( 343) = ( 0.3333333 0.5773503 1.2683026), wk = 0.0029070 k( 344) = ( 0.3333333 0.5773503 1.2894410), wk = 0.0029070 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0178571 -0.0000000 -0.0000000), wk = 0.0029070 k( 3) = ( 0.0357143 -0.0000000 -0.0000000), wk = 0.0029070 k( 4) = ( 0.0535714 -0.0000000 0.0000000), wk = 0.0029070 k( 5) = ( 0.0714286 -0.0000000 -0.0000000), wk = 0.0029070 k( 6) = ( 0.0892857 -0.0000000 -0.0000000), wk = 0.0029070 k( 7) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0029070 k( 8) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0029070 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0029070 k( 10) = ( 0.1607143 -0.0000000 -0.0000000), wk = 0.0029070 k( 11) = ( 0.1785714 -0.0000000 -0.0000000), wk = 0.0029070 k( 12) = ( 0.1964286 -0.0000000 -0.0000000), wk = 0.0029070 k( 13) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0029070 k( 14) = ( 0.2321429 -0.0000000 -0.0000000), wk = 0.0029070 k( 15) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0029070 k( 16) = ( 0.2678571 -0.0000000 -0.0000000), wk = 0.0029070 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0029070 k( 18) = ( 0.3035714 -0.0000000 -0.0000000), wk = 0.0029070 k( 19) = ( 0.3214286 0.0000000 0.0000000), wk = 0.0029070 k( 20) = ( 0.3392857 0.0000000 -0.0000000), wk = 0.0029070 k( 21) = ( 0.3571429 -0.0000000 -0.0000000), wk = 0.0029070 k( 22) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0029070 k( 23) = ( 0.3928571 -0.0000000 -0.0000000), wk = 0.0029070 k( 24) = ( 0.4107143 -0.0000000 -0.0000000), wk = 0.0029070 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0029070 k( 26) = ( 0.4464286 -0.0000000 -0.0000000), wk = 0.0029070 k( 27) = ( 0.4642857 -0.0000000 0.0000000), wk = 0.0029070 k( 28) = ( 0.4821429 0.0000000 -0.0000000), wk = 0.0029070 k( 29) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029070 k( 30) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029070 k( 31) = ( 0.4895833 0.0208333 -0.0000000), wk = 0.0029070 k( 32) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0029070 k( 33) = ( 0.4687500 0.0625000 -0.0000000), wk = 0.0029070 k( 34) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0029070 k( 35) = ( 0.4479167 0.1041667 -0.0000000), wk = 0.0029070 k( 36) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0029070 k( 37) = ( 0.4270833 0.1458333 -0.0000000), wk = 0.0029070 k( 38) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0029070 k( 39) = ( 0.4062500 0.1875000 0.0000000), wk = 0.0029070 k( 40) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0029070 k( 41) = ( 0.3854167 0.2291667 -0.0000000), wk = 0.0029070 k( 42) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0029070 k( 43) = ( 0.3645833 0.2708333 0.0000000), wk = 0.0029070 k( 44) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0029070 k( 45) = ( 0.3437500 0.3125000 -0.0000000), wk = 0.0029070 k( 46) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029070 k( 47) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029070 k( 48) = ( 0.3229167 0.3229167 -0.0000000), wk = 0.0029070 k( 49) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0029070 k( 50) = ( 0.3020833 0.3020833 0.0000000), wk = 0.0029070 k( 51) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0029070 k( 52) = ( 0.2812500 0.2812500 -0.0000000), wk = 0.0029070 k( 53) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0029070 k( 54) = ( 0.2604167 0.2604167 -0.0000000), wk = 0.0029070 k( 55) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0029070 k( 56) = ( 0.2395833 0.2395833 -0.0000000), wk = 0.0029070 k( 57) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0029070 k( 58) = ( 0.2187500 0.2187500 -0.0000000), wk = 0.0029070 k( 59) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0029070 k( 60) = ( 0.1979167 0.1979167 -0.0000000), wk = 0.0029070 k( 61) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0029070 k( 62) = ( 0.1770833 0.1770833 -0.0000000), wk = 0.0029070 k( 63) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029070 k( 64) = ( 0.1562500 0.1562500 -0.0000000), wk = 0.0029070 k( 65) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0029070 k( 66) = ( 0.1354167 0.1354167 -0.0000000), wk = 0.0029070 k( 67) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0029070 k( 68) = ( 0.1145833 0.1145833 -0.0000000), wk = 0.0029070 k( 69) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0029070 k( 70) = ( 0.0937500 0.0937500 -0.0000000), wk = 0.0029070 k( 71) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0029070 k( 72) = ( 0.0729167 0.0729167 -0.0000000), wk = 0.0029070 k( 73) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0029070 k( 74) = ( 0.0520833 0.0520833 -0.0000000), wk = 0.0029070 k( 75) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0029070 k( 76) = ( 0.0312500 0.0312500 -0.0000000), wk = 0.0029070 k( 77) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0029070 k( 78) = ( 0.0104167 0.0104167 -0.0000000), wk = 0.0029070 k( 79) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 80) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 81) = ( 0.0000000 0.0000000 0.0081967), wk = 0.0029070 k( 82) = ( 0.0000000 0.0000000 0.0163934), wk = 0.0029070 k( 83) = ( 0.0000000 0.0000000 0.0245902), wk = 0.0029070 k( 84) = ( 0.0000000 0.0000000 0.0327869), wk = 0.0029070 k( 85) = ( 0.0000000 0.0000000 0.0409836), wk = 0.0029070 k( 86) = ( 0.0000000 0.0000000 0.0491803), wk = 0.0029070 k( 87) = ( 0.0000000 0.0000000 0.0573771), wk = 0.0029070 k( 88) = ( 0.0000000 0.0000000 0.0655738), wk = 0.0029070 k( 89) = ( 0.0000000 0.0000000 0.0737705), wk = 0.0029070 k( 90) = ( 0.0000000 0.0000000 0.0819672), wk = 0.0029070 k( 91) = ( 0.0000000 0.0000000 0.0901639), wk = 0.0029070 k( 92) = ( 0.0000000 0.0000000 0.0983607), wk = 0.0029070 k( 93) = ( 0.0000000 0.0000000 0.1065574), wk = 0.0029070 k( 94) = ( 0.0000000 0.0000000 0.1147541), wk = 0.0029070 k( 95) = ( 0.0000000 0.0000000 0.1229508), wk = 0.0029070 k( 96) = ( 0.0000000 0.0000000 0.1311475), wk = 0.0029070 k( 97) = ( 0.0000000 0.0000000 0.1393443), wk = 0.0029070 k( 98) = ( 0.0000000 0.0000000 0.1475410), wk = 0.0029070 k( 99) = ( 0.0000000 0.0000000 0.1557377), wk = 0.0029070 k( 100) = ( 0.0000000 0.0000000 0.1639344), wk = 0.0029070 k( 101) = ( 0.0000000 0.0000000 0.1721312), wk = 0.0029070 k( 102) = ( 0.0000000 0.0000000 0.1803279), wk = 0.0029070 k( 103) = ( 0.0000000 0.0000000 0.1885246), wk = 0.0029070 k( 104) = ( 0.0000000 0.0000000 0.1967213), wk = 0.0029070 k( 105) = ( 0.0000000 0.0000000 0.2049180), wk = 0.0029070 k( 106) = ( 0.0000000 0.0000000 0.2131148), wk = 0.0029070 k( 107) = ( 0.0000000 0.0000000 0.2213115), wk = 0.0029070 k( 108) = ( 0.0000000 0.0000000 0.2295082), wk = 0.0029070 k( 109) = ( 0.0000000 0.0000000 0.2377049), wk = 0.0029070 k( 110) = ( 0.0000000 0.0000000 0.2459016), wk = 0.0029070 k( 111) = ( 0.0000000 0.0000000 0.2540984), wk = 0.0029070 k( 112) = ( 0.0000000 0.0000000 0.2622951), wk = 0.0029070 k( 113) = ( 0.0000000 0.0000000 0.2704918), wk = 0.0029070 k( 114) = ( 0.0000000 0.0000000 0.2786885), wk = 0.0029070 k( 115) = ( 0.0000000 0.0000000 0.2868852), wk = 0.0029070 k( 116) = ( 0.0000000 0.0000000 0.2950820), wk = 0.0029070 k( 117) = ( 0.0000000 0.0000000 0.3032787), wk = 0.0029070 k( 118) = ( 0.0000000 0.0000000 0.3114754), wk = 0.0029070 k( 119) = ( 0.0000000 0.0000000 0.3196721), wk = 0.0029070 k( 120) = ( 0.0000000 0.0000000 0.3278688), wk = 0.0029070 k( 121) = ( 0.0000000 0.0000000 0.3360656), wk = 0.0029070 k( 122) = ( 0.0000000 0.0000000 0.3442623), wk = 0.0029070 k( 123) = ( 0.0000000 0.0000000 0.3524590), wk = 0.0029070 k( 124) = ( 0.0000000 0.0000000 0.3606557), wk = 0.0029070 k( 125) = ( 0.0000000 0.0000000 0.3688525), wk = 0.0029070 k( 126) = ( 0.0000000 0.0000000 0.3770492), wk = 0.0029070 k( 127) = ( 0.0000000 0.0000000 0.3852459), wk = 0.0029070 k( 128) = ( 0.0000000 0.0000000 0.3934426), wk = 0.0029070 k( 129) = ( 0.0000000 0.0000000 0.4016393), wk = 0.0029070 k( 130) = ( 0.0000000 0.0000000 0.4098361), wk = 0.0029070 k( 131) = ( 0.0000000 0.0000000 0.4180328), wk = 0.0029070 k( 132) = ( 0.0000000 0.0000000 0.4262295), wk = 0.0029070 k( 133) = ( 0.0000000 0.0000000 0.4344262), wk = 0.0029070 k( 134) = ( 0.0000000 0.0000000 0.4426230), wk = 0.0029070 k( 135) = ( 0.0000000 0.0000000 0.4508197), wk = 0.0029070 k( 136) = ( 0.0000000 0.0000000 0.4590164), wk = 0.0029070 k( 137) = ( 0.0000000 0.0000000 0.4672131), wk = 0.0029070 k( 138) = ( 0.0000000 0.0000000 0.4754098), wk = 0.0029070 k( 139) = ( 0.0000000 0.0000000 0.4836066), wk = 0.0029070 k( 140) = ( 0.0000000 0.0000000 0.4918033), wk = 0.0029070 k( 141) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 143) = ( 0.0178571 -0.0000000 0.5000000), wk = 0.0029070 k( 144) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0029070 k( 145) = ( 0.0535714 -0.0000000 0.5000000), wk = 0.0029070 k( 146) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0029070 k( 147) = ( 0.0892857 -0.0000000 0.5000000), wk = 0.0029070 k( 148) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0029070 k( 149) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0029070 k( 150) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0029070 k( 151) = ( 0.1607143 -0.0000000 0.5000000), wk = 0.0029070 k( 152) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0029070 k( 153) = ( 0.1964286 -0.0000000 0.5000000), wk = 0.0029070 k( 154) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0029070 k( 155) = ( 0.2321429 -0.0000000 0.5000000), wk = 0.0029070 k( 156) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0029070 k( 157) = ( 0.2678571 -0.0000000 0.5000000), wk = 0.0029070 k( 158) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0029070 k( 159) = ( 0.3035714 -0.0000000 0.5000000), wk = 0.0029070 k( 160) = ( 0.3214286 0.0000000 0.5000000), wk = 0.0029070 k( 161) = ( 0.3392857 0.0000000 0.5000000), wk = 0.0029070 k( 162) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0029070 k( 163) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0029070 k( 164) = ( 0.3928571 -0.0000000 0.5000000), wk = 0.0029070 k( 165) = ( 0.4107143 -0.0000000 0.5000000), wk = 0.0029070 k( 166) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0029070 k( 167) = ( 0.4464286 -0.0000000 0.5000000), wk = 0.0029070 k( 168) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0029070 k( 169) = ( 0.4821429 0.0000000 0.5000000), wk = 0.0029070 k( 170) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029070 k( 171) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029070 k( 172) = ( 0.4895833 0.0208333 0.5000000), wk = 0.0029070 k( 173) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0029070 k( 174) = ( 0.4687500 0.0625000 0.5000000), wk = 0.0029070 k( 175) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0029070 k( 176) = ( 0.4479167 0.1041667 0.5000000), wk = 0.0029070 k( 177) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0029070 k( 178) = ( 0.4270833 0.1458333 0.5000000), wk = 0.0029070 k( 179) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0029070 k( 180) = ( 0.4062500 0.1875000 0.5000000), wk = 0.0029070 k( 181) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0029070 k( 182) = ( 0.3854167 0.2291667 0.5000000), wk = 0.0029070 k( 183) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0029070 k( 184) = ( 0.3645833 0.2708333 0.5000000), wk = 0.0029070 k( 185) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0029070 k( 186) = ( 0.3437500 0.3125000 0.5000000), wk = 0.0029070 k( 187) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 k( 188) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 k( 189) = ( 0.3229167 0.3229167 0.5000000), wk = 0.0029070 k( 190) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0029070 k( 191) = ( 0.3020833 0.3020833 0.5000000), wk = 0.0029070 k( 192) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0029070 k( 193) = ( 0.2812500 0.2812500 0.5000000), wk = 0.0029070 k( 194) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0029070 k( 195) = ( 0.2604167 0.2604167 0.5000000), wk = 0.0029070 k( 196) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029070 k( 197) = ( 0.2395833 0.2395833 0.5000000), wk = 0.0029070 k( 198) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0029070 k( 199) = ( 0.2187500 0.2187500 0.5000000), wk = 0.0029070 k( 200) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0029070 k( 201) = ( 0.1979167 0.1979167 0.5000000), wk = 0.0029070 k( 202) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0029070 k( 203) = ( 0.1770833 0.1770833 0.5000000), wk = 0.0029070 k( 204) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029070 k( 205) = ( 0.1562500 0.1562500 0.5000000), wk = 0.0029070 k( 206) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0029070 k( 207) = ( 0.1354167 0.1354167 0.5000000), wk = 0.0029070 k( 208) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0029070 k( 209) = ( 0.1145833 0.1145833 0.5000000), wk = 0.0029070 k( 210) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0029070 k( 211) = ( 0.0937500 0.0937500 0.5000000), wk = 0.0029070 k( 212) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0029070 k( 213) = ( 0.0729167 0.0729167 0.5000000), wk = 0.0029070 k( 214) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0029070 k( 215) = ( 0.0520833 0.0520833 0.5000000), wk = 0.0029070 k( 216) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0029070 k( 217) = ( 0.0312500 0.0312500 0.5000000), wk = 0.0029070 k( 218) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0029070 k( 219) = ( 0.0104167 0.0104167 0.5000000), wk = 0.0029070 k( 220) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029070 k( 221) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029070 k( 222) = ( 0.5000000 -0.0000000 0.4918033), wk = 0.0029070 k( 223) = ( 0.5000000 -0.0000000 0.4836066), wk = 0.0029070 k( 224) = ( 0.5000000 -0.0000000 0.4754098), wk = 0.0029070 k( 225) = ( 0.5000000 -0.0000000 0.4672131), wk = 0.0029070 k( 226) = ( 0.5000000 -0.0000000 0.4590164), wk = 0.0029070 k( 227) = ( 0.5000000 -0.0000000 0.4508197), wk = 0.0029070 k( 228) = ( 0.5000000 -0.0000000 0.4426229), wk = 0.0029070 k( 229) = ( 0.5000000 -0.0000000 0.4344262), wk = 0.0029070 k( 230) = ( 0.5000000 -0.0000000 0.4262295), wk = 0.0029070 k( 231) = ( 0.5000000 -0.0000000 0.4180328), wk = 0.0029070 k( 232) = ( 0.5000000 -0.0000000 0.4098361), wk = 0.0029070 k( 233) = ( 0.5000000 -0.0000000 0.4016393), wk = 0.0029070 k( 234) = ( 0.5000000 -0.0000000 0.3934426), wk = 0.0029070 k( 235) = ( 0.5000000 -0.0000000 0.3852459), wk = 0.0029070 k( 236) = ( 0.5000000 -0.0000000 0.3770492), wk = 0.0029070 k( 237) = ( 0.5000000 -0.0000000 0.3688525), wk = 0.0029070 k( 238) = ( 0.5000000 -0.0000000 0.3606557), wk = 0.0029070 k( 239) = ( 0.5000000 -0.0000000 0.3524590), wk = 0.0029070 k( 240) = ( 0.5000000 -0.0000000 0.3442623), wk = 0.0029070 k( 241) = ( 0.5000000 -0.0000000 0.3360656), wk = 0.0029070 k( 242) = ( 0.5000000 -0.0000000 0.3278688), wk = 0.0029070 k( 243) = ( 0.5000000 -0.0000000 0.3196721), wk = 0.0029070 k( 244) = ( 0.5000000 -0.0000000 0.3114754), wk = 0.0029070 k( 245) = ( 0.5000000 -0.0000000 0.3032787), wk = 0.0029070 k( 246) = ( 0.5000000 -0.0000000 0.2950820), wk = 0.0029070 k( 247) = ( 0.5000000 -0.0000000 0.2868852), wk = 0.0029070 k( 248) = ( 0.5000000 -0.0000000 0.2786885), wk = 0.0029070 k( 249) = ( 0.5000000 -0.0000000 0.2704918), wk = 0.0029070 k( 250) = ( 0.5000000 -0.0000000 0.2622951), wk = 0.0029070 k( 251) = ( 0.5000000 -0.0000000 0.2540984), wk = 0.0029070 k( 252) = ( 0.5000000 -0.0000000 0.2459016), wk = 0.0029070 k( 253) = ( 0.5000000 -0.0000000 0.2377049), wk = 0.0029070 k( 254) = ( 0.5000000 -0.0000000 0.2295082), wk = 0.0029070 k( 255) = ( 0.5000000 -0.0000000 0.2213115), wk = 0.0029070 k( 256) = ( 0.5000000 -0.0000000 0.2131148), wk = 0.0029070 k( 257) = ( 0.5000000 -0.0000000 0.2049180), wk = 0.0029070 k( 258) = ( 0.5000000 -0.0000000 0.1967213), wk = 0.0029070 k( 259) = ( 0.5000000 -0.0000000 0.1885246), wk = 0.0029070 k( 260) = ( 0.5000000 -0.0000000 0.1803279), wk = 0.0029070 k( 261) = ( 0.5000000 -0.0000000 0.1721312), wk = 0.0029070 k( 262) = ( 0.5000000 -0.0000000 0.1639344), wk = 0.0029070 k( 263) = ( 0.5000000 -0.0000000 0.1557377), wk = 0.0029070 k( 264) = ( 0.5000000 -0.0000000 0.1475410), wk = 0.0029070 k( 265) = ( 0.5000000 -0.0000000 0.1393443), wk = 0.0029070 k( 266) = ( 0.5000000 -0.0000000 0.1311475), wk = 0.0029070 k( 267) = ( 0.5000000 -0.0000000 0.1229508), wk = 0.0029070 k( 268) = ( 0.5000000 -0.0000000 0.1147541), wk = 0.0029070 k( 269) = ( 0.5000000 -0.0000000 0.1065574), wk = 0.0029070 k( 270) = ( 0.5000000 -0.0000000 0.0983607), wk = 0.0029070 k( 271) = ( 0.5000000 -0.0000000 0.0901639), wk = 0.0029070 k( 272) = ( 0.5000000 -0.0000000 0.0819672), wk = 0.0029070 k( 273) = ( 0.5000000 -0.0000000 0.0737705), wk = 0.0029070 k( 274) = ( 0.5000000 -0.0000000 0.0655738), wk = 0.0029070 k( 275) = ( 0.5000000 -0.0000000 0.0573770), wk = 0.0029070 k( 276) = ( 0.5000000 -0.0000000 0.0491803), wk = 0.0029070 k( 277) = ( 0.5000000 -0.0000000 0.0409836), wk = 0.0029070 k( 278) = ( 0.5000000 -0.0000000 0.0327869), wk = 0.0029070 k( 279) = ( 0.5000000 -0.0000000 0.0245902), wk = 0.0029070 k( 280) = ( 0.5000000 -0.0000000 0.0163934), wk = 0.0029070 k( 281) = ( 0.5000000 -0.0000000 0.0081967), wk = 0.0029070 k( 282) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029070 k( 283) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029070 k( 284) = ( 0.3333333 0.3333333 0.0081967), wk = 0.0029070 k( 285) = ( 0.3333333 0.3333333 0.0163934), wk = 0.0029070 k( 286) = ( 0.3333333 0.3333333 0.0245902), wk = 0.0029070 k( 287) = ( 0.3333333 0.3333333 0.0327869), wk = 0.0029070 k( 288) = ( 0.3333333 0.3333333 0.0409836), wk = 0.0029070 k( 289) = ( 0.3333333 0.3333333 0.0491803), wk = 0.0029070 k( 290) = ( 0.3333333 0.3333333 0.0573770), wk = 0.0029070 k( 291) = ( 0.3333333 0.3333333 0.0655738), wk = 0.0029070 k( 292) = ( 0.3333333 0.3333333 0.0737705), wk = 0.0029070 k( 293) = ( 0.3333333 0.3333333 0.0819672), wk = 0.0029070 k( 294) = ( 0.3333333 0.3333333 0.0901639), wk = 0.0029070 k( 295) = ( 0.3333333 0.3333333 0.0983607), wk = 0.0029070 k( 296) = ( 0.3333333 0.3333333 0.1065574), wk = 0.0029070 k( 297) = ( 0.3333333 0.3333333 0.1147541), wk = 0.0029070 k( 298) = ( 0.3333333 0.3333333 0.1229508), wk = 0.0029070 k( 299) = ( 0.3333333 0.3333333 0.1311475), wk = 0.0029070 k( 300) = ( 0.3333333 0.3333333 0.1393443), wk = 0.0029070 k( 301) = ( 0.3333333 0.3333333 0.1475410), wk = 0.0029070 k( 302) = ( 0.3333333 0.3333333 0.1557377), wk = 0.0029070 k( 303) = ( 0.3333333 0.3333333 0.1639344), wk = 0.0029070 k( 304) = ( 0.3333333 0.3333333 0.1721312), wk = 0.0029070 k( 305) = ( 0.3333333 0.3333333 0.1803279), wk = 0.0029070 k( 306) = ( 0.3333333 0.3333333 0.1885246), wk = 0.0029070 k( 307) = ( 0.3333333 0.3333333 0.1967213), wk = 0.0029070 k( 308) = ( 0.3333333 0.3333333 0.2049180), wk = 0.0029070 k( 309) = ( 0.3333333 0.3333333 0.2131147), wk = 0.0029070 k( 310) = ( 0.3333333 0.3333333 0.2213115), wk = 0.0029070 k( 311) = ( 0.3333333 0.3333333 0.2295082), wk = 0.0029070 k( 312) = ( 0.3333333 0.3333333 0.2377049), wk = 0.0029070 k( 313) = ( 0.3333333 0.3333333 0.2459016), wk = 0.0029070 k( 314) = ( 0.3333333 0.3333333 0.2540984), wk = 0.0029070 k( 315) = ( 0.3333333 0.3333333 0.2622951), wk = 0.0029070 k( 316) = ( 0.3333333 0.3333333 0.2704918), wk = 0.0029070 k( 317) = ( 0.3333333 0.3333333 0.2786885), wk = 0.0029070 k( 318) = ( 0.3333333 0.3333333 0.2868852), wk = 0.0029070 k( 319) = ( 0.3333333 0.3333333 0.2950820), wk = 0.0029070 k( 320) = ( 0.3333333 0.3333333 0.3032787), wk = 0.0029070 k( 321) = ( 0.3333333 0.3333333 0.3114754), wk = 0.0029070 k( 322) = ( 0.3333333 0.3333333 0.3196721), wk = 0.0029070 k( 323) = ( 0.3333333 0.3333333 0.3278688), wk = 0.0029070 k( 324) = ( 0.3333333 0.3333333 0.3360656), wk = 0.0029070 k( 325) = ( 0.3333333 0.3333333 0.3442623), wk = 0.0029070 k( 326) = ( 0.3333333 0.3333333 0.3524590), wk = 0.0029070 k( 327) = ( 0.3333333 0.3333333 0.3606557), wk = 0.0029070 k( 328) = ( 0.3333333 0.3333333 0.3688525), wk = 0.0029070 k( 329) = ( 0.3333333 0.3333333 0.3770492), wk = 0.0029070 k( 330) = ( 0.3333333 0.3333333 0.3852459), wk = 0.0029070 k( 331) = ( 0.3333333 0.3333333 0.3934426), wk = 0.0029070 k( 332) = ( 0.3333333 0.3333333 0.4016393), wk = 0.0029070 k( 333) = ( 0.3333333 0.3333333 0.4098361), wk = 0.0029070 k( 334) = ( 0.3333333 0.3333333 0.4180328), wk = 0.0029070 k( 335) = ( 0.3333333 0.3333333 0.4262295), wk = 0.0029070 k( 336) = ( 0.3333333 0.3333333 0.4344262), wk = 0.0029070 k( 337) = ( 0.3333333 0.3333333 0.4426230), wk = 0.0029070 k( 338) = ( 0.3333333 0.3333333 0.4508197), wk = 0.0029070 k( 339) = ( 0.3333333 0.3333333 0.4590164), wk = 0.0029070 k( 340) = ( 0.3333333 0.3333333 0.4672131), wk = 0.0029070 k( 341) = ( 0.3333333 0.3333333 0.4754098), wk = 0.0029070 k( 342) = ( 0.3333333 0.3333333 0.4836066), wk = 0.0029070 k( 343) = ( 0.3333333 0.3333333 0.4918033), wk = 0.0029070 k( 344) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029070 Dense grid: 48085 G-vectors FFT dimensions: ( 72, 72, 25) Smooth grid: 22741 G-vectors FFT dimensions: ( 54, 54, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 176, 18) NL pseudopotentials 0.05 Mb ( 88, 34) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1336) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 176, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Sr.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.2 secs Computing kpt #: 9 total cpu time spent up to now is 2.3 secs Computing kpt #: 10 total cpu time spent up to now is 2.4 secs Computing kpt #: 11 total cpu time spent up to now is 2.5 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.1 secs Computing kpt #: 18 total cpu time spent up to now is 3.3 secs Computing kpt #: 19 total cpu time spent up to now is 3.4 secs Computing kpt #: 20 total cpu time spent up to now is 3.5 secs Computing kpt #: 21 total cpu time spent up to now is 3.6 secs Computing kpt #: 22 total cpu time spent up to now is 3.7 secs Computing kpt #: 23 total cpu time spent up to now is 3.8 secs Computing kpt #: 24 total cpu time spent up to now is 3.9 secs Computing kpt #: 25 total cpu time spent up to now is 4.0 secs Computing kpt #: 26 total cpu time spent up to now is 4.2 secs Computing kpt #: 27 total cpu time spent up to now is 4.3 secs Computing kpt #: 28 total cpu time spent up to now is 4.4 secs Computing kpt #: 29 total cpu time spent up to now is 4.5 secs Computing kpt #: 30 total cpu time spent up to now is 4.6 secs Computing kpt #: 31 total cpu time spent up to now is 4.7 secs Computing kpt #: 32 total cpu time spent up to now is 4.8 secs Computing kpt #: 33 total cpu time spent up to now is 4.9 secs Computing kpt #: 34 total cpu time spent up to now is 5.1 secs Computing kpt #: 35 total cpu time spent up to now is 5.2 secs Computing kpt #: 36 total cpu time spent up to now is 5.3 secs Computing kpt #: 37 total cpu time spent up to now is 5.4 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.8 secs Computing kpt #: 41 total cpu time spent up to now is 5.9 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.5 secs Computing kpt #: 46 total cpu time spent up to now is 6.6 secs Computing kpt #: 47 total cpu time spent up to now is 6.8 secs Computing kpt #: 48 total cpu time spent up to now is 6.9 secs Computing kpt #: 49 total cpu time spent up to now is 7.0 secs Computing kpt #: 50 total cpu time spent up to now is 7.2 secs Computing kpt #: 51 total cpu time spent up to now is 7.3 secs Computing kpt #: 52 total cpu time spent up to now is 7.4 secs Computing kpt #: 53 total cpu time spent up to now is 7.5 secs Computing kpt #: 54 total cpu time spent up to now is 7.6 secs Computing kpt #: 55 total cpu time spent up to now is 7.8 secs Computing kpt #: 56 total cpu time spent up to now is 7.9 secs Computing kpt #: 57 total cpu time spent up to now is 8.0 secs Computing kpt #: 58 total cpu time spent up to now is 8.1 secs Computing kpt #: 59 total cpu time spent up to now is 8.2 secs Computing kpt #: 60 total cpu time spent up to now is 8.3 secs Computing kpt #: 61 total cpu time spent up to now is 8.5 secs Computing kpt #: 62 total cpu time spent up to now is 8.6 secs Computing kpt #: 63 total cpu time spent up to now is 8.7 secs Computing kpt #: 64 total cpu time spent up to now is 8.8 secs Computing kpt #: 65 total cpu time spent up to now is 8.9 secs Computing kpt #: 66 total cpu time spent up to now is 9.0 secs Computing kpt #: 67 total cpu time spent up to now is 9.1 secs Computing kpt #: 68 total cpu time spent up to now is 9.2 secs Computing kpt #: 69 total cpu time spent up to now is 9.3 secs Computing kpt #: 70 total cpu time spent up to now is 9.4 secs Computing kpt #: 71 total cpu time spent up to now is 9.5 secs Computing kpt #: 72 total cpu time spent up to now is 9.6 secs Computing kpt #: 73 total cpu time spent up to now is 9.7 secs Computing kpt #: 74 total cpu time spent up to now is 9.9 secs Computing kpt #: 75 total cpu time spent up to now is 10.0 secs Computing kpt #: 76 total cpu time spent up to now is 10.1 secs Computing kpt #: 77 total cpu time spent up to now is 10.2 secs Computing kpt #: 78 total cpu time spent up to now is 10.3 secs Computing kpt #: 79 total cpu time spent up to now is 10.4 secs Computing kpt #: 80 total cpu time spent up to now is 10.5 secs Computing kpt #: 81 total cpu time spent up to now is 10.6 secs Computing kpt #: 82 total cpu time spent up to now is 10.8 secs Computing kpt #: 83 total cpu time spent up to now is 10.9 secs Computing kpt #: 84 total cpu time spent up to now is 11.0 secs Computing kpt #: 85 total cpu time spent up to now is 11.1 secs Computing kpt #: 86 total cpu time spent up to now is 11.2 secs Computing kpt #: 87 total cpu time spent up to now is 11.3 secs Computing kpt #: 88 total cpu time spent up to now is 11.5 secs Computing kpt #: 89 total cpu time spent up to now is 11.6 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 12.0 secs Computing kpt #: 93 total cpu time spent up to now is 12.1 secs Computing kpt #: 94 total cpu time spent up to now is 12.2 secs Computing kpt #: 95 total cpu time spent up to now is 12.3 secs Computing kpt #: 96 total cpu time spent up to now is 12.4 secs Computing kpt #: 97 total cpu time spent up to now is 12.6 secs Computing kpt #: 98 total cpu time spent up to now is 12.7 secs Computing kpt #: 99 total cpu time spent up to now is 12.8 secs Computing kpt #: 100 total cpu time spent up to now is 12.9 secs Computing kpt #: 101 total cpu time spent up to now is 13.1 secs Computing kpt #: 102 total cpu time spent up to now is 13.2 secs Computing kpt #: 103 total cpu time spent up to now is 13.3 secs Computing kpt #: 104 total cpu time spent up to now is 13.4 secs Computing kpt #: 105 total cpu time spent up to now is 13.5 secs Computing kpt #: 106 total cpu time spent up to now is 13.7 secs Computing kpt #: 107 total cpu time spent up to now is 13.8 secs Computing kpt #: 108 total cpu time spent up to now is 13.9 secs Computing kpt #: 109 total cpu time spent up to now is 14.0 secs Computing kpt #: 110 total cpu time spent up to now is 14.2 secs Computing kpt #: 111 total cpu time spent up to now is 14.3 secs Computing kpt #: 112 total cpu time spent up to now is 14.4 secs Computing kpt #: 113 total cpu time spent up to now is 14.5 secs Computing kpt #: 114 total cpu time spent up to now is 14.6 secs Computing kpt #: 115 total cpu time spent up to now is 14.8 secs Computing kpt #: 116 total cpu time spent up to now is 14.9 secs Computing kpt #: 117 total cpu time spent up to now is 15.0 secs Computing kpt #: 118 total cpu time spent up to now is 15.1 secs Computing kpt #: 119 total cpu time spent up to now is 15.3 secs Computing kpt #: 120 total cpu time spent up to now is 15.4 secs Computing kpt #: 121 total cpu time spent up to now is 15.5 secs Computing kpt #: 122 total cpu time spent up to now is 15.6 secs Computing kpt #: 123 total cpu time spent up to now is 15.7 secs Computing kpt #: 124 total cpu time spent up to now is 15.9 secs Computing kpt #: 125 total cpu time spent up to now is 16.0 secs Computing kpt #: 126 total cpu time spent up to now is 16.1 secs Computing kpt #: 127 total cpu time spent up to now is 16.2 secs Computing kpt #: 128 total cpu time spent up to now is 16.3 secs Computing kpt #: 129 total cpu time spent up to now is 16.5 secs Computing kpt #: 130 total cpu time spent up to now is 16.6 secs Computing kpt #: 131 total cpu time spent up to now is 16.7 secs Computing kpt #: 132 total cpu time spent up to now is 16.8 secs Computing kpt #: 133 total cpu time spent up to now is 17.0 secs Computing kpt #: 134 total cpu time spent up to now is 17.1 secs Computing kpt #: 135 total cpu time spent up to now is 17.2 secs Computing kpt #: 136 total cpu time spent up to now is 17.3 secs Computing kpt #: 137 total cpu time spent up to now is 17.5 secs Computing kpt #: 138 total cpu time spent up to now is 17.6 secs Computing kpt #: 139 total cpu time spent up to now is 17.7 secs Computing kpt #: 140 total cpu time spent up to now is 17.8 secs Computing kpt #: 141 total cpu time spent up to now is 18.0 secs Computing kpt #: 142 total cpu time spent up to now is 18.1 secs Computing kpt #: 143 total cpu time spent up to now is 18.2 secs Computing kpt #: 144 total cpu time spent up to now is 18.4 secs Computing kpt #: 145 total cpu time spent up to now is 18.5 secs Computing kpt #: 146 total cpu time spent up to now is 18.6 secs Computing kpt #: 147 total cpu time spent up to now is 18.7 secs Computing kpt #: 148 total cpu time spent up to now is 18.9 secs Computing kpt #: 149 total cpu time spent up to now is 19.0 secs Computing kpt #: 150 total cpu time spent up to now is 19.2 secs Computing kpt #: 151 total cpu time spent up to now is 19.3 secs Computing kpt #: 152 total cpu time spent up to now is 19.5 secs Computing kpt #: 153 total cpu time spent up to now is 19.6 secs Computing kpt #: 154 total cpu time spent up to now is 19.7 secs Computing kpt #: 155 total cpu time spent up to now is 19.9 secs Computing kpt #: 156 total cpu time spent up to now is 20.1 secs Computing kpt #: 157 total cpu time spent up to now is 20.2 secs Computing kpt #: 158 total cpu time spent up to now is 20.4 secs Computing kpt #: 159 total cpu time spent up to now is 20.6 secs Computing kpt #: 160 total cpu time spent up to now is 20.8 secs Computing kpt #: 161 total cpu time spent up to now is 21.0 secs Computing kpt #: 162 total cpu time spent up to now is 21.1 secs Computing kpt #: 163 total cpu time spent up to now is 21.3 secs Computing kpt #: 164 total cpu time spent up to now is 21.4 secs Computing kpt #: 165 total cpu time spent up to now is 21.6 secs Computing kpt #: 166 total cpu time spent up to now is 21.7 secs Computing kpt #: 167 total cpu time spent up to now is 21.9 secs Computing kpt #: 168 total cpu time spent up to now is 22.0 secs Computing kpt #: 169 total cpu time spent up to now is 22.2 secs Computing kpt #: 170 total cpu time spent up to now is 22.3 secs Computing kpt #: 171 total cpu time spent up to now is 22.5 secs Computing kpt #: 172 total cpu time spent up to now is 22.6 secs Computing kpt #: 173 total cpu time spent up to now is 22.8 secs Computing kpt #: 174 total cpu time spent up to now is 22.9 secs Computing kpt #: 175 total cpu time spent up to now is 23.1 secs Computing kpt #: 176 total cpu time spent up to now is 23.2 secs Computing kpt #: 177 total cpu time spent up to now is 23.4 secs Computing kpt #: 178 total cpu time spent up to now is 23.5 secs Computing kpt #: 179 total cpu time spent up to now is 23.6 secs Computing kpt #: 180 total cpu time spent up to now is 23.7 secs Computing kpt #: 181 total cpu time spent up to now is 23.8 secs Computing kpt #: 182 total cpu time spent up to now is 23.9 secs Computing kpt #: 183 total cpu time spent up to now is 24.0 secs Computing kpt #: 184 total cpu time spent up to now is 24.2 secs Computing kpt #: 185 total cpu time spent up to now is 24.3 secs Computing kpt #: 186 total cpu time spent up to now is 24.4 secs Computing kpt #: 187 total cpu time spent up to now is 24.5 secs Computing kpt #: 188 total cpu time spent up to now is 24.6 secs Computing kpt #: 189 total cpu time spent up to now is 24.7 secs Computing kpt #: 190 total cpu time spent up to now is 24.8 secs Computing kpt #: 191 total cpu time spent up to now is 24.9 secs Computing kpt #: 192 total cpu time spent up to now is 25.0 secs Computing kpt #: 193 total cpu time spent up to now is 25.1 secs Computing kpt #: 194 total cpu time spent up to now is 25.3 secs Computing kpt #: 195 total cpu time spent up to now is 25.4 secs Computing kpt #: 196 total cpu time spent up to now is 25.6 secs Computing kpt #: 197 total cpu time spent up to now is 25.7 secs Computing kpt #: 198 total cpu time spent up to now is 25.9 secs Computing kpt #: 199 total cpu time spent up to now is 26.0 secs Computing kpt #: 200 total cpu time spent up to now is 26.2 secs Computing kpt #: 201 total cpu time spent up to now is 26.4 secs Computing kpt #: 202 total cpu time spent up to now is 26.5 secs Computing kpt #: 203 total cpu time spent up to now is 26.7 secs Computing kpt #: 204 total cpu time spent up to now is 26.9 secs Computing kpt #: 205 total cpu time spent up to now is 27.1 secs Computing kpt #: 206 total cpu time spent up to now is 27.3 secs Computing kpt #: 207 total cpu time spent up to now is 27.4 secs Computing kpt #: 208 total cpu time spent up to now is 27.6 secs Computing kpt #: 209 total cpu time spent up to now is 27.8 secs Computing kpt #: 210 total cpu time spent up to now is 27.9 secs Computing kpt #: 211 total cpu time spent up to now is 28.1 secs Computing kpt #: 212 total cpu time spent up to now is 28.2 secs Computing kpt #: 213 total cpu time spent up to now is 28.3 secs Computing kpt #: 214 total cpu time spent up to now is 28.5 secs Computing kpt #: 215 total cpu time spent up to now is 28.6 secs Computing kpt #: 216 total cpu time spent up to now is 28.7 secs Computing kpt #: 217 total cpu time spent up to now is 28.9 secs Computing kpt #: 218 total cpu time spent up to now is 29.0 secs Computing kpt #: 219 total cpu time spent up to now is 29.1 secs Computing kpt #: 220 total cpu time spent up to now is 29.3 secs Computing kpt #: 221 total cpu time spent up to now is 29.4 secs Computing kpt #: 222 total cpu time spent up to now is 29.6 secs Computing kpt #: 223 total cpu time spent up to now is 29.7 secs Computing kpt #: 224 total cpu time spent up to now is 29.9 secs Computing kpt #: 225 total cpu time spent up to now is 30.0 secs Computing kpt #: 226 total cpu time spent up to now is 30.2 secs Computing kpt #: 227 total cpu time spent up to now is 30.3 secs Computing kpt #: 228 total cpu time spent up to now is 30.4 secs Computing kpt #: 229 total cpu time spent up to now is 30.5 secs Computing kpt #: 230 total cpu time spent up to now is 30.7 secs Computing kpt #: 231 total cpu time spent up to now is 30.8 secs Computing kpt #: 232 total cpu time spent up to now is 30.9 secs Computing kpt #: 233 total cpu time spent up to now is 31.1 secs Computing kpt #: 234 total cpu time spent up to now is 31.2 secs Computing kpt #: 235 total cpu time spent up to now is 31.3 secs Computing kpt #: 236 total cpu time spent up to now is 31.4 secs Computing kpt #: 237 total cpu time spent up to now is 31.5 secs Computing kpt #: 238 total cpu time spent up to now is 31.7 secs Computing kpt #: 239 total cpu time spent up to now is 31.8 secs Computing kpt #: 240 total cpu time spent up to now is 31.9 secs Computing kpt #: 241 total cpu time spent up to now is 32.0 secs Computing kpt #: 242 total cpu time spent up to now is 32.2 secs Computing kpt #: 243 total cpu time spent up to now is 32.3 secs Computing kpt #: 244 total cpu time spent up to now is 32.4 secs Computing kpt #: 245 total cpu time spent up to now is 32.5 secs Computing kpt #: 246 total cpu time spent up to now is 32.7 secs Computing kpt #: 247 total cpu time spent up to now is 32.8 secs Computing kpt #: 248 total cpu time spent up to now is 32.9 secs Computing kpt #: 249 total cpu time spent up to now is 33.0 secs Computing kpt #: 250 total cpu time spent up to now is 33.2 secs Computing kpt #: 251 total cpu time spent up to now is 33.3 secs Computing kpt #: 252 total cpu time spent up to now is 33.4 secs Computing kpt #: 253 total cpu time spent up to now is 33.6 secs Computing kpt #: 254 total cpu time spent up to now is 33.7 secs Computing kpt #: 255 total cpu time spent up to now is 33.8 secs Computing kpt #: 256 total cpu time spent up to now is 33.9 secs Computing kpt #: 257 total cpu time spent up to now is 34.1 secs Computing kpt #: 258 total cpu time spent up to now is 34.2 secs Computing kpt #: 259 total cpu time spent up to now is 34.3 secs Computing kpt #: 260 total cpu time spent up to now is 34.4 secs Computing kpt #: 261 total cpu time spent up to now is 34.5 secs Computing kpt #: 262 total cpu time spent up to now is 34.7 secs Computing kpt #: 263 total cpu time spent up to now is 34.8 secs Computing kpt #: 264 total cpu time spent up to now is 34.9 secs Computing kpt #: 265 total cpu time spent up to now is 35.0 secs Computing kpt #: 266 total cpu time spent up to now is 35.1 secs Computing kpt #: 267 total cpu time spent up to now is 35.3 secs Computing kpt #: 268 total cpu time spent up to now is 35.4 secs Computing kpt #: 269 total cpu time spent up to now is 35.7 secs Computing kpt #: 270 total cpu time spent up to now is 35.8 secs Computing kpt #: 271 total cpu time spent up to now is 35.9 secs Computing kpt #: 272 total cpu time spent up to now is 36.0 secs Computing kpt #: 273 total cpu time spent up to now is 36.2 secs Computing kpt #: 274 total cpu time spent up to now is 36.3 secs Computing kpt #: 275 total cpu time spent up to now is 36.4 secs Computing kpt #: 276 total cpu time spent up to now is 36.5 secs Computing kpt #: 277 total cpu time spent up to now is 36.7 secs Computing kpt #: 278 total cpu time spent up to now is 36.8 secs Computing kpt #: 279 total cpu time spent up to now is 36.9 secs Computing kpt #: 280 total cpu time spent up to now is 37.0 secs Computing kpt #: 281 total cpu time spent up to now is 37.1 secs Computing kpt #: 282 total cpu time spent up to now is 37.3 secs Computing kpt #: 283 total cpu time spent up to now is 37.4 secs Computing kpt #: 284 total cpu time spent up to now is 37.5 secs Computing kpt #: 285 total cpu time spent up to now is 37.7 secs Computing kpt #: 286 total cpu time spent up to now is 37.8 secs Computing kpt #: 287 total cpu time spent up to now is 37.9 secs Computing kpt #: 288 total cpu time spent up to now is 38.0 secs Computing kpt #: 289 total cpu time spent up to now is 38.2 secs Computing kpt #: 290 total cpu time spent up to now is 38.3 secs Computing kpt #: 291 total cpu time spent up to now is 38.4 secs Computing kpt #: 292 total cpu time spent up to now is 38.6 secs Computing kpt #: 293 total cpu time spent up to now is 38.7 secs Computing kpt #: 294 total cpu time spent up to now is 38.8 secs Computing kpt #: 295 total cpu time spent up to now is 38.9 secs Computing kpt #: 296 total cpu time spent up to now is 39.0 secs Computing kpt #: 297 total cpu time spent up to now is 39.1 secs Computing kpt #: 298 total cpu time spent up to now is 39.3 secs Computing kpt #: 299 total cpu time spent up to now is 39.5 secs Computing kpt #: 300 total cpu time spent up to now is 39.6 secs Computing kpt #: 301 total cpu time spent up to now is 39.8 secs Computing kpt #: 302 total cpu time spent up to now is 39.9 secs Computing kpt #: 303 total cpu time spent up to now is 40.0 secs Computing kpt #: 304 total cpu time spent up to now is 40.2 secs Computing kpt #: 305 total cpu time spent up to now is 40.3 secs Computing kpt #: 306 total cpu time spent up to now is 40.4 secs Computing kpt #: 307 total cpu time spent up to now is 40.5 secs Computing kpt #: 308 total cpu time spent up to now is 40.6 secs Computing kpt #: 309 total cpu time spent up to now is 40.7 secs Computing kpt #: 310 total cpu time spent up to now is 40.9 secs Computing kpt #: 311 total cpu time spent up to now is 41.0 secs Computing kpt #: 312 total cpu time spent up to now is 41.1 secs Computing kpt #: 313 total cpu time spent up to now is 41.2 secs Computing kpt #: 314 total cpu time spent up to now is 41.3 secs Computing kpt #: 315 total cpu time spent up to now is 41.4 secs Computing kpt #: 316 total cpu time spent up to now is 41.5 secs Computing kpt #: 317 total cpu time spent up to now is 41.7 secs Computing kpt #: 318 total cpu time spent up to now is 41.8 secs Computing kpt #: 319 total cpu time spent up to now is 41.9 secs Computing kpt #: 320 total cpu time spent up to now is 42.0 secs Computing kpt #: 321 total cpu time spent up to now is 42.1 secs Computing kpt #: 322 total cpu time spent up to now is 42.2 secs Computing kpt #: 323 total cpu time spent up to now is 42.3 secs Computing kpt #: 324 total cpu time spent up to now is 42.4 secs Computing kpt #: 325 total cpu time spent up to now is 42.5 secs Computing kpt #: 326 total cpu time spent up to now is 42.6 secs Computing kpt #: 327 total cpu time spent up to now is 42.8 secs Computing kpt #: 328 total cpu time spent up to now is 42.9 secs Computing kpt #: 329 total cpu time spent up to now is 43.0 secs Computing kpt #: 330 total cpu time spent up to now is 43.1 secs Computing kpt #: 331 total cpu time spent up to now is 43.2 secs Computing kpt #: 332 total cpu time spent up to now is 43.3 secs Computing kpt #: 333 total cpu time spent up to now is 43.4 secs Computing kpt #: 334 total cpu time spent up to now is 43.5 secs Computing kpt #: 335 total cpu time spent up to now is 43.6 secs Computing kpt #: 336 total cpu time spent up to now is 43.7 secs Computing kpt #: 337 total cpu time spent up to now is 43.8 secs Computing kpt #: 338 total cpu time spent up to now is 44.0 secs Computing kpt #: 339 total cpu time spent up to now is 44.1 secs Computing kpt #: 340 total cpu time spent up to now is 44.2 secs Computing kpt #: 341 total cpu time spent up to now is 44.4 secs Computing kpt #: 342 total cpu time spent up to now is 44.5 secs Computing kpt #: 343 total cpu time spent up to now is 44.7 secs Computing kpt #: 344 total cpu time spent up to now is 44.8 secs ethr = 1.00E-07, avg # of iterations = 19.3 total cpu time spent up to now is 44.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3986 -0.3986 1.6127 1.6127 2.3003 2.3003 2.3272 2.3272 4.0310 4.0310 k = 0.0179 0.0103-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3971 -0.3971 1.6126 1.6126 2.3000 2.3000 2.3271 2.3271 4.0249 4.0249 k = 0.0357 0.0206-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3927 -0.3927 1.6126 1.6126 2.2985 2.2985 2.3272 2.3272 4.0053 4.0053 k = 0.0536 0.0309-0.0000 ( 2848 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3853 -0.3853 1.6126 1.6126 2.2944 2.2944 2.3292 2.3292 3.9692 3.9692 k = 0.0714 0.0412-0.0000 ( 2852 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3749 -0.3749 1.6125 1.6125 2.2866 2.2866 2.3340 2.3340 3.9151 3.9151 k = 0.0893 0.0515-0.0000 ( 2854 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3616 -0.3616 1.6124 1.6124 2.2755 2.2755 2.3417 2.3417 3.8447 3.8447 k = 0.1071 0.0619-0.0000 ( 2854 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3455 -0.3455 1.6123 1.6123 2.2614 2.2614 2.3518 2.3518 3.7619 3.7619 k = 0.1250 0.0722-0.0000 ( 2854 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3265 -0.3265 1.6121 1.6121 2.2448 2.2448 2.3641 2.3641 3.6701 3.6701 k = 0.1429 0.0825-0.0000 ( 2850 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3047 -0.3047 1.6120 1.6120 2.2260 2.2260 2.3785 2.3785 3.5723 3.5723 k = 0.1607 0.0928-0.0000 ( 2848 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4367 -17.4367 -14.9525 -14.9525 -0.2802 -0.2802 1.6118 1.6118 2.2052 2.2052 2.3948 2.3948 3.4708 3.4708 k = 0.1786 0.1031-0.0000 ( 2844 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4367 -17.4367 -14.9525 -14.9525 -0.2531 -0.2531 1.6115 1.6115 2.1827 2.1827 2.4131 2.4131 3.3673 3.3673 k = 0.1964 0.1134-0.0000 ( 2838 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.2235 -0.2235 1.6113 1.6113 2.1584 2.1584 2.4331 2.4331 3.2633 3.2633 k = 0.2143 0.1237-0.0000 ( 2832 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1915 -0.1915 1.6110 1.6110 2.1326 2.1326 2.4549 2.4549 3.1601 3.1601 k = 0.2321 0.1340-0.0000 ( 2840 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1573 -0.1573 1.6106 1.6106 2.1053 2.1053 2.4783 2.4783 3.0588 3.0588 k = 0.2500 0.1443-0.0000 ( 2840 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1210 -0.1210 1.6103 1.6103 2.0763 2.0763 2.5033 2.5033 2.9604 2.9604 k = 0.2679 0.1546-0.0000 ( 2840 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 -0.0828 -0.0828 1.6098 1.6098 2.0457 2.0457 2.5297 2.5297 2.8659 2.8659 k = 0.2857 0.1650-0.0000 ( 2842 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 -0.0431 -0.0431 1.6093 1.6093 2.0132 2.0132 2.5575 2.5575 2.7765 2.7765 k = 0.3036 0.1753-0.0000 ( 2840 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 -0.0020 -0.0020 1.6087 1.6087 1.9786 1.9786 2.5864 2.5864 2.6930 2.6930 k = 0.3214 0.1856-0.0000 ( 2832 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 0.0398 0.0398 1.6080 1.6080 1.9420 1.9420 2.6152 2.6152 2.6176 2.6176 k = 0.3393 0.1959-0.0000 ( 2834 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4370 -17.4370 -14.9525 -14.9525 0.0821 0.0821 1.6072 1.6072 1.9034 1.9034 2.5475 2.5475 2.6471 2.6471 k = 0.3571 0.2062-0.0000 ( 2830 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.1242 0.1242 1.6061 1.6061 1.8632 1.8632 2.4869 2.4869 2.6783 2.6783 k = 0.3750 0.2165-0.0000 ( 2832 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.1653 0.1653 1.6046 1.6046 1.8222 1.8222 2.4348 2.4348 2.7096 2.7096 k = 0.3929 0.2268-0.0000 ( 2824 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.2046 0.2046 1.6026 1.6026 1.7819 1.7819 2.3911 2.3911 2.7404 2.7404 k = 0.4107 0.2371-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.2411 0.2411 1.5997 1.5997 1.7442 1.7442 2.3555 2.3555 2.7701 2.7701 k = 0.4286 0.2474-0.0000 ( 2820 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.2736 0.2736 1.5955 1.5955 1.7112 1.7112 2.3274 2.3274 2.7977 2.7977 k = 0.4464 0.2577-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3008 0.3008 1.5897 1.5897 1.6853 1.6853 2.3062 2.3062 2.8219 2.8219 k = 0.4643 0.2681-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3215 0.3215 1.5829 1.5829 1.6679 1.6679 2.2915 2.2915 2.8411 2.8411 k = 0.4821 0.2784-0.0000 ( 2820 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3344 0.3344 1.5771 1.5771 1.6585 1.6585 2.2829 2.2829 2.8536 2.8536 k = 0.5000 0.2887-0.0000 ( 2814 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3388 0.3388 1.5748 1.5748 1.6555 1.6555 2.2800 2.2800 2.8580 2.8580 k = 0.5000 0.2887-0.0000 ( 2814 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3388 0.3388 1.5748 1.5748 1.6555 1.6555 2.2800 2.2800 2.8580 2.8580 k = 0.4896 0.3067-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3400 0.3400 1.5752 1.5752 1.6556 1.6556 2.2760 2.2760 2.8589 2.8589 k = 0.4792 0.3248-0.0000 ( 2826 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3438 0.3438 1.5765 1.5765 1.6560 1.6560 2.2641 2.2641 2.8617 2.8617 k = 0.4688 0.3428-0.0000 ( 2826 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3500 0.3500 1.5787 1.5787 1.6566 1.6566 2.2446 2.2446 2.8663 2.8663 k = 0.4583 0.3608-0.0000 ( 2826 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3586 0.3586 1.5817 1.5817 1.6574 1.6574 2.2182 2.2182 2.8728 2.8728 k = 0.4479 0.3789-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3693 0.3693 1.5855 1.5855 1.6585 1.6585 2.1856 2.1856 2.8811 2.8811 k = 0.4375 0.3969-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3820 0.3820 1.5903 1.5903 1.6600 1.6600 2.1477 2.1477 2.8912 2.8912 k = 0.4271 0.4150-0.0000 ( 2830 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3965 0.3965 1.5958 1.5958 1.6618 1.6618 2.1054 2.1054 2.9032 2.9032 k = 0.4167 0.4330-0.0000 ( 2830 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.4123 0.4123 1.6023 1.6023 1.6641 1.6641 2.0598 2.0598 2.9170 2.9170 k = 0.4062 0.4511-0.0000 ( 2826 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.4291 0.4291 1.6096 1.6096 1.6669 1.6669 2.0121 2.0121 2.9325 2.9325 k = 0.3958 0.4691-0.0000 ( 2826 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.4463 0.4463 1.6178 1.6178 1.6704 1.6704 1.9633 1.9633 2.9499 2.9499 k = 0.3854 0.4871-0.0000 ( 2820 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.4634 0.4634 1.6268 1.6268 1.6746 1.6746 1.9147 1.9147 2.9690 2.9690 k = 0.3750 0.5052-0.0000 ( 2816 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.4795 0.4795 1.6366 1.6366 1.6799 1.6799 1.8675 1.8675 2.9899 2.9899 k = 0.3646 0.5232-0.0000 ( 2818 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.4937 0.4937 1.6471 1.6471 1.6863 1.6863 1.8231 1.8231 3.0125 3.0125 k = 0.3542 0.5413-0.0000 ( 2822 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5051 0.5051 1.6579 1.6579 1.6938 1.6938 1.7832 1.7832 3.0368 3.0368 k = 0.3438 0.5593-0.0000 ( 2820 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5127 0.5127 1.6685 1.6685 1.7014 1.7014 1.7512 1.7512 3.0627 3.0627 k = 0.3333 0.5774-0.0000 ( 2808 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5155 0.5155 1.6746 1.6746 1.7041 1.7041 1.7376 1.7376 3.0886 3.0886 k = 0.3333 0.5774-0.0000 ( 2808 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5155 0.5155 1.6746 1.6746 1.7041 1.7041 1.7376 1.7376 3.0886 3.0886 k = 0.3229 0.5593-0.0000 ( 2823 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5125 0.5125 1.6659 1.6659 1.7088 1.7088 1.7469 1.7469 3.0613 3.0613 k = 0.3125 0.5413-0.0000 ( 2823 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5032 0.5032 1.6499 1.6499 1.7215 1.7215 1.7664 1.7664 3.0311 3.0311 k = 0.3021 0.5232-0.0000 ( 2817 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.4873 0.4873 1.6359 1.6359 1.7374 1.7374 1.7923 1.7923 2.9998 2.9998 k = 0.2917 0.5052-0.0000 ( 2829 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.4650 0.4650 1.6255 1.6255 1.7550 1.7550 1.8247 1.8247 2.9676 2.9677 k = 0.2812 0.4871-0.0000 ( 2829 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.4369 0.4369 1.6182 1.6182 1.7738 1.7738 1.8638 1.8638 2.9349 2.9349 k = 0.2708 0.4691-0.0000 ( 2833 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.4036 0.4036 1.6134 1.6134 1.7937 1.7937 1.9099 1.9099 2.9017 2.9017 k = 0.2604 0.4511-0.0000 ( 2839 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3660 0.3660 1.6105 1.6105 1.8145 1.8145 1.9630 1.9630 2.8682 2.8682 k = 0.2500 0.4330-0.0000 ( 2835 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3251 0.3251 1.6089 1.6089 1.8362 1.8362 2.0229 2.0229 2.8348 2.8348 k = 0.2396 0.4150-0.0000 ( 2839 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.2818 0.2818 1.6081 1.6081 1.8586 1.8586 2.0889 2.0889 2.8017 2.8017 k = 0.2292 0.3969-0.0000 ( 2833 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.2368 0.2368 1.6078 1.6078 1.8819 1.8819 2.1606 2.1606 2.7693 2.7693 k = 0.2188 0.3789-0.0000 ( 2833 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.1909 0.1909 1.6078 1.6078 1.9058 1.9058 2.2371 2.2371 2.7379 2.7379 k = 0.2083 0.3608-0.0000 ( 2837 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4370 -17.4370 -14.9525 -14.9525 0.1447 0.1447 1.6080 1.6080 1.9303 1.9303 2.3172 2.3172 2.7086 2.7086 k = 0.1979 0.3428-0.0000 ( 2837 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4370 -17.4370 -14.9525 -14.9525 0.0988 0.0988 1.6084 1.6084 1.9553 1.9553 2.3985 2.3985 2.6833 2.6833 k = 0.1875 0.3248-0.0000 ( 2847 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4370 -17.4370 -14.9525 -14.9525 0.0534 0.0534 1.6087 1.6087 1.9808 1.9808 2.4746 2.4746 2.6683 2.6683 k = 0.1771 0.3067-0.0000 ( 2837 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 0.0092 0.0092 1.6092 1.6092 2.0066 2.0066 2.5254 2.5254 2.6831 2.6831 k = 0.1667 0.2887-0.0000 ( 2837 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 -0.0337 -0.0337 1.6096 1.6096 2.0325 2.0325 2.5331 2.5331 2.7454 2.7454 k = 0.1562 0.2706-0.0000 ( 2837 PWs) bands (ev): -35.9189 -35.9189 -18.2649 -18.2649 -17.4369 -17.4369 -14.9525 -14.9525 -0.0750 -0.0750 1.6100 1.6100 2.0585 2.0585 2.5186 2.5186 2.8340 2.8340 k = 0.1458 0.2526-0.0000 ( 2841 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1145 -0.1145 1.6103 1.6103 2.0843 2.0843 2.4979 2.4979 2.9324 2.9324 k = 0.1354 0.2345-0.0000 ( 2841 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1518 -0.1518 1.6107 1.6107 2.1099 2.1099 2.4758 2.4758 3.0355 3.0355 k = 0.1250 0.2165-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.1870 -0.1870 1.6110 1.6110 2.1349 2.1349 2.4540 2.4540 3.1410 3.1410 k = 0.1146 0.1985-0.0000 ( 2847 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4368 -17.4368 -14.9525 -14.9525 -0.2198 -0.2198 1.6113 1.6113 2.1591 2.1591 2.4331 2.4331 3.2477 3.2477 k = 0.1042 0.1804-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4367 -17.4367 -14.9525 -14.9525 -0.2501 -0.2501 1.6115 1.6115 2.1825 2.1825 2.4135 2.4135 3.3546 3.3546 k = 0.0938 0.1624-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2648 -18.2648 -17.4367 -17.4367 -14.9525 -14.9525 -0.2777 -0.2777 1.6118 1.6118 2.2045 2.2045 2.3955 2.3955 3.4604 3.4604 k = 0.0833 0.1443-0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3027 -0.3027 1.6120 1.6120 2.2251 2.2251 2.3792 2.3792 3.5639 3.5639 k = 0.0729 0.1263-0.0000 ( 2861 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3250 -0.3250 1.6121 1.6121 2.2439 2.2439 2.3647 2.3647 3.6633 3.6633 k = 0.0625 0.1083-0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4367 -17.4367 -14.9525 -14.9525 -0.3444 -0.3444 1.6123 1.6123 2.2607 2.2607 2.3523 2.3523 3.7566 3.7566 k = 0.0521 0.0902-0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3608 -0.3608 1.6124 1.6124 2.2749 2.2749 2.3421 2.3421 3.8409 3.8409 k = 0.0417 0.0722-0.0000 ( 2849 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3744 -0.3744 1.6125 1.6125 2.2863 2.2863 2.3343 2.3343 3.9125 3.9125 k = 0.0312 0.0541-0.0000 ( 2849 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3850 -0.3850 1.6126 1.6126 2.2942 2.2942 2.3293 2.3293 3.9678 3.9678 k = 0.0208 0.0361-0.0000 ( 2843 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3926 -0.3926 1.6126 1.6126 2.2985 2.2985 2.3272 2.3272 4.0047 4.0047 k = 0.0104 0.0180-0.0000 ( 2847 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3971 -0.3971 1.6126 1.6126 2.3000 2.3000 2.3271 2.3271 4.0248 4.0248 k = 0.0000 0.0000 0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3986 -0.3986 1.6127 1.6127 2.3003 2.3003 2.3272 2.3272 4.0310 4.0310 k = 0.0000 0.0000 0.0000 ( 2853 PWs) bands (ev): -35.9189 -35.9189 -18.2647 -18.2647 -17.4366 -17.4366 -14.9525 -14.9525 -0.3986 -0.3986 1.6127 1.6127 2.3003 2.3003 2.3272 2.3272 4.0310 4.0310 k = 0.0000 0.0000 0.0211 ( 2841 PWs) bands (ev): -35.9183 -35.9183 -18.2643 -18.2643 -17.4361 -17.4361 -14.9570 -14.9570 -0.3967 -0.3967 1.6196 1.6196 2.3017 2.3017 2.3286 2.3286 4.0308 4.0308 k = 0.0000 0.0000 0.0423 ( 2841 PWs) bands (ev): -35.9164 -35.9164 -18.2631 -18.2631 -17.4344 -17.4344 -14.9703 -14.9703 -0.3909 -0.3909 1.6404 1.6404 2.3057 2.3057 2.3326 2.3326 4.0303 4.0303 k = 0.0000 0.0000 0.0634 ( 2841 PWs) bands (ev): -35.9133 -35.9133 -18.2612 -18.2612 -17.4317 -17.4317 -14.9925 -14.9925 -0.3814 -0.3814 1.6751 1.6751 2.3125 2.3125 2.3394 2.3394 4.0293 4.0293 k = 0.0000 0.0000 0.0846 ( 2841 PWs) bands (ev): -35.9091 -35.9091 -18.2585 -18.2585 -17.4279 -17.4279 -15.0233 -15.0233 -0.3681 -0.3681 1.7235 1.7235 2.3219 2.3219 2.3489 2.3489 4.0279 4.0279 k = 0.0000 0.0000 0.1057 ( 2841 PWs) bands (ev): -35.9036 -35.9036 -18.2552 -18.2552 -17.4230 -17.4230 -15.0625 -15.0625 -0.3513 -0.3513 1.7855 1.7855 2.3340 2.3340 2.3611 2.3611 4.0258 4.0258 k = 0.0000 0.0000 0.1268 ( 2841 PWs) bands (ev): -35.8969 -35.8969 -18.2511 -18.2511 -17.4170 -17.4170 -15.1099 -15.1099 -0.3309 -0.3309 1.8609 1.8609 2.3488 2.3488 2.3759 2.3759 4.0230 4.0230 k = 0.0000 0.0000 0.1480 ( 2841 PWs) bands (ev): -35.8890 -35.8890 -18.2463 -18.2463 -17.4100 -17.4100 -15.1651 -15.1651 -0.3072 -0.3072 1.9496 1.9496 2.3663 2.3663 2.3935 2.3935 4.0193 4.0193 k = 0.0000 0.0000 0.1691 ( 2841 PWs) bands (ev): -35.8799 -35.8799 -18.2409 -18.2409 -17.4020 -17.4020 -15.2277 -15.2277 -0.2802 -0.2802 2.0512 2.0512 2.3865 2.3865 2.4137 2.4137 4.0144 4.0144 k = 0.0000 0.0000 0.1902 ( 2841 PWs) bands (ev): -35.8697 -35.8697 -18.2349 -18.2349 -17.3929 -17.3929 -15.2974 -15.2974 -0.2501 -0.2501 2.1655 2.1655 2.4093 2.4093 2.4367 2.4367 4.0082 4.0082 k = 0.0000 0.0000 0.2114 ( 2829 PWs) bands (ev): -35.8583 -35.8583 -18.2284 -18.2284 -17.3828 -17.3828 -15.3737 -15.3737 -0.2169 -0.2169 2.2920 2.2920 2.4348 2.4348 2.4623 2.4623 4.0003 4.0003 k = 0.0000 0.0000 0.2325 ( 2829 PWs) bands (ev): -35.8458 -35.8458 -18.2214 -18.2214 -17.3717 -17.3717 -15.4561 -15.4561 -0.1808 -0.1808 2.4303 2.4303 2.4630 2.4630 2.4905 2.4905 3.9904 3.9904 k = 0.0000 0.0000 0.2537 ( 2830 PWs) bands (ev): -35.8322 -35.8322 -18.2140 -18.2140 -17.3596 -17.3596 -15.5441 -15.5441 -0.1419 -0.1419 2.4938 2.4938 2.5215 2.5215 2.5801 2.5801 3.9781 3.9781 k = 0.0000 0.0000 0.2748 ( 2824 PWs) bands (ev): -35.8176 -35.8176 -18.2063 -18.2063 -17.3466 -17.3466 -15.6372 -15.6372 -0.1001 -0.1001 2.5272 2.5272 2.5550 2.5550 2.7406 2.7406 3.9633 3.9633 k = 0.0000 0.0000 0.2959 ( 2830 PWs) bands (ev): -35.8019 -35.8019 -18.1985 -18.1985 -17.3327 -17.3327 -15.7349 -15.7349 -0.0555 -0.0555 2.5633 2.5633 2.5912 2.5912 2.9113 2.9113 3.9454 3.9454 k = 0.0000 0.0000 0.3171 ( 2830 PWs) bands (ev): -35.7851 -35.7851 -18.1906 -18.1906 -17.3179 -17.3179 -15.8365 -15.8365 -0.0082 -0.0082 2.6019 2.6019 2.6300 2.6300 3.0916 3.0916 3.9242 3.9242 k = 0.0000 0.0000 0.3382 ( 2842 PWs) bands (ev): -35.7674 -35.7674 -18.1828 -18.1828 -17.3022 -17.3022 -15.9414 -15.9414 0.0418 0.0418 2.6432 2.6432 2.6714 2.6714 3.2803 3.2803 3.8997 3.8997 k = 0.0000 0.0000 0.3594 ( 2842 PWs) bands (ev): -35.7487 -35.7487 -18.1753 -18.1753 -17.2857 -17.2857 -16.0491 -16.0491 0.0945 0.0945 2.6870 2.6870 2.7154 2.7154 3.4755 3.4755 3.8728 3.8728 k = 0.0000 0.0000 0.3805 ( 2842 PWs) bands (ev): -35.7291 -35.7291 -18.1684 -18.1684 -17.2684 -17.2684 -16.1588 -16.1588 0.1499 0.1499 2.7333 2.7333 2.7620 2.7620 3.6674 3.6674 3.8523 3.8523 k = 0.0000 0.0000 0.4016 ( 2848 PWs) bands (ev): -35.7087 -35.7087 -18.1623 -18.1623 -17.2504 -17.2504 -16.2700 -16.2700 0.2080 0.2080 2.7822 2.7822 2.8111 2.8111 3.7581 3.7581 3.9188 3.9188 k = 0.0000 0.0000 0.4228 ( 2848 PWs) bands (ev): -35.6873 -35.6873 -18.1575 -18.1575 -17.2316 -17.2316 -16.3817 -16.3817 0.2688 0.2688 2.8336 2.8336 2.8627 2.8627 3.7287 3.7287 3.8704 3.8704 k = 0.0000 0.0000 0.4439 ( 2848 PWs) bands (ev): -35.6652 -35.6652 -18.1543 -18.1543 -17.2121 -17.2121 -16.4932 -16.4932 0.3323 0.3323 2.8874 2.8874 2.9169 2.9169 3.6804 3.6804 3.8159 3.8159 k = 0.0000 0.0000 0.4650 ( 2854 PWs) bands (ev): -35.6424 -35.6424 -18.1534 -18.1534 -17.1920 -17.1920 -16.6036 -16.6036 0.3986 0.3986 2.9438 2.9438 2.9735 2.9735 3.6239 3.6239 3.7551 3.7551 k = 0.0000 0.0000 0.4862 ( 2854 PWs) bands (ev): -35.6188 -35.6188 -18.1554 -18.1554 -17.1713 -17.1713 -16.7117 -16.7117 0.4675 0.4675 3.0025 3.0025 3.0325 3.0325 3.5606 3.5606 3.6880 3.6880 k = 0.0000 0.0000 0.5073 ( 2854 PWs) bands (ev): -35.5946 -35.5946 -18.1613 -18.1613 -17.1500 -17.1500 -16.8164 -16.8164 0.5392 0.5392 3.0636 3.0636 3.0940 3.0940 3.4911 3.4911 3.6148 3.6148 k = 0.0000 0.0000 0.5285 ( 2866 PWs) bands (ev): -35.5698 -35.5698 -18.1721 -18.1721 -17.1283 -17.1283 -16.9163 -16.9163 0.6136 0.6136 3.1269 3.1269 3.1578 3.1578 3.4159 3.4159 3.5358 3.5358 k = 0.0000 0.0000 0.5496 ( 2866 PWs) bands (ev): -35.5444 -35.5444 -18.1891 -18.1891 -17.1061 -17.1061 -17.0099 -17.0099 0.6907 0.6907 3.1924 3.1924 3.2239 3.2239 3.3352 3.3352 3.4515 3.4515 k = 0.0000 0.0000 0.5707 ( 2878 PWs) bands (ev): -35.5186 -35.5186 -18.2136 -18.2136 -17.0954 -17.0954 -17.0835 -17.0835 0.7706 0.7706 3.2497 3.2497 3.2592 3.2592 3.2924 3.2924 3.3632 3.3632 k = 0.0000 0.0000 0.5919 ( 2884 PWs) bands (ev): -35.4923 -35.4923 -18.2468 -18.2468 -17.1714 -17.1714 -17.0605 -17.0605 0.8532 0.8532 3.1598 3.1598 3.2636 3.2636 3.3349 3.3349 3.3631 3.3631 k = 0.0000 0.0000 0.6130 ( 2884 PWs) bands (ev): -35.4656 -35.4656 -18.2899 -18.2899 -17.2367 -17.2367 -17.0373 -17.0373 0.9386 0.9386 3.0661 3.0661 3.1680 3.1680 3.4051 3.4051 3.4359 3.4359 k = 0.0000 0.0000 0.6342 ( 2896 PWs) bands (ev): -35.4387 -35.4387 -18.3431 -18.3431 -17.2905 -17.2905 -17.0138 -17.0138 1.0267 1.0267 2.9693 2.9693 3.0673 3.0673 3.4793 3.4793 3.5109 3.5109 k = 0.0000 0.0000 0.6553 ( 2896 PWs) bands (ev): -35.4115 -35.4115 -18.4062 -18.4062 -17.3330 -17.3330 -16.9902 -16.9902 1.1176 1.1176 2.8700 2.8700 2.9638 2.9638 3.5557 3.5557 3.5880 3.5880 k = 0.0000 0.0000 0.6764 ( 2884 PWs) bands (ev): -35.3842 -35.3842 -18.4781 -18.4781 -17.3650 -17.3650 -16.9665 -16.9665 1.2112 1.2112 2.7689 2.7689 2.8584 2.8584 3.6342 3.6342 3.6671 3.6671 k = 0.0000 0.0000 0.6976 ( 2884 PWs) bands (ev): -35.3567 -35.3567 -18.5576 -18.5576 -17.3876 -17.3876 -16.9427 -16.9427 1.3075 1.3075 2.6664 2.6664 2.7517 2.7517 3.7146 3.7146 3.7480 3.7480 k = 0.0000 0.0000 0.7187 ( 2872 PWs) bands (ev): -35.3293 -35.3293 -18.6428 -18.6428 -17.4024 -17.4024 -16.9189 -16.9189 1.4066 1.4066 2.5633 2.5633 2.6444 2.6444 3.7968 3.7968 3.8308 3.8308 k = 0.0000 0.0000 0.7398 ( 2878 PWs) bands (ev): -35.3018 -35.3018 -18.7322 -18.7322 -17.4107 -17.4107 -16.8952 -16.8952 1.5084 1.5084 2.4601 2.4601 2.5370 2.5370 3.8807 3.8807 3.9153 3.9153 k = 0.0000 0.0000 0.7610 ( 2878 PWs) bands (ev): -35.2746 -35.2746 -18.8244 -18.8244 -17.4140 -17.4140 -16.8717 -16.8717 1.6129 1.6129 2.3573 2.3573 2.4301 2.4301 3.9662 3.9662 4.0014 4.0014 k = 0.0000 0.0000 0.7821 ( 2866 PWs) bands (ev): -35.2475 -35.2475 -18.9180 -18.9180 -17.4132 -17.4132 -16.8483 -16.8483 1.7199 1.7199 2.2556 2.2556 2.3243 2.3243 4.0531 4.0531 4.0890 4.0890 k = 0.0000 0.0000 0.8033 ( 2890 PWs) bands (ev): -35.2207 -35.2207 -19.0120 -19.0120 -17.4092 -17.4092 -16.8252 -16.8252 1.8293 1.8293 2.1556 2.1556 2.2199 2.2199 4.1413 4.1413 4.1780 4.1780 k = 0.0000 0.0000 0.8244 ( 2884 PWs) bands (ev): -35.1942 -35.1942 -19.1057 -19.1057 -17.4029 -17.4029 -16.8025 -16.8025 1.9387 1.9387 2.0601 2.0601 2.1174 2.1174 4.2307 4.2307 4.2681 4.2681 k = 0.0000 0.0000 0.8455 ( 2884 PWs) bands (ev): -35.1682 -35.1682 -19.1981 -19.1981 -17.3947 -17.3947 -16.7802 -16.7802 1.9524 1.9524 2.0171 2.0171 2.0652 2.0652 4.3211 4.3211 4.3592 4.3592 k = 0.0000 0.0000 0.8667 ( 2872 PWs) bands (ev): -35.1427 -35.1427 -19.2889 -19.2889 -17.3851 -17.3851 -16.7584 -16.7584 1.8619 1.8619 1.9196 1.9196 2.1796 2.1796 4.4122 4.4122 4.4512 4.4512 k = 0.0000 0.0000 0.8878 ( 2872 PWs) bands (ev): -35.1179 -35.1179 -19.3774 -19.3774 -17.3746 -17.3746 -16.7371 -16.7371 1.7712 1.7712 1.8250 1.8250 2.2996 2.2996 4.5038 4.5038 4.5437 4.5437 k = 0.0000 0.0000 0.9090 ( 2866 PWs) bands (ev): -35.0937 -35.0937 -19.4632 -19.4632 -17.3633 -17.3633 -16.7164 -16.7164 1.6833 1.6833 1.7337 1.7337 2.4227 2.4227 4.5957 4.5957 4.6366 4.6366 k = 0.0000 0.0000 0.9301 ( 2860 PWs) bands (ev): -35.0702 -35.0702 -19.5460 -19.5460 -17.3517 -17.3517 -16.6964 -16.6964 1.5986 1.5986 1.6459 1.6459 2.5486 2.5486 4.6877 4.6877 4.7295 4.7295 k = 0.0000 0.0000 0.9512 ( 2866 PWs) bands (ev): -35.0476 -35.0476 -19.6254 -19.6254 -17.3399 -17.3399 -16.6772 -16.6772 1.5175 1.5175 1.5619 1.5619 2.6770 2.6770 4.7792 4.7792 4.8221 4.8221 k = 0.0000 0.0000 0.9724 ( 2866 PWs) bands (ev): -35.0259 -35.0259 -19.7012 -19.7012 -17.3281 -17.3281 -16.6588 -16.6588 1.4403 1.4403 1.4820 1.4820 2.8080 2.8080 4.8701 4.8701 4.9141 4.9141 k = 0.0000 0.0000 0.9935 ( 2854 PWs) bands (ev): -35.0052 -35.0052 -19.7732 -19.7732 -17.3164 -17.3164 -16.6412 -16.6412 1.3671 1.3671 1.4064 1.4064 2.9415 2.9415 4.9599 4.9599 5.0050 5.0050 k = 0.0000 0.0000 1.0146 ( 2854 PWs) bands (ev): -34.9856 -34.9856 -19.8410 -19.8410 -17.3050 -17.3050 -16.6245 -16.6245 1.2982 1.2982 1.3351 1.3351 3.0774 3.0774 5.0481 5.0481 5.0944 5.0944 k = 0.0000 0.0000 1.0358 ( 2854 PWs) bands (ev): -34.9671 -34.9671 -19.9045 -19.9045 -17.2941 -17.2941 -16.6089 -16.6089 1.2338 1.2338 1.2685 1.2685 3.2156 3.2156 5.1341 5.1341 5.1818 5.1818 k = 0.0000 0.0000 1.0569 ( 2854 PWs) bands (ev): -34.9498 -34.9498 -19.9636 -19.9636 -17.2837 -17.2837 -16.5942 -16.5942 1.1740 1.1740 1.2067 1.2067 3.3560 3.3560 5.2175 5.2175 5.2665 5.2665 k = 0.0000 0.0000 1.0781 ( 2830 PWs) bands (ev): -34.9338 -34.9338 -20.0180 -20.0180 -17.2739 -17.2739 -16.5807 -16.5807 1.1189 1.1189 1.1498 1.1498 3.4985 3.4985 5.2976 5.2976 5.3479 5.3479 k = 0.0000 0.0000 1.0992 ( 2830 PWs) bands (ev): -34.9191 -34.9191 -20.0677 -20.0677 -17.2648 -17.2648 -16.5683 -16.5683 1.0687 1.0687 1.0979 1.0979 3.6429 3.6429 5.3737 5.3737 5.4253 5.4253 k = 0.0000 0.0000 1.1203 ( 2836 PWs) bands (ev): -34.9058 -34.9058 -20.1124 -20.1124 -17.2564 -17.2564 -16.5571 -16.5571 1.0235 1.0235 1.0512 1.0512 3.7889 3.7889 5.4449 5.4449 5.4979 5.4979 k = 0.0000 0.0000 1.1415 ( 2824 PWs) bands (ev): -34.8939 -34.8939 -20.1522 -20.1522 -17.2489 -17.2489 -16.5471 -16.5471 0.9833 0.9833 1.0097 1.0097 3.9361 3.9361 5.5106 5.5106 5.5650 5.5650 k = 0.0000 0.0000 1.1626 ( 2842 PWs) bands (ev): -34.8836 -34.8836 -20.1868 -20.1868 -17.2423 -17.2423 -16.5383 -16.5383 0.9484 0.9484 0.9736 0.9736 4.0841 4.0841 5.5699 5.5699 5.6255 5.6255 k = 0.0000 0.0000 1.1837 ( 2830 PWs) bands (ev): -34.8747 -34.8747 -20.2163 -20.2163 -17.2367 -17.2367 -16.5309 -16.5309 0.9187 0.9187 0.9430 0.9430 4.2318 4.2318 5.6219 5.6219 5.6786 5.6786 k = 0.0000 0.0000 1.2049 ( 2830 PWs) bands (ev): -34.8674 -34.8674 -20.2405 -20.2405 -17.2320 -17.2320 -16.5247 -16.5247 0.8943 0.8943 0.9178 0.9178 4.3776 4.3776 5.6658 5.6658 5.7236 5.7236 k = 0.0000 0.0000 1.2260 ( 2830 PWs) bands (ev): -34.8617 -34.8617 -20.2594 -20.2594 -17.2283 -17.2283 -16.5199 -16.5199 0.8753 0.8753 0.8981 0.8981 4.5182 4.5182 5.6999 5.6999 5.7009 5.7009 k = 0.0000 0.0000 1.2472 ( 2830 PWs) bands (ev): -34.8576 -34.8576 -20.2729 -20.2729 -17.2257 -17.2257 -16.5165 -16.5165 0.8617 0.8617 0.8841 0.8841 4.6467 4.6467 5.5645 5.5645 5.7264 5.7264 k = 0.0000 0.0000 1.2683 ( 2818 PWs) bands (ev): -34.8552 -34.8552 -20.2810 -20.2810 -17.2241 -17.2241 -16.5144 -16.5144 0.8535 0.8535 0.8756 0.8756 4.7469 4.7469 5.4601 5.4601 5.7420 5.7420 k = 0.0000 0.0000 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8508 0.8508 0.8728 0.8728 4.7876 4.7876 5.4179 5.4179 5.7472 5.7472 k = 0.0000 0.0000 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8508 0.8508 0.8728 0.8728 4.7876 4.7876 5.4179 5.4179 5.7472 5.7472 k = 0.0179 0.0103 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8506 0.8506 0.8727 0.8727 4.7890 4.7890 5.4198 5.4198 5.7473 5.7473 k = 0.0357 0.0206 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8502 0.8502 0.8723 0.8723 4.7930 4.7930 5.4256 5.4256 5.7477 5.7477 k = 0.0536 0.0309 1.2894 ( 2826 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8495 0.8495 0.8716 0.8716 4.7998 4.7998 5.4352 5.4352 5.7483 5.7483 k = 0.0714 0.0412 1.2894 ( 2822 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5138 -16.5138 0.8486 0.8486 0.8707 0.8707 4.8092 4.8092 5.4485 5.4485 5.7490 5.7490 k = 0.0893 0.0515 1.2894 ( 2822 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5138 -16.5138 0.8473 0.8473 0.8697 0.8697 4.8211 4.8211 5.4656 5.4656 5.7496 5.7496 k = 0.1071 0.0619 1.2894 ( 2828 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8457 0.8457 0.8685 0.8685 4.8357 4.8357 5.4862 5.4862 5.7500 5.7500 k = 0.1250 0.0722 1.2894 ( 2832 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8438 0.8438 0.8672 0.8672 4.8527 4.8527 5.5104 5.5104 5.7502 5.7502 k = 0.1429 0.0825 1.2894 ( 2832 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8416 0.8416 0.8658 0.8658 4.8721 4.8721 5.5379 5.5379 5.7501 5.7501 k = 0.1607 0.0928 1.2894 ( 2844 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8391 0.8391 0.8644 0.8644 4.8937 4.8937 5.5686 5.5686 5.7497 5.7497 k = 0.1786 0.1031 1.2894 ( 2844 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8364 0.8364 0.8630 0.8630 4.9174 4.9174 5.6023 5.6023 5.7492 5.7493 k = 0.1964 0.1134 1.2894 ( 2852 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8334 0.8334 0.8616 0.8616 4.9431 4.9431 5.6388 5.6388 5.7488 5.7488 k = 0.2143 0.1237 1.2894 ( 2856 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8302 0.8302 0.8603 0.8603 4.9704 4.9704 5.6778 5.6778 5.7485 5.7485 k = 0.2321 0.1340 1.2894 ( 2864 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8269 0.8269 0.8589 0.8589 4.9993 4.9993 5.7188 5.7188 5.7489 5.7489 k = 0.2500 0.1443 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8235 0.8235 0.8577 0.8577 5.0293 5.0293 5.7475 5.7475 5.7640 5.7640 k = 0.2679 0.1546 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8201 0.8201 0.8565 0.8565 5.0601 5.0601 5.7499 5.7499 5.8080 5.8080 k = 0.2857 0.1650 1.2894 ( 2880 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8166 0.8166 0.8553 0.8553 5.0914 5.0914 5.7524 5.7524 5.8538 5.8538 k = 0.3036 0.1753 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8133 0.8133 0.8542 0.8542 5.1226 5.1226 5.7562 5.7562 5.8968 5.8968 k = 0.3214 0.1856 1.2894 ( 2870 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8100 0.8100 0.8532 0.8532 5.1532 5.1532 5.7613 5.7613 5.9068 5.9068 k = 0.3393 0.1959 1.2894 ( 2866 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8070 0.8070 0.8523 0.8523 5.1827 5.1827 5.7679 5.7679 5.9159 5.9159 k = 0.3571 0.2062 1.2894 ( 2874 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8041 0.8041 0.8514 0.8514 5.2105 5.2105 5.7762 5.7762 5.9246 5.9246 k = 0.3750 0.2165 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8015 0.8015 0.8506 0.8506 5.2361 5.2361 5.7859 5.7859 5.9326 5.9326 k = 0.3929 0.2268 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7992 0.7992 0.8499 0.8499 5.2589 5.2589 5.7968 5.7968 5.9399 5.9399 k = 0.4107 0.2371 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7971 0.7971 0.8493 0.8493 5.2786 5.2786 5.8084 5.8084 5.9464 5.9464 k = 0.4286 0.2474 1.2894 ( 2870 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7954 0.7954 0.8489 0.8489 5.2948 5.2948 5.8199 5.8199 5.9520 5.9520 k = 0.4464 0.2577 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7941 0.7941 0.8485 0.8485 5.3075 5.3075 5.8303 5.8303 5.9565 5.9565 k = 0.4643 0.2681 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7931 0.7931 0.8482 0.8482 5.3166 5.3166 5.8387 5.8387 5.9598 5.9598 k = 0.4821 0.2784 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7925 0.7925 0.8480 0.8480 5.3220 5.3220 5.8442 5.8442 5.9619 5.9619 k = 0.5000 0.2887 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7923 0.7923 0.8480 0.8480 5.3238 5.3238 5.8461 5.8461 5.9626 5.9626 k = 0.5000 0.2887 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7923 0.7923 0.8480 0.8480 5.3238 5.3238 5.8461 5.8461 5.9626 5.9626 k = 0.4896 0.3067 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7924 0.7924 0.8478 0.8478 5.3252 5.3252 5.8456 5.8456 5.9617 5.9617 k = 0.4792 0.3248 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7927 0.7927 0.8473 0.8473 5.3293 5.3293 5.8441 5.8441 5.9589 5.9589 k = 0.4688 0.3428 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7931 0.7931 0.8464 0.8464 5.3362 5.3362 5.8416 5.8416 5.9543 5.9543 k = 0.4583 0.3608 1.2894 ( 2874 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7936 0.7936 0.8453 0.8453 5.3456 5.3456 5.8382 5.8382 5.9481 5.9481 k = 0.4479 0.3789 1.2894 ( 2874 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7943 0.7943 0.8438 0.8438 5.3576 5.3576 5.8338 5.8338 5.9405 5.9405 k = 0.4375 0.3969 1.2894 ( 2884 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7951 0.7951 0.8421 0.8421 5.3718 5.3718 5.8287 5.8287 5.9317 5.9317 k = 0.4271 0.4150 1.2894 ( 2878 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7961 0.7961 0.8402 0.8402 5.3882 5.3882 5.8227 5.8227 5.9219 5.9219 k = 0.4167 0.4330 1.2894 ( 2878 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7971 0.7971 0.8382 0.8382 5.4064 5.4064 5.8162 5.8162 5.9114 5.9114 k = 0.4062 0.4511 1.2894 ( 2874 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7982 0.7982 0.8360 0.8360 5.4259 5.4259 5.8093 5.8093 5.9004 5.9004 k = 0.3958 0.4691 1.2894 ( 2870 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7994 0.7994 0.8338 0.8338 5.4463 5.4463 5.8022 5.8022 5.8891 5.8891 k = 0.3854 0.4871 1.2894 ( 2874 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8005 0.8005 0.8317 0.8317 5.4668 5.4668 5.7954 5.7954 5.8779 5.8779 k = 0.3750 0.5052 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8016 0.8016 0.8297 0.8297 5.4864 5.4864 5.7893 5.7893 5.8669 5.8669 k = 0.3646 0.5232 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8026 0.8026 0.8280 0.8280 5.5040 5.5040 5.7846 5.7846 5.8567 5.8567 k = 0.3542 0.5413 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8034 0.8034 0.8267 0.8267 5.5181 5.5181 5.7818 5.7818 5.8478 5.8478 k = 0.3438 0.5593 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8039 0.8039 0.8258 0.8258 5.5273 5.5273 5.7810 5.7810 5.8412 5.8412 k = 0.3333 0.5774 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8040 0.8040 0.8255 0.8255 5.5305 5.5305 5.7812 5.7812 5.8386 5.8386 k = 0.3333 0.5774 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8040 0.8040 0.8255 0.8255 5.5305 5.5305 5.7812 5.7812 5.8386 5.8386 k = 0.3229 0.5593 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8039 0.8039 0.8258 0.8258 5.5273 5.5273 5.7804 5.7804 5.8417 5.8417 k = 0.3125 0.5413 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8035 0.8035 0.8266 0.8266 5.5181 5.5181 5.7773 5.7773 5.8509 5.8509 k = 0.3021 0.5232 1.2894 ( 2858 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8031 0.8031 0.8278 0.8278 5.5037 5.5037 5.7725 5.7725 5.8643 5.8643 k = 0.2917 0.5052 1.2894 ( 2860 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8027 0.8027 0.8293 0.8293 5.4849 5.4849 5.7671 5.7671 5.8793 5.8793 k = 0.2812 0.4871 1.2894 ( 2864 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8024 0.8024 0.8310 0.8310 5.4624 5.4624 5.7615 5.7615 5.8942 5.8942 k = 0.2708 0.4691 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8024 0.8024 0.8328 0.8328 5.4369 5.4369 5.7563 5.7563 5.9075 5.9075 k = 0.2604 0.4511 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8026 0.8026 0.8347 0.8347 5.4089 5.4089 5.7517 5.7517 5.9183 5.9183 k = 0.2500 0.4330 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8031 0.8031 0.8367 0.8367 5.3787 5.3787 5.7477 5.7477 5.9261 5.9261 k = 0.2396 0.4150 1.2894 ( 2876 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8040 0.8040 0.8387 0.8387 5.3469 5.3469 5.7443 5.7443 5.9306 5.9306 k = 0.2292 0.3969 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8051 0.8051 0.8408 0.8408 5.3136 5.3136 5.7417 5.7417 5.9320 5.9320 k = 0.2188 0.3789 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8066 0.8066 0.8428 0.8428 5.2793 5.2793 5.7397 5.7397 5.9304 5.9304 k = 0.2083 0.3608 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8084 0.8084 0.8448 0.8448 5.2443 5.2443 5.7384 5.7384 5.9263 5.9263 k = 0.1979 0.3428 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8105 0.8105 0.8468 0.8468 5.2089 5.2089 5.7377 5.7377 5.9202 5.9202 k = 0.1875 0.3248 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8129 0.8129 0.8487 0.8487 5.1734 5.1734 5.7376 5.7376 5.9124 5.9124 k = 0.1771 0.3067 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5139 -16.5139 0.8155 0.8155 0.8506 0.8506 5.1382 5.1382 5.7379 5.7379 5.9032 5.9032 k = 0.1667 0.2887 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8183 0.8183 0.8524 0.8524 5.1034 5.1034 5.7387 5.7387 5.8669 5.8669 k = 0.1562 0.2706 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8213 0.8213 0.8542 0.8542 5.0695 5.0695 5.7398 5.7398 5.8186 5.8186 k = 0.1458 0.2526 1.2894 ( 2868 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8243 0.8243 0.8559 0.8559 5.0366 5.0366 5.7408 5.7408 5.7721 5.7721 k = 0.1354 0.2345 1.2894 ( 2856 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8274 0.8274 0.8576 0.8576 5.0051 5.0051 5.7257 5.7257 5.7439 5.7439 k = 0.1250 0.2165 1.2894 ( 2844 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8305 0.8305 0.8593 0.8593 4.9750 4.9750 5.6837 5.6837 5.7449 5.7449 k = 0.1146 0.1985 1.2894 ( 2840 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8335 0.8335 0.8609 0.8609 4.9467 4.9467 5.6437 5.6437 5.7463 5.7464 k = 0.1042 0.1804 1.2894 ( 2840 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8364 0.8364 0.8625 0.8625 4.9203 4.9203 5.6063 5.6063 5.7477 5.7477 k = 0.0938 0.1624 1.2894 ( 2840 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8391 0.8391 0.8641 0.8641 4.8960 4.8960 5.5718 5.5718 5.7488 5.7488 k = 0.0833 0.1443 1.2894 ( 2840 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8415 0.8415 0.8656 0.8656 4.8738 4.8738 5.5404 5.5404 5.7496 5.7497 k = 0.0729 0.1263 1.2894 ( 2836 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8437 0.8437 0.8670 0.8670 4.8540 4.8540 5.5123 5.5123 5.7500 5.7500 k = 0.0625 0.1083 1.2894 ( 2820 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2236 -17.2236 -16.5138 -16.5138 0.8456 0.8456 0.8684 0.8684 4.8367 4.8367 5.4877 5.4877 5.7500 5.7500 k = 0.0521 0.0902 1.2894 ( 2820 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5138 -16.5138 0.8472 0.8472 0.8696 0.8696 4.8218 4.8218 5.4666 5.4666 5.7496 5.7496 k = 0.0417 0.0722 1.2894 ( 2828 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5138 -16.5138 0.8485 0.8485 0.8707 0.8707 4.8096 4.8096 5.4492 5.4492 5.7490 5.7490 k = 0.0312 0.0541 1.2894 ( 2828 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8495 0.8495 0.8716 0.8716 4.8000 4.8000 5.4356 5.4356 5.7483 5.7483 k = 0.0208 0.0361 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8502 0.8502 0.8723 0.8723 4.7931 4.7931 5.4258 5.4258 5.7477 5.7477 k = 0.0104 0.0180 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8506 0.8506 0.8727 0.8727 4.7890 4.7890 5.4199 5.4199 5.7473 5.7473 k = 0.0000 0.0000 1.2894 ( 2830 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2235 -17.2235 -16.5137 -16.5137 0.8508 0.8508 0.8728 0.8728 4.7876 4.7876 5.4179 5.4179 5.7472 5.7472 k = 0.5000 0.2887 1.2894 ( 2872 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.7923 0.7923 0.8480 0.8480 5.3238 5.3238 5.8461 5.8461 5.9626 5.9626 k = 0.5000 0.2887 1.2683 ( 2874 PWs) bands (ev): -34.8552 -34.8552 -20.2810 -20.2810 -17.2242 -17.2242 -16.5146 -16.5146 0.7949 0.7949 0.8507 0.8507 5.2995 5.2995 5.8362 5.8362 5.9582 5.9582 k = 0.5000 0.2887 1.2472 ( 2874 PWs) bands (ev): -34.8576 -34.8576 -20.2729 -20.2729 -17.2258 -17.2258 -16.5167 -16.5167 0.8025 0.8025 0.8589 0.8589 5.2326 5.2326 5.8109 5.8109 5.9453 5.9453 k = 0.5000 0.2887 1.2260 ( 2870 PWs) bands (ev): -34.8617 -34.8617 -20.2593 -20.2593 -17.2284 -17.2284 -16.5201 -16.5201 0.8151 0.8151 0.8726 0.8726 5.1359 5.1359 5.7759 5.7759 5.9246 5.9246 k = 0.5000 0.2887 1.2049 ( 2872 PWs) bands (ev): -34.8674 -34.8674 -20.2405 -20.2405 -17.2321 -17.2321 -16.5249 -16.5249 0.8327 0.8327 0.8916 0.8916 5.0208 5.0208 5.7330 5.7330 5.8962 5.8962 k = 0.5000 0.2887 1.1837 ( 2872 PWs) bands (ev): -34.8747 -34.8747 -20.2163 -20.2163 -17.2368 -17.2368 -16.5310 -16.5310 0.8553 0.8553 0.9161 0.9161 4.8951 4.8951 5.6825 5.6825 5.8606 5.8606 k = 0.5000 0.2887 1.1626 ( 2864 PWs) bands (ev): -34.8836 -34.8836 -20.1868 -20.1868 -17.2425 -17.2425 -16.5385 -16.5385 0.8827 0.8827 0.9459 0.9459 4.7634 4.7634 5.6247 5.6247 5.8183 5.8183 k = 0.5000 0.2887 1.1415 ( 2868 PWs) bands (ev): -34.8939 -34.8939 -20.1522 -20.1522 -17.2491 -17.2491 -16.5473 -16.5473 0.9148 0.9148 0.9809 0.9809 4.6285 4.6285 5.5601 5.5601 5.7698 5.7698 k = 0.5000 0.2887 1.1203 ( 2868 PWs) bands (ev): -34.9058 -34.9058 -20.1124 -20.1124 -17.2566 -17.2566 -16.5573 -16.5573 0.9515 0.9515 1.0210 1.0210 4.4922 4.4922 5.4893 5.4893 5.7156 5.7156 k = 0.5000 0.2887 1.0992 ( 2864 PWs) bands (ev): -34.9191 -34.9191 -20.0676 -20.0676 -17.2649 -17.2649 -16.5685 -16.5685 0.9926 0.9926 1.0662 1.0662 4.3556 4.3556 5.4130 5.4130 5.6565 5.6565 k = 0.5000 0.2887 1.0781 ( 2872 PWs) bands (ev): -34.9338 -34.9338 -20.0180 -20.0180 -17.2740 -17.2740 -16.5809 -16.5809 1.0379 1.0379 1.1163 1.1163 4.2193 4.2193 5.3321 5.3321 5.5928 5.5928 k = 0.5000 0.2887 1.0569 ( 2876 PWs) bands (ev): -34.9498 -34.9498 -19.9636 -19.9636 -17.2838 -17.2838 -16.5944 -16.5944 1.0873 1.0873 1.1712 1.1712 4.0839 4.0839 5.2474 5.2474 5.5253 5.5253 k = 0.5000 0.2887 1.0358 ( 2882 PWs) bands (ev): -34.9671 -34.9671 -19.9045 -19.9045 -17.2942 -17.2942 -16.6091 -16.6091 1.1404 1.1404 1.2308 1.2308 3.9499 3.9499 5.1595 5.1595 5.4543 5.4543 k = 0.5000 0.2887 1.0146 ( 2878 PWs) bands (ev): -34.9856 -34.9856 -19.8410 -19.8410 -17.3052 -17.3052 -16.6247 -16.6247 1.1970 1.1970 1.2948 1.2948 3.8173 3.8173 5.0690 5.0690 5.3806 5.3806 k = 0.5000 0.2887 0.9935 ( 2878 PWs) bands (ev): -35.0052 -35.0052 -19.7731 -19.7731 -17.3166 -17.3166 -16.6414 -16.6414 1.2567 1.2567 1.3631 1.3631 3.6866 3.6866 4.9767 4.9767 5.3045 5.3045 k = 0.5000 0.2887 0.9724 ( 2882 PWs) bands (ev): -35.0259 -35.0259 -19.7012 -19.7012 -17.3282 -17.3282 -16.6590 -16.6590 1.3192 1.3192 1.4354 1.4354 3.5578 3.5578 4.8829 4.8829 5.2264 5.2264 k = 0.5000 0.2887 0.9512 ( 2874 PWs) bands (ev): -35.0476 -35.0476 -19.6254 -19.6254 -17.3401 -17.3401 -16.6774 -16.6774 1.3839 1.3839 1.5116 1.5116 3.4310 3.4310 4.7882 4.7882 5.1469 5.1469 k = 0.5000 0.2887 0.9301 ( 2858 PWs) bands (ev): -35.0702 -35.0702 -19.5459 -19.5459 -17.3519 -17.3519 -16.6967 -16.6967 1.4504 1.4504 1.5914 1.5914 3.3064 3.3064 4.6930 4.6930 5.0663 5.0663 k = 0.5000 0.2887 0.9090 ( 2858 PWs) bands (ev): -35.0937 -35.0937 -19.4632 -19.4632 -17.3635 -17.3635 -16.7167 -16.7167 1.5180 1.5180 1.6744 1.6744 3.1841 3.1841 4.5976 4.5976 4.9849 4.9849 k = 0.5000 0.2887 0.8878 ( 2856 PWs) bands (ev): -35.1179 -35.1179 -19.3773 -19.3773 -17.3747 -17.3747 -16.7374 -16.7374 1.5861 1.5861 1.7604 1.7604 3.0641 3.0641 4.5024 4.5024 4.9030 4.9030 k = 0.5000 0.2887 0.8667 ( 2856 PWs) bands (ev): -35.1427 -35.1427 -19.2888 -19.2888 -17.3853 -17.3853 -16.7586 -16.7586 1.6540 1.6540 1.8489 1.8489 2.9465 2.9465 4.4076 4.4076 4.8210 4.8210 k = 0.5000 0.2887 0.8455 ( 2864 PWs) bands (ev): -35.1682 -35.1682 -19.1981 -19.1981 -17.3949 -17.3949 -16.7805 -16.7805 1.7207 1.7207 1.9396 1.9396 2.8313 2.8313 4.3135 4.3135 4.7390 4.7390 k = 0.5000 0.2887 0.8244 ( 2856 PWs) bands (ev): -35.1942 -35.1942 -19.1056 -19.1056 -17.4031 -17.4031 -16.8028 -16.8028 1.7855 1.7855 2.0321 2.0321 2.7187 2.7187 4.2203 4.2203 4.6574 4.6574 k = 0.5000 0.2887 0.8033 ( 2856 PWs) bands (ev): -35.2207 -35.2207 -19.0120 -19.0120 -17.4094 -17.4094 -16.8255 -16.8255 1.8473 1.8473 2.1257 2.1257 2.6088 2.6088 4.1283 4.1283 4.5764 4.5764 k = 0.5000 0.2887 0.7821 ( 2856 PWs) bands (ev): -35.2475 -35.2475 -18.9180 -18.9180 -17.4134 -17.4134 -16.8486 -16.8486 1.9050 1.9050 2.2198 2.2198 2.5018 2.5018 4.0375 4.0375 4.4961 4.4961 k = 0.5000 0.2887 0.7610 ( 2856 PWs) bands (ev): -35.2746 -35.2746 -18.8244 -18.8244 -17.4142 -17.4142 -16.8719 -16.8719 1.9577 1.9577 2.3112 2.3112 2.4002 2.4002 3.9481 3.9481 4.4167 4.4167 k = 0.5000 0.2887 0.7398 ( 2856 PWs) bands (ev): -35.3018 -35.3018 -18.7322 -18.7322 -17.4109 -17.4109 -16.8955 -16.8955 2.0043 2.0043 2.2897 2.2897 2.4141 2.4141 3.8603 3.8603 4.3384 4.3384 k = 0.5000 0.2887 0.7187 ( 2848 PWs) bands (ev): -35.3293 -35.3293 -18.6428 -18.6428 -17.4026 -17.4026 -16.9192 -16.9192 2.0432 2.0432 2.1930 2.1930 2.5054 2.5054 3.7742 3.7742 4.2612 4.2612 k = 0.5000 0.2887 0.6976 ( 2844 PWs) bands (ev): -35.3567 -35.3567 -18.5576 -18.5576 -17.3878 -17.3878 -16.9430 -16.9430 2.0648 2.0648 2.1075 2.1075 2.5965 2.5965 3.6898 3.6898 4.1855 4.1855 k = 0.5000 0.2887 0.6764 ( 2844 PWs) bands (ev): -35.3842 -35.3842 -18.4782 -18.4782 -17.3651 -17.3651 -16.9668 -16.9668 1.9950 1.9950 2.1080 2.1080 2.6853 2.6853 3.6074 3.6074 4.1111 4.1111 k = 0.5000 0.2887 0.6553 ( 2836 PWs) bands (ev): -35.4115 -35.4115 -18.4062 -18.4062 -17.3332 -17.3332 -16.9905 -16.9905 1.9047 1.9047 2.1236 2.1236 2.7709 2.7709 3.5268 3.5268 4.0384 4.0384 k = 0.5000 0.2887 0.6342 ( 2832 PWs) bands (ev): -35.4387 -35.4387 -18.3432 -18.3432 -17.2907 -17.2907 -17.0142 -17.0142 1.8158 1.8158 2.1329 2.1329 2.8524 2.8524 3.4484 3.4484 3.9673 3.9673 k = 0.5000 0.2887 0.6130 ( 2834 PWs) bands (ev): -35.4656 -35.4656 -18.2900 -18.2900 -17.2368 -17.2368 -17.0376 -17.0376 1.7291 1.7291 2.1354 2.1354 2.9291 2.9291 3.3720 3.3720 3.8979 3.8979 k = 0.5000 0.2887 0.5919 ( 2836 PWs) bands (ev): -35.4923 -35.4923 -18.2470 -18.2470 -17.1715 -17.1715 -17.0609 -17.0609 1.6449 1.6449 2.1313 2.1313 3.0004 3.0004 3.2977 3.2977 3.8304 3.8304 k = 0.5000 0.2887 0.5707 ( 2838 PWs) bands (ev): -35.5186 -35.5186 -18.2137 -18.2137 -17.0955 -17.0955 -17.0838 -17.0838 1.5633 1.5633 2.1214 2.1214 3.0656 3.0656 3.2257 3.2257 3.7647 3.7647 k = 0.5000 0.2887 0.5496 ( 2834 PWs) bands (ev): -35.5444 -35.5444 -18.1893 -18.1893 -17.1064 -17.1064 -17.0099 -17.0099 1.4842 1.4842 2.1065 2.1065 3.1242 3.1242 3.1561 3.1561 3.7011 3.7011 k = 0.5000 0.2887 0.5285 ( 2830 PWs) bands (ev): -35.5698 -35.5698 -18.1723 -18.1723 -17.1287 -17.1287 -16.9164 -16.9164 1.4077 1.4077 2.0873 2.0873 3.0882 3.0882 3.1765 3.1765 3.6394 3.6394 k = 0.5000 0.2887 0.5073 ( 2826 PWs) bands (ev): -35.5946 -35.5946 -18.1615 -18.1615 -17.1504 -17.1504 -16.8165 -16.8165 1.3337 1.3337 2.0647 2.0647 3.0230 3.0230 3.2215 3.2215 3.5799 3.5799 k = 0.5000 0.2887 0.4862 ( 2830 PWs) bands (ev): -35.6188 -35.6188 -18.1556 -18.1556 -17.1717 -17.1717 -16.7118 -16.7118 1.2623 1.2623 2.0393 2.0393 2.9601 2.9601 3.2598 3.2598 3.5225 3.5225 k = 0.5000 0.2887 0.4650 ( 2830 PWs) bands (ev): -35.6424 -35.6424 -18.1536 -18.1536 -17.1924 -17.1924 -16.6036 -16.6036 1.1934 1.1934 2.0119 2.0119 2.8995 2.8995 3.2916 3.2916 3.4672 3.4672 k = 0.5000 0.2887 0.4439 ( 2830 PWs) bands (ev): -35.6652 -35.6652 -18.1546 -18.1546 -17.2125 -17.2125 -16.4933 -16.4933 1.1270 1.1270 1.9830 1.9830 2.8412 2.8412 3.3170 3.3170 3.4143 3.4143 k = 0.5000 0.2887 0.4228 ( 2842 PWs) bands (ev): -35.6873 -35.6873 -18.1578 -18.1578 -17.2320 -17.2320 -16.3817 -16.3817 1.0631 1.0631 1.9532 1.9532 2.7851 2.7851 3.3362 3.3362 3.3641 3.3641 k = 0.5000 0.2887 0.4016 ( 2842 PWs) bands (ev): -35.7087 -35.7087 -18.1626 -18.1626 -17.2508 -17.2508 -16.2700 -16.2700 1.0016 1.0016 1.9229 1.9229 2.7313 2.7313 3.3142 3.3142 3.3520 3.3520 k = 0.5000 0.2887 0.3805 ( 2842 PWs) bands (ev): -35.7291 -35.7291 -18.1687 -18.1687 -17.2688 -17.2688 -16.1589 -16.1589 0.9426 0.9426 1.8926 1.8926 2.6796 2.6796 3.2684 3.2684 3.3607 3.3607 k = 0.5000 0.2887 0.3594 ( 2840 PWs) bands (ev): -35.7487 -35.7487 -18.1756 -18.1756 -17.2862 -17.2862 -16.0491 -16.0491 0.8859 0.8859 1.8626 1.8626 2.6298 2.6298 3.2246 3.2246 3.3620 3.3620 k = 0.5000 0.2887 0.3382 ( 2844 PWs) bands (ev): -35.7674 -35.7674 -18.1831 -18.1831 -17.3027 -17.3027 -15.9414 -15.9414 0.8316 0.8316 1.8331 1.8331 2.5817 2.5817 3.1832 3.1832 3.2986 3.2986 k = 0.5000 0.2887 0.3171 ( 2836 PWs) bands (ev): -35.7851 -35.7851 -18.1909 -18.1909 -17.3183 -17.3183 -15.8365 -15.8365 0.7796 0.7796 1.8045 1.8045 2.5346 2.5346 3.1279 3.1279 3.1448 3.1448 k = 0.5000 0.2887 0.2959 ( 2836 PWs) bands (ev): -35.8019 -35.8019 -18.1988 -18.1988 -17.3332 -17.3332 -15.7349 -15.7349 0.7300 0.7300 1.7770 1.7770 2.4874 2.4874 2.9604 2.9604 3.1077 3.1077 k = 0.5000 0.2887 0.2748 ( 2830 PWs) bands (ev): -35.8176 -35.8176 -18.2066 -18.2066 -17.3471 -17.3471 -15.6373 -15.6373 0.6826 0.6826 1.7507 1.7507 2.4382 2.4382 2.8061 2.8061 3.0735 3.0735 k = 0.5000 0.2887 0.2537 ( 2824 PWs) bands (ev): -35.8322 -35.8322 -18.2143 -18.2143 -17.3601 -17.3601 -15.5442 -15.5442 0.6377 0.6377 1.7259 1.7259 2.3826 2.3826 2.6712 2.6712 3.0418 3.0418 k = 0.5000 0.2887 0.2325 ( 2826 PWs) bands (ev): -35.8458 -35.8458 -18.2217 -18.2217 -17.3722 -17.3722 -15.4561 -15.4561 0.5951 0.5951 1.7026 1.7026 2.3143 2.3143 2.5628 2.5628 3.0126 3.0126 k = 0.5000 0.2887 0.2114 ( 2828 PWs) bands (ev): -35.8583 -35.8583 -18.2287 -18.2287 -17.3832 -17.3832 -15.3737 -15.3737 0.5550 0.5550 1.6810 1.6810 2.2298 2.2298 2.4849 2.4849 2.9859 2.9859 k = 0.5000 0.2887 0.1902 ( 2836 PWs) bands (ev): -35.8697 -35.8697 -18.2352 -18.2352 -17.3933 -17.3933 -15.2975 -15.2975 0.5176 0.5176 1.6612 1.6612 2.1358 2.1358 2.4313 2.4313 2.9617 2.9617 k = 0.5000 0.2887 0.1691 ( 2828 PWs) bands (ev): -35.8799 -35.8799 -18.2412 -18.2412 -17.4024 -17.4024 -15.2278 -15.2278 0.4829 0.4829 1.6433 1.6433 2.0420 2.0420 2.3926 2.3926 2.9400 2.9400 k = 0.5000 0.2887 0.1480 ( 2828 PWs) bands (ev): -35.8890 -35.8890 -18.2466 -18.2466 -17.4105 -17.4105 -15.1651 -15.1651 0.4513 0.4513 1.6274 1.6274 1.9546 1.9546 2.3630 2.3630 2.9208 2.9208 k = 0.5000 0.2887 0.1268 ( 2818 PWs) bands (ev): -35.8969 -35.8969 -18.2514 -18.2514 -17.4175 -17.4175 -15.1099 -15.1099 0.4229 0.4229 1.6135 1.6135 1.8767 1.8767 2.3394 2.3394 2.9042 2.9042 k = 0.5000 0.2887 0.1057 ( 2822 PWs) bands (ev): -35.9036 -35.9036 -18.2555 -18.2555 -17.4235 -17.4235 -15.0625 -15.0625 0.3982 0.3982 1.6017 1.6017 1.8098 1.8098 2.3205 2.3205 2.8901 2.8901 k = 0.5000 0.2887 0.0846 ( 2822 PWs) bands (ev): -35.9091 -35.9091 -18.2589 -18.2589 -17.4283 -17.4283 -15.0233 -15.0233 0.3773 0.3773 1.5919 1.5919 1.7545 1.7545 2.3056 2.3056 2.8785 2.8785 k = 0.5000 0.2887 0.0634 ( 2818 PWs) bands (ev): -35.9133 -35.9133 -18.2616 -18.2616 -17.4322 -17.4322 -14.9925 -14.9925 0.3607 0.3607 1.5844 1.5844 1.7113 1.7113 2.2943 2.2943 2.8696 2.8696 k = 0.5000 0.2887 0.0423 ( 2826 PWs) bands (ev): -35.9164 -35.9164 -18.2635 -18.2635 -17.4349 -17.4349 -14.9704 -14.9704 0.3486 0.3486 1.5790 1.5790 1.6804 1.6804 2.2863 2.2863 2.8632 2.8632 k = 0.5000 0.2887 0.0211 ( 2822 PWs) bands (ev): -35.9182 -35.9182 -18.2646 -18.2646 -17.4365 -17.4365 -14.9570 -14.9570 0.3412 0.3412 1.5759 1.5759 1.6617 1.6617 2.2816 2.2816 2.8593 2.8593 k = 0.5000 0.2887-0.0000 ( 2814 PWs) bands (ev): -35.9189 -35.9189 -18.2650 -18.2650 -17.4371 -17.4371 -14.9525 -14.9525 0.3388 0.3388 1.5748 1.5748 1.6555 1.6555 2.2800 2.2800 2.8580 2.8580 k = 0.3333 0.5774-0.0000 ( 2808 PWs) bands (ev): -35.9189 -35.9189 -18.2651 -18.2651 -17.4371 -17.4371 -14.9525 -14.9525 0.5155 0.5155 1.6746 1.6746 1.7041 1.7041 1.7376 1.7376 3.0886 3.0886 k = 0.3333 0.5774 0.0211 ( 2811 PWs) bands (ev): -35.9182 -35.9182 -18.2647 -18.2647 -17.4366 -17.4366 -14.9570 -14.9570 0.5183 0.5183 1.6757 1.6757 1.7053 1.7053 1.7436 1.7436 3.0896 3.0896 k = 0.3333 0.5774 0.0423 ( 2823 PWs) bands (ev): -35.9164 -35.9164 -18.2635 -18.2635 -17.4349 -17.4349 -14.9704 -14.9704 0.5267 0.5267 1.6791 1.6791 1.7089 1.7089 1.7618 1.7618 3.0927 3.0927 k = 0.3333 0.5774 0.0634 ( 2823 PWs) bands (ev): -35.9133 -35.9133 -18.2616 -18.2616 -17.4322 -17.4322 -14.9925 -14.9925 0.5406 0.5406 1.6849 1.6849 1.7150 1.7150 1.7922 1.7922 3.0978 3.0978 k = 0.3333 0.5774 0.0846 ( 2823 PWs) bands (ev): -35.9091 -35.9091 -18.2589 -18.2589 -17.4284 -17.4284 -15.0233 -15.0233 0.5595 0.5595 1.6931 1.6931 1.7234 1.7234 1.8348 1.8348 3.1049 3.1049 k = 0.3333 0.5774 0.1057 ( 2829 PWs) bands (ev): -35.9036 -35.9036 -18.2555 -18.2555 -17.4235 -17.4235 -15.0625 -15.0625 0.5831 0.5831 1.7036 1.7036 1.7343 1.7343 1.8898 1.8898 3.1141 3.1141 k = 0.3333 0.5774 0.1268 ( 2829 PWs) bands (ev): -35.8969 -35.8969 -18.2514 -18.2514 -17.4176 -17.4176 -15.1099 -15.1099 0.6110 0.6110 1.7164 1.7164 1.7475 1.7475 1.9575 1.9575 3.1252 3.1252 k = 0.3333 0.5774 0.1480 ( 2835 PWs) bands (ev): -35.8890 -35.8890 -18.2467 -18.2467 -17.4105 -17.4105 -15.1651 -15.1651 0.6426 0.6426 1.7316 1.7316 1.7630 1.7630 2.0378 2.0378 3.1382 3.1382 k = 0.3333 0.5774 0.1691 ( 2841 PWs) bands (ev): -35.8799 -35.8799 -18.2413 -18.2413 -17.4025 -17.4025 -15.2278 -15.2278 0.6776 0.6776 1.7489 1.7489 1.7808 1.7808 2.1310 2.1310 3.1532 3.1532 k = 0.3333 0.5774 0.1902 ( 2823 PWs) bands (ev): -35.8697 -35.8697 -18.2353 -18.2353 -17.3934 -17.3934 -15.2975 -15.2975 0.7156 0.7156 1.7685 1.7685 1.8008 1.8008 2.2369 2.2369 3.1699 3.1699 k = 0.3333 0.5774 0.2114 ( 2823 PWs) bands (ev): -35.8583 -35.8583 -18.2287 -18.2287 -17.3833 -17.3833 -15.3737 -15.3737 0.7562 0.7562 1.7901 1.7901 1.8230 1.8230 2.3553 2.3553 3.1884 3.1884 k = 0.3333 0.5774 0.2325 ( 2823 PWs) bands (ev): -35.8458 -35.8458 -18.2217 -18.2217 -17.3722 -17.3722 -15.4561 -15.4561 0.7992 0.7992 1.8138 1.8138 1.8472 1.8472 2.4860 2.4860 3.2093 3.2110 k = 0.3333 0.5774 0.2537 ( 2805 PWs) bands (ev): -35.8322 -35.8322 -18.2144 -18.2144 -17.3601 -17.3601 -15.5442 -15.5442 0.8445 0.8445 1.8394 1.8394 1.8735 1.8735 2.6287 2.6287 3.2306 3.2306 k = 0.3333 0.5774 0.2748 ( 2820 PWs) bands (ev): -35.8176 -35.8176 -18.2067 -18.2067 -17.3471 -17.3471 -15.6373 -15.6373 0.8918 0.8918 1.8668 1.8668 1.9017 1.9017 2.7828 2.7828 3.2545 3.2554 k = 0.3333 0.5774 0.2959 ( 2826 PWs) bands (ev): -35.8019 -35.8019 -18.1988 -18.1988 -17.3332 -17.3332 -15.7349 -15.7349 0.9413 0.9413 1.8958 1.8958 1.9317 1.9317 2.9475 2.9475 3.2795 3.2804 k = 0.3333 0.5774 0.3171 ( 2829 PWs) bands (ev): -35.7851 -35.7851 -18.1909 -18.1909 -17.3184 -17.3184 -15.8365 -15.8365 0.9928 0.9928 1.9264 1.9264 1.9633 1.9633 3.1214 3.1214 3.3061 3.3065 k = 0.3333 0.5774 0.3382 ( 2829 PWs) bands (ev): -35.7674 -35.7674 -18.1831 -18.1831 -17.3027 -17.3027 -15.9414 -15.9414 1.0464 1.0464 1.9583 1.9583 1.9963 1.9963 3.2906 3.2906 3.3326 3.3326 k = 0.3333 0.5774 0.3594 ( 2829 PWs) bands (ev): -35.7487 -35.7487 -18.1757 -18.1757 -17.2862 -17.2862 -16.0491 -16.0491 1.1021 1.1021 1.9913 1.9913 2.0306 2.0306 3.3514 3.3514 3.3599 3.3599 k = 0.3333 0.5774 0.3805 ( 2829 PWs) bands (ev): -35.7291 -35.7291 -18.1687 -18.1687 -17.2689 -17.2689 -16.1589 -16.1589 1.1599 1.1599 2.0251 2.0251 2.0659 2.0659 3.3823 3.3823 3.3878 3.3878 k = 0.3333 0.5774 0.4016 ( 2835 PWs) bands (ev): -35.7087 -35.7087 -18.1627 -18.1627 -17.2508 -17.2508 -16.2700 -16.2700 1.2200 1.2200 2.0594 2.0594 2.1018 2.1018 3.4119 3.4119 3.4160 3.4160 k = 0.3333 0.5774 0.4228 ( 2829 PWs) bands (ev): -35.6873 -35.6873 -18.1578 -18.1578 -17.2320 -17.2320 -16.3817 -16.3817 1.2822 1.2822 2.0937 2.0937 2.1379 2.1379 3.4413 3.4413 3.4444 3.4444 k = 0.3333 0.5774 0.4439 ( 2826 PWs) bands (ev): -35.6652 -35.6652 -18.1546 -18.1546 -17.2126 -17.2126 -16.4933 -16.4933 1.3468 1.3468 2.1277 2.1277 2.1739 2.1739 3.4706 3.4706 3.4727 3.4727 k = 0.3333 0.5774 0.4650 ( 2832 PWs) bands (ev): -35.6424 -35.6424 -18.1537 -18.1537 -17.1924 -17.1924 -16.6036 -16.6036 1.4137 1.4137 2.1606 2.1606 2.2090 2.2090 3.4997 3.4997 3.5007 3.5007 k = 0.3333 0.5774 0.4862 ( 2835 PWs) bands (ev): -35.6188 -35.6188 -18.1557 -18.1557 -17.1717 -17.1717 -16.7118 -16.7118 1.4829 1.4829 2.1919 2.1919 2.2427 2.2427 3.5282 3.5282 3.5285 3.5285 k = 0.3333 0.5774 0.5073 ( 2823 PWs) bands (ev): -35.5946 -35.5946 -18.1615 -18.1615 -17.1505 -17.1505 -16.8165 -16.8165 1.5546 1.5546 2.2206 2.2206 2.2742 2.2742 3.5551 3.5551 3.5569 3.5569 k = 0.3333 0.5774 0.5285 ( 2826 PWs) bands (ev): -35.5698 -35.5698 -18.1723 -18.1723 -17.1287 -17.1287 -16.9164 -16.9164 1.6287 1.6287 2.2460 2.2460 2.3023 2.3023 3.5815 3.5815 3.5852 3.5852 k = 0.3333 0.5774 0.5496 ( 2826 PWs) bands (ev): -35.5444 -35.5444 -18.1893 -18.1893 -17.1065 -17.1065 -17.0100 -17.0100 1.7052 1.7052 2.2670 2.2670 2.3262 2.3262 3.6076 3.6076 3.6134 3.6134 k = 0.3333 0.5774 0.5707 ( 2832 PWs) bands (ev): -35.5186 -35.5186 -18.2137 -18.2137 -17.0955 -17.0955 -17.0839 -17.0839 1.7842 1.7842 2.2824 2.2824 2.3444 2.3444 3.6339 3.6339 3.6421 3.6421 k = 0.3333 0.5774 0.5919 ( 2844 PWs) bands (ev): -35.4923 -35.4923 -18.2470 -18.2470 -17.1715 -17.1715 -17.0609 -17.0609 1.8656 1.8656 2.2913 2.2913 2.3559 2.3559 3.6610 3.6610 3.6719 3.6719 k = 0.3333 0.5774 0.6130 ( 2850 PWs) bands (ev): -35.4656 -35.4656 -18.2900 -18.2900 -17.2368 -17.2368 -17.0377 -17.0377 1.9493 1.9493 2.2927 2.2927 2.3593 2.3593 3.6898 3.6898 3.7035 3.7035 k = 0.3333 0.5774 0.6342 ( 2832 PWs) bands (ev): -35.4387 -35.4387 -18.3432 -18.3432 -17.2907 -17.2907 -17.0142 -17.0142 2.0351 2.0351 2.2859 2.2859 2.3536 2.3536 3.7215 3.7215 3.7379 3.7379 k = 0.3333 0.5774 0.6553 ( 2844 PWs) bands (ev): -35.4115 -35.4115 -18.4062 -18.4062 -17.3332 -17.3332 -16.9906 -16.9906 2.1218 2.1218 2.2716 2.2716 2.3381 2.3381 3.7570 3.7570 3.7759 3.7759 k = 0.3333 0.5774 0.6764 ( 2850 PWs) bands (ev): -35.3842 -35.3842 -18.4782 -18.4782 -17.3652 -17.3652 -16.9668 -16.9668 2.1981 2.1981 2.2610 2.2610 2.3125 2.3125 3.7972 3.7972 3.8184 3.8184 k = 0.3333 0.5774 0.6976 ( 2853 PWs) bands (ev): -35.3567 -35.3567 -18.5576 -18.5576 -17.3878 -17.3878 -16.9430 -16.9430 2.1961 2.1961 2.2771 2.2771 2.3220 2.3220 3.8427 3.8427 3.8659 3.8659 k = 0.3333 0.5774 0.7187 ( 2847 PWs) bands (ev): -35.3293 -35.3293 -18.6428 -18.6428 -17.4026 -17.4026 -16.9192 -16.9192 2.1563 2.1563 2.2323 2.2323 2.4150 2.4150 3.8940 3.8940 3.9188 3.9188 k = 0.3333 0.5774 0.7398 ( 2847 PWs) bands (ev): -35.3018 -35.3018 -18.7322 -18.7322 -17.4110 -17.4110 -16.8955 -16.8955 2.1060 2.1060 2.1793 2.1793 2.5133 2.5133 3.9511 3.9511 3.9770 3.9770 k = 0.3333 0.5774 0.7610 ( 2853 PWs) bands (ev): -35.2746 -35.2746 -18.8244 -18.8244 -17.4142 -17.4142 -16.8720 -16.8720 2.0486 2.0486 2.1192 2.1192 2.6148 2.6148 4.0138 4.0138 4.0406 4.0406 k = 0.3333 0.5774 0.7821 ( 2853 PWs) bands (ev): -35.2475 -35.2475 -18.9180 -18.9180 -17.4134 -17.4134 -16.8486 -16.8486 1.9855 1.9855 2.0534 2.0534 2.7190 2.7190 4.0817 4.0817 4.1093 4.1093 k = 0.3333 0.5774 0.8033 ( 2859 PWs) bands (ev): -35.2207 -35.2207 -19.0120 -19.0120 -17.4095 -17.4095 -16.8256 -16.8256 1.9182 1.9182 1.9831 1.9831 2.8260 2.8260 4.1544 4.1544 4.1826 4.1826 k = 0.3333 0.5774 0.8244 ( 2856 PWs) bands (ev): -35.1942 -35.1942 -19.1056 -19.1056 -17.4031 -17.4031 -16.8028 -16.8028 1.8477 1.8477 1.9096 1.9096 2.9354 2.9354 4.2315 4.2315 4.2602 4.2602 k = 0.3333 0.5774 0.8455 ( 2856 PWs) bands (ev): -35.1682 -35.1682 -19.1981 -19.1981 -17.3949 -17.3949 -16.7805 -16.7805 1.7752 1.7752 1.8340 1.8340 3.0474 3.0474 4.3124 4.3124 4.3416 4.3416 k = 0.3333 0.5774 0.8667 ( 2850 PWs) bands (ev): -35.1427 -35.1427 -19.2888 -19.2888 -17.3853 -17.3853 -16.7587 -16.7587 1.7016 1.7016 1.7574 1.7574 3.1618 3.1618 4.3965 4.3965 4.4263 4.4263 k = 0.3333 0.5774 0.8878 ( 2844 PWs) bands (ev): -35.1179 -35.1179 -19.3773 -19.3773 -17.3748 -17.3748 -16.7374 -16.7374 1.6279 1.6279 1.6806 1.6806 3.2786 3.2786 4.4835 4.4835 4.5139 4.5139 k = 0.3333 0.5774 0.9090 ( 2844 PWs) bands (ev): -35.0937 -35.0937 -19.4632 -19.4632 -17.3635 -17.3635 -16.7167 -16.7167 1.5548 1.5548 1.6045 1.6045 3.3978 3.3978 4.5727 4.5727 4.6039 4.6039 k = 0.3333 0.5774 0.9301 ( 2838 PWs) bands (ev): -35.0702 -35.0702 -19.5459 -19.5459 -17.3519 -17.3519 -16.6967 -16.6967 1.4828 1.4828 1.5297 1.5297 3.5192 3.5192 4.6635 4.6635 4.6957 4.6957 k = 0.3333 0.5774 0.9512 ( 2841 PWs) bands (ev): -35.0476 -35.0476 -19.6254 -19.6254 -17.3401 -17.3401 -16.6775 -16.6775 1.4127 1.4127 1.4568 1.4568 3.6429 3.6429 4.7556 4.7556 4.7888 4.7888 k = 0.3333 0.5774 0.9724 ( 2847 PWs) bands (ev): -35.0259 -35.0259 -19.7012 -19.7012 -17.3283 -17.3283 -16.6590 -16.6590 1.3449 1.3449 1.3864 1.3864 3.7686 3.7686 4.8482 4.8482 4.8826 4.8826 k = 0.3333 0.5774 0.9935 ( 2841 PWs) bands (ev): -35.0052 -35.0052 -19.7731 -19.7731 -17.3166 -17.3166 -16.6414 -16.6414 1.2799 1.2799 1.3189 1.3189 3.8964 3.8964 4.9409 4.9409 4.9766 4.9766 k = 0.3333 0.5774 1.0146 ( 2841 PWs) bands (ev): -34.9856 -34.9856 -19.8410 -19.8410 -17.3052 -17.3052 -16.6248 -16.6248 1.2180 1.2180 1.2546 1.2546 4.0261 4.0261 5.0328 5.0328 5.0700 5.0700 k = 0.3333 0.5774 1.0358 ( 2853 PWs) bands (ev): -34.9671 -34.9671 -19.9045 -19.9045 -17.2943 -17.2943 -16.6091 -16.6091 1.1596 1.1596 1.1940 1.1940 4.1575 4.1575 5.1233 5.1233 5.1622 5.1622 k = 0.3333 0.5774 1.0569 ( 2853 PWs) bands (ev): -34.9498 -34.9498 -19.9636 -19.9636 -17.2838 -17.2838 -16.5945 -16.5945 1.1049 1.1049 1.1373 1.1373 4.2905 4.2905 5.2117 5.2117 5.2524 5.2524 k = 0.3333 0.5774 1.0781 ( 2853 PWs) bands (ev): -34.9338 -34.9338 -20.0180 -20.0180 -17.2740 -17.2740 -16.5809 -16.5809 1.0543 1.0543 1.0848 1.0848 4.4247 4.4247 5.2971 5.2971 5.3397 5.3397 k = 0.3333 0.5774 1.0992 ( 2862 PWs) bands (ev): -34.9191 -34.9191 -20.0676 -20.0676 -17.2649 -17.2649 -16.5685 -16.5685 1.0079 1.0079 1.0367 1.0367 4.5598 4.5598 5.3785 5.3785 5.4232 5.4232 k = 0.3333 0.5774 1.1203 ( 2856 PWs) bands (ev): -34.9058 -34.9058 -20.1124 -20.1124 -17.2566 -17.2566 -16.5573 -16.5573 0.9659 0.9659 0.9932 0.9932 4.6954 4.6954 5.4551 5.4552 5.5019 5.5019 k = 0.3333 0.5774 1.1415 ( 2859 PWs) bands (ev): -34.8939 -34.8939 -20.1522 -20.1522 -17.2491 -17.2491 -16.5473 -16.5473 0.9285 0.9285 0.9545 0.9545 4.8307 4.8307 5.5259 5.5259 5.5747 5.5747 k = 0.3333 0.5774 1.1626 ( 2856 PWs) bands (ev): -34.8836 -34.8836 -20.1868 -20.1868 -17.2425 -17.2425 -16.5385 -16.5385 0.8958 0.8958 0.9206 0.9206 4.9647 4.9647 5.5899 5.5899 5.6406 5.6406 k = 0.3333 0.5774 1.1837 ( 2862 PWs) bands (ev): -34.8747 -34.8747 -20.2163 -20.2163 -17.2368 -17.2368 -16.5311 -16.5311 0.8679 0.8679 0.8917 0.8917 5.0958 5.0958 5.6460 5.6460 5.6986 5.6986 k = 0.3333 0.5774 1.2049 ( 2868 PWs) bands (ev): -34.8674 -34.8674 -20.2405 -20.2405 -17.2321 -17.2321 -16.5249 -16.5249 0.8450 0.8450 0.8680 0.8680 5.2215 5.2215 5.6934 5.6934 5.7476 5.7476 k = 0.3333 0.5774 1.2260 ( 2862 PWs) bands (ev): -34.8617 -34.8617 -20.2593 -20.2593 -17.2285 -17.2285 -16.5201 -16.5201 0.8271 0.8271 0.8495 0.8495 5.3374 5.3374 5.7313 5.7313 5.7868 5.7868 k = 0.3333 0.5774 1.2472 ( 2862 PWs) bands (ev): -34.8576 -34.8576 -20.2729 -20.2729 -17.2258 -17.2258 -16.5167 -16.5167 0.8143 0.8143 0.8362 0.8362 5.4358 5.4358 5.7588 5.7588 5.8154 5.8154 k = 0.3333 0.5774 1.2683 ( 2862 PWs) bands (ev): -34.8552 -34.8552 -20.2810 -20.2810 -17.2242 -17.2242 -16.5146 -16.5146 0.8066 0.8066 0.8282 0.8282 5.5050 5.5050 5.7756 5.7756 5.8328 5.8328 k = 0.3333 0.5774 1.2894 ( 2862 PWs) bands (ev): -34.8543 -34.8543 -20.2837 -20.2837 -17.2237 -17.2237 -16.5139 -16.5139 0.8040 0.8040 0.8255 0.8255 5.5305 5.5305 5.7812 5.7812 5.8386 5.8386 Writing output data file Sr.save init_run : 0.11s CPU 0.36s WALL ( 1 calls) electrons : 42.65s CPU 43.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 42.64s CPU 43.50s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 344 calls) cegterg : 39.49s CPU 40.09s WALL ( 423 calls) Called by sum_band: Called by *egterg: h_psi : 24.74s CPU 24.95s WALL ( 7416 calls) s_psi : 0.35s CPU 0.41s WALL ( 7416 calls) g_psi : 0.06s CPU 0.07s WALL ( 6649 calls) cdiaghg : 13.65s CPU 14.15s WALL ( 6993 calls) cegterg:over : 1.04s CPU 1.00s WALL ( 6649 calls) cegterg:upda : 0.87s CPU 0.91s WALL ( 6649 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 1263 calls) cdiaghg:chol : 0.76s CPU 0.77s WALL ( 6993 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 6993 calls) cdiaghg:para : 0.90s CPU 1.04s WALL ( 13986 calls) Called by h_psi: h_psi:vloc : 23.66s CPU 23.93s WALL ( 7416 calls) h_psi:vnl : 1.04s CPU 0.99s WALL ( 7416 calls) add_vuspsi : 0.49s CPU 0.49s WALL ( 7416 calls) General routines calbec : 0.54s CPU 0.48s WALL ( 7416 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.34s CPU 22.54s WALL ( 282960 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 688 calls) Parallel routines fft_scatter : 7.88s CPU 8.15s WALL ( 282983 calls) PWSCF : 0m48.76s CPU 1m 3.63s WALL This run was terminated on: 21:16:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=