Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:24:57 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: ./YAs.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 18 5 637 298 49 Max 30 19 6 640 307 52 Sum 1069 649 199 22995 10849 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.7315 a.u. unit-cell volume = 326.7923 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.731473 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 As 5.00 74.92160 As( 1.00) Y 11.00 88.90590 Y( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027322 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027322 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027322 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027322 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027322 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027322 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027322 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027322 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027322 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027322 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027322 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027322 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027322 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027322 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027322 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027322 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027322 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027322 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027322 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027322 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027322 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027322 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027322 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027322 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027322 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027322 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027322 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027322 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027322 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027322 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027322 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027322 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027322 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027322 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027322 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027322 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027322 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027322 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027322 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027322 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027322 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027322 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027322 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027322 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027322 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027322 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027322 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027322 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027322 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027322 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027322 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027322 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027322 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027322 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027322 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027322 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027322 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027322 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027322 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027322 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027322 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027322 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027322 k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027322 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027322 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027322 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027322 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027322 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027322 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027322 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027322 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027322 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027322 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027322 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027322 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027322 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027322 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027322 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027322 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027322 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027322 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027322 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027322 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027322 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027322 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027322 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027322 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027322 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027322 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027322 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027322 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027322 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027322 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027322 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027322 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027322 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027322 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027322 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027322 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027322 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027322 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027322 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027322 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027322 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027322 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027322 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027322 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027322 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027322 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027322 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027322 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027322 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027322 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027322 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027322 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027322 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027322 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027322 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027322 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027322 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027322 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027322 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027322 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027322 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027322 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027322 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027322 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027322 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027322 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027322 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027322 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027322 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027322 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027322 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027322 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027322 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027322 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027322 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027322 k( 168) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027322 k( 169) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027322 k( 170) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027322 k( 171) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027322 k( 172) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027322 k( 173) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027322 k( 174) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027322 k( 175) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027322 k( 176) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027322 k( 177) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027322 k( 178) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027322 k( 179) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027322 k( 180) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027322 k( 181) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027322 k( 182) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027322 k( 183) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027322 k( 184) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027322 k( 185) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027322 k( 186) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027322 k( 187) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027322 k( 188) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027322 k( 189) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027322 k( 190) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027322 k( 191) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027322 k( 192) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027322 k( 193) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027322 k( 194) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027322 k( 195) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027322 k( 196) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027322 k( 197) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027322 k( 198) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027322 k( 199) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027322 k( 200) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027322 k( 201) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027322 k( 202) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027322 k( 203) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027322 k( 204) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027322 k( 205) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027322 k( 206) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027322 k( 207) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027322 k( 208) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027322 k( 209) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027322 k( 210) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027322 k( 211) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027322 k( 212) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027322 k( 213) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027322 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 216) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027322 k( 217) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027322 k( 218) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027322 k( 219) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027322 k( 220) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027322 k( 221) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027322 k( 222) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027322 k( 223) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027322 k( 224) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027322 k( 225) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027322 k( 226) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027322 k( 227) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027322 k( 228) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027322 k( 229) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027322 k( 230) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027322 k( 231) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027322 k( 232) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027322 k( 233) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027322 k( 234) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027322 k( 235) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027322 k( 236) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027322 k( 237) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027322 k( 238) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027322 k( 239) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027322 k( 240) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027322 k( 241) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027322 k( 242) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027322 k( 243) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027322 k( 244) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027322 k( 245) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027322 k( 246) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027322 k( 247) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027322 k( 248) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027322 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 251) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027322 k( 252) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027322 k( 253) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027322 k( 254) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027322 k( 255) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027322 k( 256) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027322 k( 257) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027322 k( 258) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027322 k( 259) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027322 k( 260) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027322 k( 261) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027322 k( 262) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027322 k( 263) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027322 k( 264) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027322 k( 265) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027322 k( 266) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027322 k( 267) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027322 k( 268) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027322 k( 269) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027322 k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 271) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 272) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027322 k( 273) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027322 k( 274) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027322 k( 275) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027322 k( 276) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027322 k( 277) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027322 k( 278) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027322 k( 279) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027322 k( 280) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027322 k( 281) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027322 k( 282) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027322 k( 283) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027322 k( 284) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027322 k( 285) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027322 k( 286) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027322 k( 287) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027322 k( 288) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027322 k( 289) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027322 k( 290) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027322 k( 291) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027322 k( 292) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027322 k( 293) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027322 k( 294) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027322 k( 295) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027322 k( 296) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027322 k( 297) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027322 k( 298) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027322 k( 299) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027322 k( 300) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027322 k( 301) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027322 k( 302) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027322 k( 303) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027322 k( 304) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027322 k( 305) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027322 k( 306) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027322 k( 307) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027322 k( 308) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027322 k( 309) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 312) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027322 k( 313) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027322 k( 314) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027322 k( 315) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027322 k( 316) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027322 k( 317) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027322 k( 318) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027322 k( 319) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027322 k( 320) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027322 k( 321) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027322 k( 322) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027322 k( 323) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027322 k( 324) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027322 k( 325) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027322 k( 326) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027322 k( 327) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027322 k( 328) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027322 k( 329) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027322 k( 330) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027322 k( 331) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027322 k( 332) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027322 k( 333) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027322 k( 334) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027322 k( 335) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027322 k( 336) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027322 k( 337) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027322 k( 338) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027322 k( 339) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027322 k( 340) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027322 k( 341) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027322 k( 342) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027322 k( 343) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027322 k( 344) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027322 k( 345) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 346) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 347) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027322 k( 348) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027322 k( 349) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027322 k( 350) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027322 k( 351) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027322 k( 352) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027322 k( 353) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027322 k( 354) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027322 k( 355) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027322 k( 356) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027322 k( 357) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027322 k( 358) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027322 k( 359) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027322 k( 360) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027322 k( 361) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027322 k( 362) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027322 k( 363) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027322 k( 364) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027322 k( 365) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027322 k( 366) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0000000 0.0090909), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0000000 0.0181818), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0000000 0.0363636), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0000000 0.0454545), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0000000 0.0545455), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0000000 0.0818182), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0000000 0.1090909), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0000000 0.1181818), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0000000 0.1272727), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0000000 0.1545455), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0000000 0.1636364), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0000000 0.1727273), wk = 0.0027322 k( 21) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0027322 k( 22) = ( 0.1909091 -0.0000000 0.1909091), wk = 0.0027322 k( 23) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0027322 k( 24) = ( 0.2090909 -0.0000000 0.2090909), wk = 0.0027322 k( 25) = ( 0.2181818 -0.0000000 0.2181818), wk = 0.0027322 k( 26) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0027322 k( 27) = ( 0.2363636 -0.0000000 0.2363636), wk = 0.0027322 k( 28) = ( 0.2454545 -0.0000000 0.2454545), wk = 0.0027322 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027322 k( 30) = ( 0.2636364 -0.0000000 0.2636364), wk = 0.0027322 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027322 k( 32) = ( 0.2818182 -0.0000000 0.2818182), wk = 0.0027322 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027322 k( 34) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0027322 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027322 k( 36) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0027322 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027322 k( 38) = ( 0.3363636 -0.0000000 0.3363636), wk = 0.0027322 k( 39) = ( 0.3454546 -0.0000000 0.3454546), wk = 0.0027322 k( 40) = ( 0.3545454 -0.0000000 0.3545454), wk = 0.0027322 k( 41) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0027322 k( 42) = ( 0.3727273 -0.0000000 0.3727273), wk = 0.0027322 k( 43) = ( 0.3818182 -0.0000000 0.3818182), wk = 0.0027322 k( 44) = ( 0.3909091 -0.0000000 0.3909091), wk = 0.0027322 k( 45) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0027322 k( 46) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0027322 k( 47) = ( 0.4181818 -0.0000000 0.4181818), wk = 0.0027322 k( 48) = ( 0.4272727 -0.0000000 0.4272727), wk = 0.0027322 k( 49) = ( 0.4363636 -0.0000000 0.4363636), wk = 0.0027322 k( 50) = ( 0.4454546 -0.0000000 0.4454546), wk = 0.0027322 k( 51) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0027322 k( 52) = ( 0.4636364 -0.0000000 0.4636364), wk = 0.0027322 k( 53) = ( 0.4727273 -0.0000000 0.4727273), wk = 0.0027322 k( 54) = ( 0.4818182 -0.0000000 0.4818182), wk = 0.0027322 k( 55) = ( 0.4909091 -0.0000000 0.4909091), wk = 0.0027322 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027322 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027322 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027322 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027322 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027322 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027322 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027322 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027322 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027322 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027322 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027322 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027322 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027322 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027322 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027322 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027322 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027322 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027322 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027322 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027322 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027322 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027322 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027322 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027322 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027322 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027322 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027322 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027322 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027322 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027322 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027322 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027322 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027322 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027322 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027322 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027322 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027322 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027322 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027322 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027322 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027322 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027322 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027322 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027322 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027322 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027322 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027322 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027322 k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027322 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027322 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027322 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027322 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027322 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027322 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027322 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027322 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027322 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027322 k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027322 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027322 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027322 k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027322 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027322 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027322 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027322 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027322 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027322 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027322 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027322 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027322 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027322 k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027322 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027322 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027322 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027322 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027322 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027322 k( 139) = ( 0.1681034 0.1681035 0.3362069), wk = 0.0027322 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027322 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027322 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027322 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027322 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027322 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027322 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027322 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027322 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027322 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027322 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027322 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027322 k( 152) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027322 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027322 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027322 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027322 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027322 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027322 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027322 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027322 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027322 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027322 k( 162) = ( 0.0193965 0.0193966 0.0387931), wk = 0.0027322 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027322 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027322 k( 168) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027322 k( 169) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027322 k( 170) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027322 k( 171) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027322 k( 172) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027322 k( 173) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027322 k( 174) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027322 k( 175) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027322 k( 176) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027322 k( 177) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027322 k( 178) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027322 k( 179) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027322 k( 180) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027322 k( 181) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027322 k( 182) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027322 k( 183) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027322 k( 184) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027322 k( 185) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027322 k( 186) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027322 k( 187) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027322 k( 188) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027322 k( 189) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027322 k( 190) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027322 k( 191) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027322 k( 192) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027322 k( 193) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027322 k( 194) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027322 k( 195) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027322 k( 196) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027322 k( 197) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027322 k( 198) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027322 k( 199) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027322 k( 200) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027322 k( 201) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027322 k( 202) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027322 k( 203) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027322 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027322 k( 205) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027322 k( 206) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027322 k( 207) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027322 k( 208) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027322 k( 209) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027322 k( 210) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027322 k( 211) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027322 k( 212) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027322 k( 213) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027322 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 216) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027322 k( 217) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027322 k( 218) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027322 k( 219) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027322 k( 220) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027322 k( 221) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027322 k( 222) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027322 k( 223) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027322 k( 224) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027322 k( 225) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027322 k( 226) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027322 k( 227) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027322 k( 228) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027322 k( 229) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027322 k( 230) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027322 k( 231) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027322 k( 232) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027322 k( 233) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027322 k( 234) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027322 k( 235) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027322 k( 236) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027322 k( 237) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027322 k( 238) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027322 k( 239) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027322 k( 240) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027322 k( 241) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027322 k( 242) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027322 k( 243) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027322 k( 244) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027322 k( 245) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027322 k( 246) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027322 k( 247) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027322 k( 248) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027322 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 251) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027322 k( 252) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027322 k( 253) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027322 k( 254) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027322 k( 255) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027322 k( 256) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027322 k( 257) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027322 k( 258) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027322 k( 259) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027322 k( 260) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027322 k( 261) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027322 k( 262) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027322 k( 263) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027322 k( 264) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027322 k( 265) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027322 k( 266) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027322 k( 267) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027322 k( 268) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027322 k( 269) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027322 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 271) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 272) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027322 k( 273) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027322 k( 274) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027322 k( 275) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027322 k( 276) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027322 k( 277) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027322 k( 278) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027322 k( 279) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027322 k( 280) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027322 k( 281) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027322 k( 282) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027322 k( 283) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027322 k( 284) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027322 k( 285) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027322 k( 286) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027322 k( 287) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027322 k( 288) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027322 k( 289) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027322 k( 290) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027322 k( 291) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027322 k( 292) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027322 k( 293) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027322 k( 294) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027322 k( 295) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027322 k( 296) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027322 k( 297) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027322 k( 298) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027322 k( 299) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027322 k( 300) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027322 k( 301) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027322 k( 302) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027322 k( 303) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027322 k( 304) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027322 k( 305) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027322 k( 306) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027322 k( 307) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027322 k( 308) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027322 k( 309) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027322 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 312) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027322 k( 313) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027322 k( 314) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027322 k( 315) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027322 k( 316) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027322 k( 317) = ( 0.4779412 0.4779412 0.5441176), wk = 0.0027322 k( 318) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027322 k( 319) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027322 k( 320) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027322 k( 321) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027322 k( 322) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027322 k( 323) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027322 k( 324) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027322 k( 325) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027322 k( 326) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027322 k( 327) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027322 k( 328) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027322 k( 329) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027322 k( 330) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027322 k( 331) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027322 k( 332) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027322 k( 333) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027322 k( 334) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027322 k( 335) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027322 k( 336) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027322 k( 337) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027322 k( 338) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027322 k( 339) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027322 k( 340) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027322 k( 341) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027322 k( 342) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027322 k( 343) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027322 k( 344) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027322 k( 345) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 346) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 347) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027322 k( 348) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027322 k( 349) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027322 k( 350) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027322 k( 351) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027322 k( 352) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027322 k( 353) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027322 k( 354) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027322 k( 355) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027322 k( 356) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027322 k( 357) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027322 k( 358) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027322 k( 359) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027322 k( 360) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027322 k( 361) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027322 k( 362) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027322 k( 363) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027322 k( 364) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027322 k( 365) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027322 k( 366) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 Dense grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.03 Mb ( 44, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 638) G-vector shells 0.00 Mb ( 215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./YAs.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.1 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 2.2 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.4 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 secs Computing kpt #: 15 total cpu time spent up to now is 2.6 secs Computing kpt #: 16 total cpu time spent up to now is 2.7 secs Computing kpt #: 17 total cpu time spent up to now is 2.8 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 3.0 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.7 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.0 secs Computing kpt #: 34 total cpu time spent up to now is 4.1 secs Computing kpt #: 35 total cpu time spent up to now is 4.2 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.4 secs Computing kpt #: 38 total cpu time spent up to now is 4.5 secs Computing kpt #: 39 total cpu time spent up to now is 4.5 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.8 secs Computing kpt #: 42 total cpu time spent up to now is 4.8 secs Computing kpt #: 43 total cpu time spent up to now is 4.9 secs Computing kpt #: 44 total cpu time spent up to now is 5.0 secs Computing kpt #: 45 total cpu time spent up to now is 5.1 secs Computing kpt #: 46 total cpu time spent up to now is 5.1 secs Computing kpt #: 47 total cpu time spent up to now is 5.2 secs Computing kpt #: 48 total cpu time spent up to now is 5.3 secs Computing kpt #: 49 total cpu time spent up to now is 5.4 secs Computing kpt #: 50 total cpu time spent up to now is 5.5 secs Computing kpt #: 51 total cpu time spent up to now is 5.6 secs Computing kpt #: 52 total cpu time spent up to now is 5.6 secs Computing kpt #: 53 total cpu time spent up to now is 5.7 secs Computing kpt #: 54 total cpu time spent up to now is 5.8 secs Computing kpt #: 55 total cpu time spent up to now is 5.9 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.0 secs Computing kpt #: 58 total cpu time spent up to now is 6.1 secs Computing kpt #: 59 total cpu time spent up to now is 6.2 secs Computing kpt #: 60 total cpu time spent up to now is 6.3 secs Computing kpt #: 61 total cpu time spent up to now is 6.3 secs Computing kpt #: 62 total cpu time spent up to now is 6.4 secs Computing kpt #: 63 total cpu time spent up to now is 6.5 secs Computing kpt #: 64 total cpu time spent up to now is 6.6 secs Computing kpt #: 65 total cpu time spent up to now is 6.7 secs Computing kpt #: 66 total cpu time spent up to now is 6.8 secs Computing kpt #: 67 total cpu time spent up to now is 6.9 secs Computing kpt #: 68 total cpu time spent up to now is 6.9 secs Computing kpt #: 69 total cpu time spent up to now is 7.0 secs Computing kpt #: 70 total cpu time spent up to now is 7.1 secs Computing kpt #: 71 total cpu time spent up to now is 7.2 secs Computing kpt #: 72 total cpu time spent up to now is 7.2 secs Computing kpt #: 73 total cpu time spent up to now is 7.3 secs Computing kpt #: 74 total cpu time spent up to now is 7.4 secs Computing kpt #: 75 total cpu time spent up to now is 7.4 secs Computing kpt #: 76 total cpu time spent up to now is 7.5 secs Computing kpt #: 77 total cpu time spent up to now is 7.6 secs Computing kpt #: 78 total cpu time spent up to now is 7.7 secs Computing kpt #: 79 total cpu time spent up to now is 7.7 secs Computing kpt #: 80 total cpu time spent up to now is 7.8 secs Computing kpt #: 81 total cpu time spent up to now is 7.9 secs Computing kpt #: 82 total cpu time spent up to now is 8.0 secs Computing kpt #: 83 total cpu time spent up to now is 8.1 secs Computing kpt #: 84 total cpu time spent up to now is 8.2 secs Computing kpt #: 85 total cpu time spent up to now is 8.2 secs Computing kpt #: 86 total cpu time spent up to now is 8.3 secs Computing kpt #: 87 total cpu time spent up to now is 8.4 secs Computing kpt #: 88 total cpu time spent up to now is 8.5 secs Computing kpt #: 89 total cpu time spent up to now is 8.6 secs Computing kpt #: 90 total cpu time spent up to 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10.9 secs Computing kpt #: 122 total cpu time spent up to now is 11.0 secs Computing kpt #: 123 total cpu time spent up to now is 11.1 secs Computing kpt #: 124 total cpu time spent up to now is 11.1 secs Computing kpt #: 125 total cpu time spent up to now is 11.2 secs Computing kpt #: 126 total cpu time spent up to now is 11.3 secs Computing kpt #: 127 total cpu time spent up to now is 11.4 secs Computing kpt #: 128 total cpu time spent up to now is 11.4 secs Computing kpt #: 129 total cpu time spent up to now is 11.5 secs Computing kpt #: 130 total cpu time spent up to now is 11.6 secs Computing kpt #: 131 total cpu time spent up to now is 11.6 secs Computing kpt #: 132 total cpu time spent up to now is 11.7 secs Computing kpt #: 133 total cpu time spent up to now is 11.8 secs Computing kpt #: 134 total cpu time spent up to now is 11.8 secs Computing kpt #: 135 total cpu time spent up to now is 11.9 secs Computing kpt #: 136 total cpu time spent up to now is 12.0 secs Computing kpt #: 137 total cpu time spent up to now is 12.0 secs Computing kpt #: 138 total cpu time spent up to now is 12.1 secs Computing kpt #: 139 total cpu time spent up to now is 12.2 secs Computing kpt #: 140 total cpu time spent up to now is 12.2 secs Computing kpt #: 141 total cpu time spent up to now is 12.3 secs Computing kpt #: 142 total cpu time spent up to now is 12.4 secs Computing kpt #: 143 total cpu time spent up to now is 12.4 secs Computing kpt #: 144 total cpu time spent up to now is 12.5 secs Computing kpt #: 145 total cpu time spent up to now is 12.6 secs Computing kpt #: 146 total cpu time spent up to now is 12.6 secs Computing kpt #: 147 total cpu time spent up to now is 12.7 secs Computing kpt #: 148 total cpu time spent up to now is 12.8 secs Computing kpt #: 149 total cpu time spent up to now is 12.8 secs Computing kpt #: 150 total cpu time spent up to now is 12.9 secs Computing kpt #: 151 total cpu time spent up to now is 13.0 secs Computing kpt #: 152 total cpu time spent up to now is 13.0 secs Computing kpt #: 153 total cpu time spent up to now is 13.1 secs Computing kpt #: 154 total cpu time spent up to now is 13.2 secs Computing kpt #: 155 total cpu time spent up to now is 13.2 secs Computing kpt #: 156 total cpu time spent up to now is 13.3 secs Computing kpt #: 157 total cpu time spent up to now is 13.3 secs Computing kpt #: 158 total cpu time spent up to now is 13.4 secs Computing kpt #: 159 total cpu time spent up to now is 13.5 secs Computing kpt #: 160 total cpu time spent up to now is 13.6 secs Computing kpt #: 161 total cpu time spent up to now is 13.6 secs Computing kpt #: 162 total cpu time spent up to now is 13.7 secs Computing kpt #: 163 total cpu time spent up to now is 13.8 secs Computing kpt #: 164 total cpu time spent up to now is 13.9 secs Computing kpt #: 165 total cpu time spent up to now is 13.9 secs Computing kpt #: 166 total cpu time spent up to now is 14.0 secs Computing kpt #: 167 total cpu time spent up to now is 14.1 secs Computing kpt #: 168 total cpu time spent up to now is 14.2 secs Computing kpt #: 169 total cpu time spent up to now is 14.3 secs Computing kpt #: 170 total cpu time spent up to now is 14.4 secs Computing kpt #: 171 total cpu time spent up to now is 14.5 secs Computing kpt #: 172 total cpu time spent up to now is 14.6 secs Computing kpt #: 173 total cpu time spent up to now is 17.1 secs Computing kpt #: 174 total cpu time spent up to now is 17.2 secs Computing kpt #: 175 total cpu time spent up to now is 17.3 secs Computing kpt #: 176 total cpu time spent up to now is 17.3 secs Computing kpt #: 177 total cpu time spent up to now is 17.4 secs Computing kpt #: 178 total cpu time spent up to now is 17.5 secs Computing kpt #: 179 total cpu time spent up to now is 17.6 secs Computing kpt #: 180 total cpu time spent up to now is 17.7 secs Computing kpt #: 181 total cpu time spent up to now is 17.8 secs Computing kpt #: 182 total cpu time spent up to now is 17.9 secs Computing kpt #: 183 total cpu time spent up to now is 17.9 secs Computing kpt #: 184 total cpu time spent up to now is 18.0 secs Computing kpt #: 185 total cpu time spent up to now is 18.1 secs Computing kpt #: 186 total cpu time spent up to now is 18.2 secs Computing kpt #: 187 total cpu time spent up to now is 18.2 secs Computing kpt #: 188 total cpu time spent up to now is 18.3 secs Computing kpt #: 189 total cpu time spent up to now is 18.4 secs Computing kpt #: 190 total cpu time spent up to now is 18.5 secs Computing kpt #: 191 total cpu time spent up to now is 18.6 secs Computing kpt #: 192 total cpu time spent up to now is 18.7 secs Computing kpt #: 193 total cpu time spent up to now is 18.8 secs Computing kpt #: 194 total cpu time spent up to now is 18.9 secs Computing kpt #: 195 total cpu time spent up to now is 19.0 secs Computing kpt #: 196 total cpu time spent up to now is 19.1 secs Computing kpt #: 197 total cpu time spent up to now is 19.2 secs Computing kpt #: 198 total cpu time spent up to now is 19.3 secs Computing kpt #: 199 total cpu time spent up to now is 19.4 secs Computing kpt #: 200 total cpu time spent up to now is 19.5 secs Computing kpt #: 201 total cpu time spent up to now is 19.5 secs Computing kpt #: 202 total cpu time spent up to now is 19.6 secs Computing kpt #: 203 total cpu time spent up to now is 19.7 secs Computing kpt #: 204 total cpu time spent up to now is 19.7 secs Computing kpt #: 205 total cpu time spent up to now is 19.8 secs Computing kpt #: 206 total cpu time spent up to now is 19.9 secs Computing kpt #: 207 total cpu time spent up to now is 19.9 secs Computing kpt #: 208 total cpu time spent up to now is 20.0 secs Computing kpt #: 209 total cpu time spent up to now is 20.1 secs Computing kpt #: 210 total cpu time spent up to now is 20.1 secs Computing kpt #: 211 total cpu time spent up to now is 20.2 secs Computing kpt #: 212 total cpu time spent up to now is 20.3 secs Computing kpt #: 213 total cpu time spent up to now is 20.3 secs Computing kpt #: 214 total cpu time spent up to now is 20.4 secs Computing kpt #: 215 total cpu time spent up to now is 20.5 secs Computing kpt #: 216 total cpu time spent up to now is 20.5 secs Computing kpt #: 217 total cpu time spent up to now is 20.6 secs Computing kpt #: 218 total cpu time spent up to now is 20.7 secs Computing kpt #: 219 total cpu time spent up to now is 20.7 secs Computing kpt #: 220 total cpu time spent up to now is 20.8 secs Computing kpt #: 221 total cpu time spent up to now is 20.9 secs Computing kpt #: 222 total cpu time spent up to now is 20.9 secs Computing kpt #: 223 total cpu time spent up to now is 21.0 secs Computing kpt #: 224 total cpu time spent up to now is 21.1 secs Computing kpt #: 225 total cpu time spent up to now is 21.1 secs Computing kpt #: 226 total cpu time spent up to now is 21.2 secs Computing kpt #: 227 total cpu time spent up to now is 21.3 secs Computing kpt #: 228 total cpu time spent up to now is 21.4 secs Computing kpt #: 229 total cpu time spent up to now is 21.5 secs Computing kpt #: 230 total cpu time spent up to now is 21.5 secs Computing kpt #: 231 total cpu time spent up to now is 21.6 secs Computing kpt #: 232 total cpu time spent up to now is 21.7 secs Computing kpt #: 233 total cpu time spent up to now is 21.8 secs Computing kpt #: 234 total cpu time spent up to now is 21.8 secs Computing kpt #: 235 total cpu time spent up to now is 21.9 secs Computing kpt #: 236 total cpu time spent up to now is 22.0 secs Computing kpt #: 237 total cpu time spent up to now is 22.1 secs Computing kpt #: 238 total cpu time spent up to now is 22.1 secs Computing kpt #: 239 total cpu time spent up to now is 22.2 secs Computing kpt #: 240 total cpu time spent up to now is 22.3 secs Computing kpt #: 241 total cpu time spent up to now is 22.3 secs Computing kpt #: 242 total cpu time spent up to now is 22.4 secs Computing kpt #: 243 total cpu time spent up to now is 22.5 secs Computing kpt #: 244 total cpu time spent up to now is 22.6 secs Computing kpt #: 245 total cpu time spent up to now is 22.6 secs Computing kpt #: 246 total cpu time spent up to now is 22.7 secs Computing kpt #: 247 total cpu time spent up to now is 22.8 secs Computing kpt #: 248 total cpu time spent up to now is 22.8 secs Computing kpt #: 249 total cpu time spent up to now is 22.9 secs Computing kpt #: 250 total cpu time spent up to now is 23.0 secs Computing kpt #: 251 total cpu time spent up to now is 23.0 secs Computing kpt #: 252 total cpu time spent up to now is 23.1 secs Computing kpt #: 253 total cpu time spent up to now is 23.2 secs Computing kpt #: 254 total cpu time spent up to now is 23.3 secs Computing kpt #: 255 total cpu time spent up to now is 23.4 secs Computing kpt #: 256 total cpu time spent up to now is 23.5 secs Computing kpt #: 257 total cpu time spent up to now is 23.5 secs Computing kpt #: 258 total cpu time spent up to now is 23.6 secs Computing kpt #: 259 total cpu time spent up to now is 23.7 secs Computing kpt #: 260 total cpu time spent up to now is 23.8 secs Computing kpt #: 261 total cpu time spent up to now is 23.8 secs Computing kpt #: 262 total cpu time spent up to now is 23.9 secs Computing kpt #: 263 total cpu time spent up to now is 24.0 secs Computing kpt #: 264 total cpu time spent up to now is 24.0 secs Computing kpt #: 265 total cpu time spent up to now is 24.1 secs Computing kpt #: 266 total cpu time spent up to now is 24.2 secs Computing kpt #: 267 total cpu time spent up to now is 24.3 secs Computing kpt #: 268 total cpu time spent up to now is 24.4 secs Computing kpt #: 269 total cpu time spent up to now is 24.5 secs Computing kpt #: 270 total cpu time spent up to now is 24.5 secs Computing kpt #: 271 total cpu time spent up to now is 24.6 secs Computing kpt #: 272 total cpu time spent up to now is 24.7 secs Computing kpt #: 273 total cpu time spent up to now is 24.8 secs Computing kpt #: 274 total cpu time spent up to now is 24.9 secs Computing kpt #: 275 total cpu time spent up to now is 24.9 secs Computing kpt #: 276 total cpu time spent up to now is 25.0 secs Computing kpt #: 277 total cpu time spent up to now is 25.1 secs Computing kpt #: 278 total cpu time spent up to now is 25.2 secs Computing kpt #: 279 total cpu time spent up to now is 25.2 secs Computing kpt #: 280 total cpu time spent up to now is 25.3 secs Computing kpt #: 281 total cpu time spent up to now is 25.4 secs Computing kpt #: 282 total cpu time spent up to now is 25.4 secs Computing kpt #: 283 total cpu time spent up to now is 25.5 secs Computing kpt #: 284 total cpu time spent up to now is 25.6 secs Computing kpt #: 285 total cpu time spent up to now is 25.7 secs Computing kpt #: 286 total cpu time spent up to now is 25.9 secs Computing kpt #: 287 total cpu time spent up to now is 26.0 secs Computing kpt #: 288 total cpu time spent up to now is 26.1 secs Computing kpt #: 289 total cpu time spent up to now is 26.2 secs Computing kpt #: 290 total cpu time spent up to now is 26.2 secs Computing kpt #: 291 total cpu time spent up to now is 26.3 secs Computing kpt #: 292 total cpu time spent up to now is 26.4 secs Computing kpt #: 293 total cpu time spent up to now is 26.5 secs Computing kpt #: 294 total cpu time spent up to now is 26.6 secs Computing kpt #: 295 total cpu time spent up to now is 26.6 secs Computing kpt #: 296 total cpu time spent up to now is 26.7 secs Computing kpt #: 297 total cpu time spent up to now is 26.8 secs Computing kpt #: 298 total cpu time spent up to now is 26.9 secs Computing kpt #: 299 total cpu time spent up to now is 27.0 secs Computing kpt #: 300 total cpu time spent up to now is 27.0 secs Computing kpt #: 301 total cpu time spent up to now is 27.1 secs Computing kpt #: 302 total cpu time spent up to now is 27.2 secs Computing kpt #: 303 total cpu time spent up to now is 27.2 secs Computing kpt #: 304 total cpu time spent up to now is 27.3 secs Computing kpt #: 305 total cpu time spent up to now is 27.4 secs Computing kpt #: 306 total cpu time spent up to now is 27.4 secs Computing kpt #: 307 total cpu time spent up to now is 27.5 secs Computing kpt #: 308 total cpu time spent up to now is 27.6 secs Computing kpt #: 309 total cpu time spent up to now is 27.6 secs Computing kpt #: 310 total cpu time spent up to now is 27.7 secs Computing kpt #: 311 total cpu time spent up to now is 27.8 secs Computing kpt #: 312 total cpu time spent up to now is 27.8 secs Computing kpt #: 313 total cpu time spent up to now is 27.9 secs Computing kpt #: 314 total cpu time spent up to now is 28.0 secs Computing kpt #: 315 total cpu time spent up to now is 28.0 secs Computing kpt #: 316 total cpu time spent up to now is 28.1 secs Computing kpt #: 317 total cpu time spent up to now is 28.2 secs Computing kpt #: 318 total cpu time spent up to now is 28.2 secs Computing kpt #: 319 total cpu time spent up to now is 28.3 secs Computing kpt #: 320 total cpu time spent up to now is 28.4 secs Computing kpt #: 321 total cpu time spent up to now is 28.4 secs Computing kpt #: 322 total cpu time spent up to now is 28.5 secs Computing kpt #: 323 total cpu time spent up to now is 28.6 secs Computing kpt #: 324 total cpu time spent up to now is 28.7 secs Computing kpt #: 325 total cpu time spent up to now is 28.7 secs Computing kpt #: 326 total cpu time spent up to now is 28.8 secs Computing kpt #: 327 total cpu time spent up to now is 28.9 secs Computing kpt #: 328 total cpu time spent up to now is 29.0 secs Computing kpt #: 329 total cpu time spent up to now is 29.1 secs Computing kpt #: 330 total cpu time spent up to now is 29.1 secs Computing kpt #: 331 total cpu time spent up to now is 29.2 secs Computing kpt #: 332 total cpu time spent up to now is 29.3 secs Computing kpt #: 333 total cpu time spent up to now is 29.4 secs Computing kpt #: 334 total cpu time spent up to now is 29.4 secs Computing kpt #: 335 total cpu time spent up to now is 29.5 secs Computing kpt #: 336 total cpu time spent up to now is 29.6 secs Computing kpt #: 337 total cpu time spent up to now is 29.7 secs Computing kpt #: 338 total cpu time spent up to now is 29.7 secs Computing kpt #: 339 total cpu time spent up to now is 29.8 secs Computing kpt #: 340 total cpu time spent up to now is 29.9 secs Computing kpt #: 341 total cpu time spent up to now is 29.9 secs Computing kpt #: 342 total cpu time spent up to now is 30.0 secs Computing kpt #: 343 total cpu time spent up to now is 30.1 secs Computing kpt #: 344 total cpu time spent up to now is 30.1 secs Computing kpt #: 345 total cpu time spent up to now is 30.2 secs Computing kpt #: 346 total cpu time spent up to now is 30.3 secs Computing kpt #: 347 total cpu time spent up to now is 30.4 secs Computing kpt #: 348 total cpu time spent up to now is 30.5 secs Computing kpt #: 349 total cpu time spent up to now is 30.6 secs Computing kpt #: 350 total cpu time spent up to now is 30.7 secs Computing kpt #: 351 total cpu time spent up to now is 30.7 secs Computing kpt #: 352 total cpu time spent up to now is 30.8 secs Computing kpt #: 353 total cpu time spent up to now is 30.9 secs Computing kpt #: 354 total cpu time spent up to now is 31.0 secs Computing kpt #: 355 total cpu time spent up to now is 31.0 secs Computing kpt #: 356 total cpu time spent up to now is 31.1 secs Computing kpt #: 357 total cpu time spent up to now is 31.2 secs Computing kpt #: 358 total cpu time spent up to now is 31.4 secs Computing kpt #: 359 total cpu time spent up to now is 31.4 secs Computing kpt #: 360 total cpu time spent up to now is 31.5 secs Computing kpt #: 361 total cpu time spent up to now is 31.6 secs Computing kpt #: 362 total cpu time spent up to now is 31.7 secs Computing kpt #: 363 total cpu time spent up to now is 31.8 secs Computing kpt #: 364 total cpu time spent up to now is 31.8 secs Computing kpt #: 365 total cpu time spent up to now is 31.9 secs Computing kpt #: 366 total cpu time spent up to now is 32.0 secs ethr = 6.25E-08, avg # of iterations = 12.9 total cpu time spent up to now is 32.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3746 -12.3746 -12.3746 -12.3746 -1.5178 -1.5178 9.7237 9.7237 10.0898 10.0898 10.0898 10.0898 10.8420 10.8420 10.8420 10.8420 10.8845 10.8845 11.6191 11.6191 k = 0.0091-0.0052 0.0074 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3748 -12.3748 -12.3747 -12.3747 -1.5165 -1.5165 9.7132 9.7132 10.0702 10.0702 10.0810 10.0810 10.8434 10.8434 10.8518 10.8518 10.8919 10.8919 11.6198 11.6198 k = 0.0182-0.0105 0.0148 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8209 -13.8209 -12.3752 -12.3752 -12.3749 -12.3749 -1.5128 -1.5128 9.6812 9.6812 10.0163 10.0163 10.0560 10.0560 10.8415 10.8415 10.8801 10.8801 10.9191 10.9191 11.6219 11.6219 k = 0.0273-0.0157 0.0223 ( 1363 PWs) bands (ev): -32.8789 -32.8789 -13.8213 -13.8213 -12.3759 -12.3759 -12.3752 -12.3752 -1.5065 -1.5065 9.6263 9.6263 9.9406 9.9406 10.0182 10.0182 10.8324 10.8324 10.9241 10.9241 10.9664 10.9664 11.6255 11.6255 k = 0.0364-0.0210 0.0297 ( 1363 PWs) bands (ev): -32.8788 -32.8788 -13.8218 -13.8218 -12.3770 -12.3770 -12.3756 -12.3756 -1.4978 -1.4978 9.5465 9.5465 9.8575 9.8575 9.9714 9.9714 10.8175 10.8175 10.9810 10.9810 11.0287 11.0287 11.6305 11.6305 k = 0.0455-0.0262 0.0371 ( 1363 PWs) bands (ev): -32.8786 -32.8786 -13.8226 -13.8226 -12.3783 -12.3783 -12.3761 -12.3761 -1.4866 -1.4866 9.4416 9.4416 9.7774 9.7774 9.9190 9.9190 10.7976 10.7976 11.0482 11.0482 11.1020 11.1020 11.6369 11.6369 k = 0.0545-0.0315 0.0445 ( 1367 PWs) bands (ev): -32.8785 -32.8785 -13.8234 -13.8234 -12.3799 -12.3799 -12.3768 -12.3768 -1.4731 -1.4731 9.3157 9.3157 9.7039 9.7039 9.8633 9.8633 10.7734 10.7734 11.1239 11.1239 11.1834 11.1834 11.6447 11.6447 k = 0.0636-0.0367 0.0520 ( 1367 PWs) bands (ev): -32.8783 -32.8783 -13.8244 -13.8244 -12.3817 -12.3817 -12.3775 -12.3775 -1.4573 -1.4573 9.1754 9.1754 9.6363 9.6363 9.8060 9.8060 10.7452 10.7452 11.2064 11.2064 11.2710 11.2710 11.6540 11.6540 k = 0.0727-0.0420 0.0594 ( 1359 PWs) bands (ev): -32.8781 -32.8781 -13.8256 -13.8256 -12.3838 -12.3838 -12.3784 -12.3784 -1.4393 -1.4393 9.0267 9.0267 9.5726 9.5726 9.7483 9.7483 10.7133 10.7133 11.2945 11.2945 11.3634 11.3634 11.6647 11.6647 k = 0.0818-0.0472 0.0668 ( 1359 PWs) bands (ev): -32.8778 -32.8778 -13.8269 -13.8269 -12.3862 -12.3862 -12.3794 -12.3794 -1.4192 -1.4192 8.8736 8.8736 9.5118 9.5118 9.6910 9.6910 10.6780 10.6780 11.3873 11.3873 11.4596 11.4596 11.6770 11.6770 k = 0.0909-0.0525 0.0742 ( 1343 PWs) bands (ev): -32.8775 -32.8775 -13.8283 -13.8283 -12.3888 -12.3888 -12.3805 -12.3805 -1.3970 -1.3970 8.7189 8.7189 9.4534 9.4534 9.6346 9.6346 10.6395 10.6395 11.4839 11.4839 11.5583 11.5583 11.6913 11.6913 k = 0.1000-0.0577 0.0816 ( 1343 PWs) bands (ev): -32.8772 -32.8772 -13.8299 -13.8299 -12.3916 -12.3916 -12.3817 -12.3817 -1.3730 -1.3730 8.5645 8.5645 9.3969 9.3969 9.5796 9.5796 10.5983 10.5983 11.5836 11.5836 11.6557 11.6557 11.7111 11.7111 k = 0.1091-0.0630 0.0891 ( 1343 PWs) bands (ev): -32.8769 -32.8769 -13.8316 -13.8316 -12.3947 -12.3947 -12.3830 -12.3830 -1.3472 -1.3472 8.4117 8.4117 9.3425 9.3425 9.5261 9.5261 10.5545 10.5545 11.6861 11.6861 11.7114 11.7114 11.7760 11.7760 k = 0.1182-0.0682 0.0965 ( 1347 PWs) bands (ev): -32.8765 -32.8765 -13.8334 -13.8334 -12.3979 -12.3979 -12.3844 -12.3844 -1.3197 -1.3197 8.2615 8.2615 9.2900 9.2900 9.4746 9.4746 10.5086 10.5086 11.7325 11.7325 11.7908 11.7908 11.8786 11.8786 k = 0.1273-0.0735 0.1039 ( 1355 PWs) bands (ev): -32.8762 -32.8762 -13.8353 -13.8353 -12.4013 -12.4013 -12.3859 -12.3859 -1.2908 -1.2908 8.1148 8.1148 9.2396 9.2396 9.4250 9.4250 10.4608 10.4608 11.7516 11.7516 11.8972 11.8972 11.9858 11.9858 k = 0.1364-0.0787 0.1113 ( 1343 PWs) bands (ev): -32.8758 -32.8758 -13.8373 -13.8373 -12.4049 -12.4049 -12.3874 -12.3874 -1.2606 -1.2606 7.9720 7.9720 9.1912 9.1912 9.3775 9.3775 10.4113 10.4113 11.7713 11.7713 12.0049 12.0049 12.0947 12.0947 k = 0.1455-0.0840 0.1188 ( 1343 PWs) bands (ev): -32.8754 -32.8754 -13.8395 -13.8395 -12.4086 -12.4086 -12.3891 -12.3891 -1.2292 -1.2292 7.8337 7.8337 9.1449 9.1449 9.3321 9.3321 10.3605 10.3605 11.7920 11.7920 12.1137 12.1137 12.2046 12.2046 k = 0.1545-0.0892 0.1262 ( 1335 PWs) bands (ev): -32.8749 -32.8749 -13.8417 -13.8417 -12.4125 -12.4125 -12.3908 -12.3908 -1.1968 -1.1968 7.7004 7.7004 9.1008 9.1008 9.2890 9.2890 10.3086 10.3086 11.8136 11.8136 12.2229 12.2229 12.3149 12.3149 k = 0.1636-0.0945 0.1336 ( 1335 PWs) bands (ev): -32.8745 -32.8745 -13.8439 -13.8439 -12.4164 -12.4164 -12.3926 -12.3926 -1.1637 -1.1637 7.5724 7.5724 9.0588 9.0588 9.2481 9.2481 10.2559 10.2559 11.8362 11.8362 12.3324 12.3324 12.4254 12.4254 k = 0.1727-0.0997 0.1410 ( 1335 PWs) bands (ev): -32.8741 -32.8741 -13.8463 -13.8463 -12.4205 -12.4205 -12.3944 -12.3944 -1.1300 -1.1300 7.4499 7.4499 9.0189 9.0189 9.2095 9.2095 10.2026 10.2026 11.8597 11.8597 12.4416 12.4416 12.5355 12.5355 k = 0.1818-0.1050 0.1485 ( 1343 PWs) bands (ev): -32.8737 -32.8737 -13.8487 -13.8487 -12.4247 -12.4247 -12.3963 -12.3963 -1.0959 -1.0959 7.3334 7.3334 8.9813 8.9813 9.1731 9.1731 10.1489 10.1489 11.8841 11.8841 12.5500 12.5500 12.6449 12.6449 k = 0.1909-0.1102 0.1559 ( 1343 PWs) bands (ev): -32.8732 -32.8732 -13.8512 -13.8512 -12.4289 -12.4289 -12.3983 -12.3983 -1.0616 -1.0616 7.2230 7.2230 8.9458 8.9458 9.1390 9.1390 10.0951 10.0951 11.9094 11.9094 12.6573 12.6573 12.7532 12.7532 k = 0.2000-0.1155 0.1633 ( 1343 PWs) bands (ev): -32.8727 -32.8727 -13.8537 -13.8537 -12.4331 -12.4331 -12.4003 -12.4003 -1.0274 -1.0274 7.1189 7.1189 8.9125 8.9125 9.1071 9.1071 10.0413 10.0413 11.9354 11.9354 12.7628 12.7628 12.8598 12.8598 k = 0.2091-0.1207 0.1707 ( 1343 PWs) bands (ev): -32.8722 -32.8722 -13.8562 -13.8562 -12.4374 -12.4374 -12.4023 -12.4023 -0.9933 -0.9933 7.0214 7.0214 8.8812 8.8812 9.0775 9.0775 9.9877 9.9877 11.9622 11.9622 12.8658 12.8658 12.9644 12.9644 k = 0.2182-0.1260 0.1781 ( 1343 PWs) bands (ev): -32.8717 -32.8717 -13.8588 -13.8588 -12.4417 -12.4417 -12.4044 -12.4044 -0.9597 -0.9597 6.9307 6.9307 8.8521 8.8521 9.0500 9.0500 9.9345 9.9345 11.9896 11.9896 12.9656 12.9656 13.0664 13.0664 k = 0.2273-0.1312 0.1856 ( 1343 PWs) bands (ev): -32.8712 -32.8712 -13.8614 -13.8614 -12.4460 -12.4460 -12.4065 -12.4065 -0.9268 -0.9268 6.8468 6.8468 8.8251 8.8251 9.0246 9.0246 9.8819 9.8819 12.0176 12.0176 13.0608 13.0608 13.1598 13.1598 k = 0.2364-0.1365 0.1930 ( 1343 PWs) bands (ev): -32.8707 -32.8707 -13.8640 -13.8640 -12.4503 -12.4503 -12.4086 -12.4086 -0.8946 -0.8946 6.7699 6.7699 8.8000 8.8000 9.0014 9.0014 9.8299 9.8299 12.0462 12.0462 13.1491 13.1491 13.2242 13.2242 k = 0.2455-0.1417 0.2004 ( 1335 PWs) bands (ev): -32.8702 -32.8702 -13.8666 -13.8666 -12.4545 -12.4545 -12.4107 -12.4107 -0.8635 -0.8635 6.7000 6.7000 8.7770 8.7770 8.9802 8.9802 9.7788 9.7788 12.0751 12.0751 13.2280 13.2280 13.2950 13.2950 k = 0.2545-0.1470 0.2078 ( 1331 PWs) bands (ev): -32.8696 -32.8696 -13.8691 -13.8691 -12.4587 -12.4587 -12.4128 -12.4128 -0.8335 -0.8335 6.6373 6.6373 8.7558 8.7558 8.9609 8.9609 9.7286 9.7286 12.1044 12.1044 13.2981 13.2981 13.3711 13.3711 k = 0.2636-0.1522 0.2153 ( 1335 PWs) bands (ev): -32.8692 -32.8692 -13.8717 -13.8717 -12.4629 -12.4629 -12.4149 -12.4149 -0.8048 -0.8048 6.5818 6.5818 8.7366 8.7366 8.9436 8.9436 9.6794 9.6794 12.1339 12.1339 13.3631 13.3631 13.4480 13.4480 k = 0.2727-0.1575 0.2227 ( 1335 PWs) bands (ev): -32.8686 -32.8686 -13.8742 -13.8742 -12.4670 -12.4670 -12.4171 -12.4171 -0.7776 -0.7776 6.5333 6.5333 8.7191 8.7191 8.9280 8.9280 9.6315 9.6315 12.1636 12.1636 13.4257 13.4257 13.5226 13.5226 k = 0.2818-0.1627 0.2301 ( 1343 PWs) bands (ev): -32.8682 -32.8682 -13.8767 -13.8767 -12.4710 -12.4710 -12.4192 -12.4192 -0.7520 -0.7520 6.4919 6.4919 8.7033 8.7033 8.9143 8.9143 9.5848 9.5848 12.1934 12.1934 13.4873 13.4873 13.5929 13.5929 k = 0.2909-0.1680 0.2375 ( 1343 PWs) bands (ev): -32.8677 -32.8677 -13.8792 -13.8792 -12.4749 -12.4749 -12.4212 -12.4212 -0.7280 -0.7280 6.4575 6.4575 8.6892 8.6892 8.9022 8.9022 9.5394 9.5394 12.2231 12.2231 13.5481 13.5481 13.6582 13.6582 k = 0.3000-0.1732 0.2449 ( 1335 PWs) bands (ev): -32.8672 -32.8672 -13.8816 -13.8816 -12.4787 -12.4787 -12.4233 -12.4233 -0.7057 -0.7057 6.4298 6.4298 8.6766 8.6766 8.8918 8.8918 9.4955 9.4955 12.2527 12.2527 13.6080 13.6080 13.7181 13.7181 k = 0.3091-0.1785 0.2524 ( 1343 PWs) bands (ev): -32.8667 -32.8667 -13.8840 -13.8840 -12.4824 -12.4824 -12.4253 -12.4253 -0.6853 -0.6853 6.4087 6.4087 8.6656 8.6656 8.8828 8.8828 9.4531 9.4531 12.2821 12.2821 13.6666 13.6666 13.7724 13.7724 k = 0.3182-0.1837 0.2598 ( 1343 PWs) bands (ev): -32.8663 -32.8663 -13.8862 -13.8862 -12.4859 -12.4859 -12.4272 -12.4272 -0.6666 -0.6666 6.3940 6.3940 8.6559 8.6559 8.8752 8.8752 9.4123 9.4123 12.3111 12.3111 13.7234 13.7234 13.8215 13.8215 k = 0.3273-0.1890 0.2672 ( 1347 PWs) bands (ev): -32.8658 -32.8658 -13.8885 -13.8885 -12.4894 -12.4894 -12.4291 -12.4291 -0.6497 -0.6497 6.3853 6.3853 8.6476 8.6476 8.8690 8.8690 9.3731 9.3731 12.3397 12.3397 13.7773 13.7773 13.8659 13.8659 k = 0.3364-0.1942 0.2746 ( 1347 PWs) bands (ev): -32.8654 -32.8654 -13.8906 -13.8906 -12.4927 -12.4927 -12.4310 -12.4310 -0.6346 -0.6346 6.3823 6.3823 8.6405 8.6405 8.8640 8.8640 9.3356 9.3356 12.3677 12.3677 13.8266 13.8266 13.9070 13.9070 k = 0.3455-0.1994 0.2821 ( 1343 PWs) bands (ev): -32.8649 -32.8649 -13.8927 -13.8927 -12.4958 -12.4958 -12.4328 -12.4328 -0.6212 -0.6212 6.3846 6.3846 8.6345 8.6345 8.8600 8.8600 9.2999 9.2999 12.3950 12.3950 13.8693 13.8693 13.9463 13.9463 k = 0.3545-0.2047 0.2895 ( 1343 PWs) bands (ev): -32.8645 -32.8645 -13.8946 -13.8946 -12.4988 -12.4988 -12.4345 -12.4345 -0.6095 -0.6095 6.3917 6.3917 8.6296 8.6296 8.8571 8.8571 9.2660 9.2660 12.4216 12.4216 13.9036 13.9036 13.9850 13.9850 k = 0.3636-0.2099 0.2969 ( 1347 PWs) bands (ev): -32.8642 -32.8642 -13.8965 -13.8965 -12.5016 -12.5016 -12.4361 -12.4361 -0.5993 -0.5993 6.4031 6.4031 8.6256 8.6256 8.8551 8.8551 9.2339 9.2339 12.4472 12.4472 13.9293 13.9293 14.0210 14.0210 k = 0.3727-0.2152 0.3043 ( 1347 PWs) bands (ev): -32.8638 -32.8638 -13.8983 -13.8983 -12.5043 -12.5043 -12.4377 -12.4377 -0.5906 -0.5906 6.4183 6.4183 8.6224 8.6224 8.8539 8.8539 9.2038 9.2038 12.4718 12.4718 13.9479 13.9479 14.0327 14.0327 k = 0.3818-0.2204 0.3118 ( 1351 PWs) bands (ev): -32.8634 -32.8634 -13.8999 -13.8999 -12.5068 -12.5068 -12.4392 -12.4392 -0.5832 -0.5832 6.4367 6.4367 8.6200 8.6200 8.8533 8.8533 9.1756 9.1756 12.4953 12.4953 13.9609 13.9609 14.0405 14.0405 k = 0.3909-0.2257 0.3192 ( 1351 PWs) bands (ev): -32.8631 -32.8631 -13.9015 -13.9015 -12.5092 -12.5092 -12.4406 -12.4406 -0.5771 -0.5771 6.4576 6.4576 8.6182 8.6182 8.8533 8.8533 9.1493 9.1493 12.5176 12.5176 13.9694 13.9694 14.0449 14.0449 k = 0.4000-0.2309 0.3266 ( 1347 PWs) bands (ev): -32.8628 -32.8628 -13.9030 -13.9030 -12.5113 -12.5113 -12.4419 -12.4419 -0.5721 -0.5721 6.4804 6.4804 8.6170 8.6170 8.8538 8.8538 9.1250 9.1250 12.5386 12.5386 13.9745 13.9745 14.0466 14.0466 k = 0.4091-0.2362 0.3340 ( 1347 PWs) bands (ev): -32.8625 -32.8625 -13.9043 -13.9043 -12.5133 -12.5133 -12.4431 -12.4431 -0.5680 -0.5680 6.5044 6.5044 8.6162 8.6162 8.8546 8.8546 9.1028 9.1028 12.5581 12.5581 13.9768 13.9768 14.0461 14.0461 k = 0.4182-0.2414 0.3414 ( 1347 PWs) bands (ev): -32.8622 -32.8622 -13.9055 -13.9055 -12.5151 -12.5151 -12.4442 -12.4442 -0.5648 -0.5648 6.5289 6.5289 8.6158 8.6158 8.8557 8.8557 9.0826 9.0826 12.5760 12.5760 13.9771 13.9771 14.0438 14.0438 k = 0.4273-0.2467 0.3489 ( 1339 PWs) bands (ev): -32.8619 -32.8619 -13.9066 -13.9066 -12.5167 -12.5167 -12.4452 -12.4452 -0.5623 -0.5623 6.5532 6.5532 8.6157 8.6157 8.8570 8.8570 9.0645 9.0645 12.5924 12.5924 13.9759 13.9759 14.0212 14.0213 k = 0.4364-0.2519 0.3563 ( 1338 PWs) bands (ev): -32.8617 -32.8617 -13.9076 -13.9076 -12.5181 -12.5181 -12.4461 -12.4461 -0.5604 -0.5604 6.5767 6.5767 8.6158 8.6158 8.8583 8.8583 9.0484 9.0484 12.6070 12.6070 13.9721 13.9721 13.9740 13.9740 k = 0.4455-0.2572 0.3637 ( 1338 PWs) bands (ev): -32.8615 -32.8615 -13.9084 -13.9084 -12.5194 -12.5194 -12.4468 -12.4468 -0.5590 -0.5590 6.5986 6.5986 8.6161 8.6161 8.8597 8.8597 9.0345 9.0345 12.6199 12.6199 13.9210 13.9210 13.9708 13.9708 k = 0.4545-0.2624 0.3711 ( 1338 PWs) bands (ev): -32.8614 -32.8614 -13.9092 -13.9092 -12.5204 -12.5204 -12.4475 -12.4475 -0.5580 -0.5580 6.6183 6.6183 8.6164 8.6164 8.8610 8.8610 9.0227 9.0227 12.6308 12.6308 13.8712 13.8712 13.9678 13.9678 k = 0.4636-0.2677 0.3786 ( 1346 PWs) bands (ev): -32.8613 -32.8613 -13.9098 -13.9098 -12.5213 -12.5213 -12.4480 -12.4480 -0.5573 -0.5573 6.6353 6.6353 8.6168 8.6168 8.8621 8.8621 9.0130 9.0130 12.6399 12.6399 13.8267 13.8267 13.9649 13.9649 k = 0.4727-0.2729 0.3860 ( 1350 PWs) bands (ev): -32.8612 -32.8612 -13.9102 -13.9102 -12.5220 -12.5220 -12.4485 -12.4485 -0.5569 -0.5569 6.6490 6.6490 8.6171 8.6171 8.8630 8.8630 9.0054 9.0054 12.6470 12.6470 13.7899 13.7899 13.9624 13.9624 k = 0.4818-0.2782 0.3934 ( 1350 PWs) bands (ev): -32.8612 -32.8612 -13.9106 -13.9106 -12.5225 -12.5225 -12.4488 -12.4488 -0.5566 -0.5566 6.6592 6.6592 8.6173 8.6173 8.8637 8.8637 9.0000 9.0000 12.6521 12.6521 13.7625 13.7625 13.9604 13.9604 k = 0.4909-0.2834 0.4008 ( 1350 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5228 -12.5228 -12.4489 -12.4489 -0.5564 -0.5564 6.6654 6.6654 8.6175 8.6175 8.8642 8.8642 8.9968 8.9968 12.6552 12.6552 13.7457 13.7457 13.9592 13.9592 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -32.8612 -32.8612 -13.9108 -13.9108 -12.5229 -12.5229 -12.4490 -12.4490 -0.5564 -0.5564 6.6675 6.6675 8.6176 8.6176 8.8643 8.8643 8.9957 8.9957 12.6562 12.6562 13.7399 13.7399 13.9588 13.9588 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -32.8612 -32.8612 -13.9108 -13.9108 -12.5229 -12.5229 -12.4490 -12.4490 -0.5564 -0.5564 6.6675 6.6675 8.6176 8.6176 8.8643 8.8643 8.9957 8.9957 12.6562 12.6562 13.7399 13.7399 13.9588 13.9588 k = 0.5000-0.2784 0.4155 ( 1354 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5228 -12.5228 -12.4491 -12.4491 -0.5557 -0.5557 6.6679 6.6679 8.6023 8.6023 8.8344 8.8344 9.0360 9.0360 12.6618 12.6618 13.7446 13.7446 13.9581 13.9581 k = 0.5000-0.2681 0.4228 ( 1354 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5227 -12.5227 -12.4493 -12.4493 -0.5535 -0.5535 6.6690 6.6690 8.5599 8.5599 8.7832 8.7832 9.1152 9.1152 12.6782 12.6782 13.7585 13.7585 13.9559 13.9559 k = 0.5000-0.2577 0.4301 ( 1350 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5225 -12.5225 -12.4495 -12.4495 -0.5499 -0.5499 6.6710 6.6710 8.4988 8.4988 8.7293 8.7293 9.2070 9.2070 12.7042 12.7042 13.7816 13.7816 13.9517 13.9517 k = 0.5000-0.2474 0.4374 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9109 -13.9109 -12.5223 -12.5223 -12.4500 -12.4500 -0.5449 -0.5449 6.6737 6.6737 8.4276 8.4276 8.6714 8.6714 9.3054 9.3054 12.7379 12.7379 13.8135 13.8135 13.9451 13.9451 k = 0.5000-0.2371 0.4447 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9109 -13.9109 -12.5220 -12.5220 -12.4505 -12.4505 -0.5385 -0.5385 6.6773 6.6773 8.3517 8.3517 8.6073 8.6073 9.4084 9.4084 12.7770 12.7770 13.8530 13.8530 13.9362 13.9362 k = 0.5000-0.2268 0.4520 ( 1340 PWs) bands (ev): -32.8610 -32.8610 -13.9109 -13.9109 -12.5216 -12.5216 -12.4511 -12.4511 -0.5309 -0.5309 6.6817 6.6817 8.2742 8.2742 8.5368 8.5368 9.5150 9.5150 12.8192 12.8192 13.8914 13.8914 13.9310 13.9310 k = 0.5000-0.2165 0.4593 ( 1340 PWs) bands (ev): -32.8610 -32.8610 -13.9109 -13.9109 -12.5211 -12.5211 -12.4519 -12.4519 -0.5221 -0.5221 6.6869 6.6869 8.1966 8.1966 8.4604 8.4604 9.6246 9.6246 12.8624 12.8624 13.8914 13.8914 13.9614 13.9614 k = 0.5000-0.2062 0.4666 ( 1336 PWs) bands (ev): -32.8610 -32.8610 -13.9110 -13.9110 -12.5206 -12.5206 -12.4527 -12.4527 -0.5122 -0.5122 6.6930 6.6930 8.1197 8.1197 8.3793 8.3793 9.7369 9.7369 12.9048 12.9048 13.8698 13.8698 13.9848 13.9848 k = 0.5000-0.1959 0.4739 ( 1336 PWs) bands (ev): -32.8610 -32.8610 -13.9110 -13.9110 -12.5201 -12.5201 -12.4537 -12.4537 -0.5013 -0.5013 6.7000 6.7000 8.0441 8.0441 8.2948 8.2948 9.8516 9.8516 12.9454 12.9454 13.8413 13.8413 13.9880 13.9880 k = 0.5000-0.1856 0.4811 ( 1336 PWs) bands (ev): -32.8610 -32.8610 -13.9111 -13.9111 -12.5194 -12.5194 -12.4547 -12.4547 -0.4896 -0.4896 6.7080 6.7080 7.9698 7.9698 8.2083 8.2083 9.9686 9.9686 12.9834 12.9834 13.8073 13.8073 13.9885 13.9885 k = 0.5000-0.1753 0.4884 ( 1338 PWs) bands (ev): -32.8610 -32.8610 -13.9111 -13.9111 -12.5187 -12.5187 -12.4558 -12.4558 -0.4771 -0.4771 6.7169 6.7169 7.8971 7.8971 8.1210 8.1210 10.0877 10.0877 13.0186 13.0186 13.7678 13.7678 13.9885 13.9885 k = 0.5000-0.1650 0.4957 ( 1338 PWs) bands (ev): -32.8610 -32.8610 -13.9111 -13.9111 -12.5180 -12.5180 -12.4570 -12.4570 -0.4640 -0.4640 6.7267 6.7267 7.8260 7.8260 8.0341 8.0341 10.2086 10.2086 13.0511 13.0511 13.7229 13.7229 13.9884 13.9884 k = 0.5000-0.1546 0.5030 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9112 -13.9112 -12.5172 -12.5172 -12.4582 -12.4582 -0.4505 -0.4505 6.7376 6.7376 7.7564 7.7564 7.9489 7.9489 10.3314 10.3314 13.0810 13.0810 13.6723 13.6723 13.9883 13.9883 k = 0.5000-0.1443 0.5103 ( 1350 PWs) bands (ev): -32.8611 -32.8611 -13.9112 -13.9112 -12.5163 -12.5163 -12.4595 -12.4595 -0.4367 -0.4367 6.7496 6.7496 7.6884 7.6884 7.8662 7.8662 10.4558 10.4558 13.1085 13.1085 13.6160 13.6160 13.9883 13.9883 k = 0.5000-0.1340 0.5176 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9113 -13.9113 -12.5154 -12.5154 -12.4609 -12.4609 -0.4228 -0.4228 6.7627 6.7627 7.6219 7.6219 7.7870 7.7870 10.5817 10.5817 13.1340 13.1340 13.5538 13.5538 13.9882 13.9882 k = 0.5000-0.1237 0.5249 ( 1346 PWs) bands (ev): -32.8611 -32.8611 -13.9113 -13.9113 -12.5145 -12.5145 -12.4622 -12.4622 -0.4089 -0.4089 6.7769 6.7769 7.5571 7.5571 7.7118 7.7118 10.7089 10.7089 13.1574 13.1574 13.4859 13.4859 13.9882 13.9882 k = 0.5000-0.1134 0.5322 ( 1338 PWs) bands (ev): -32.8610 -32.8610 -13.9114 -13.9114 -12.5135 -12.5135 -12.4636 -12.4636 -0.3954 -0.3954 6.7923 6.7923 7.4943 7.4943 7.6411 7.6411 10.8372 10.8372 13.1789 13.1789 13.4122 13.4122 13.9881 13.9881 k = 0.5000-0.1031 0.5395 ( 1336 PWs) bands (ev): -32.8610 -32.8610 -13.9114 -13.9114 -12.5125 -12.5125 -12.4650 -12.4650 -0.3822 -0.3822 6.8089 6.8089 7.4338 7.4338 7.5750 7.5750 10.9665 10.9665 13.1980 13.1980 13.3335 13.3335 13.9880 13.9880 k = 0.5000-0.0928 0.5468 ( 1336 PWs) bands (ev): -32.8610 -32.8610 -13.9115 -13.9115 -12.5115 -12.5115 -12.4664 -12.4664 -0.3696 -0.3696 6.8267 6.8267 7.3763 7.3763 7.5136 7.5136 11.0966 11.0966 13.2087 13.2087 13.2559 13.2559 13.9879 13.9879 k = 0.5000-0.0825 0.5541 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9115 -13.9115 -12.5106 -12.5106 -12.4677 -12.4677 -0.3579 -0.3579 6.8457 6.8457 7.3225 7.3225 7.4566 7.4566 11.2272 11.2272 13.1489 13.1489 13.2417 13.2417 13.9877 13.9878 k = 0.5000-0.0722 0.5613 ( 1346 PWs) bands (ev): -32.8610 -32.8610 -13.9115 -13.9115 -12.5096 -12.5096 -12.4690 -12.4690 -0.3470 -0.3470 6.8659 6.8659 7.2729 7.2729 7.4038 7.4038 11.3582 11.3582 13.0550 13.0550 13.2548 13.2548 13.9875 13.9875 k = 0.5000-0.0619 0.5686 ( 1346 PWs) bands (ev): -32.8610 -32.8610 -13.9116 -13.9116 -12.5087 -12.5087 -12.4702 -12.4702 -0.3373 -0.3373 6.8873 6.8873 7.2281 7.2281 7.3553 7.3553 11.4892 11.4892 12.9543 12.9543 13.2680 13.2680 13.9873 13.9873 k = 0.5000-0.0515 0.5759 ( 1346 PWs) bands (ev): -32.8610 -32.8610 -13.9116 -13.9116 -12.5079 -12.5079 -12.4713 -12.4713 -0.3288 -0.3288 6.9098 6.9098 7.1885 7.1885 7.3110 7.3110 11.6200 11.6200 12.8487 12.8487 13.2797 13.2797 13.9871 13.9871 k = 0.5000-0.0412 0.5832 ( 1346 PWs) bands (ev): -32.8610 -32.8610 -13.9116 -13.9116 -12.5071 -12.5071 -12.4722 -12.4722 -0.3216 -0.3216 6.9331 6.9331 7.1541 7.1541 7.2715 7.2715 11.7503 11.7503 12.7388 12.7388 13.2896 13.2896 13.9868 13.9868 k = 0.5000-0.0309 0.5905 ( 1344 PWs) bands (ev): -32.8610 -32.8610 -13.9117 -13.9117 -12.5065 -12.5065 -12.4730 -12.4730 -0.3160 -0.3160 6.9569 6.9569 7.1247 7.1247 7.2375 7.2375 11.8797 11.8797 12.6251 12.6251 13.2975 13.2975 13.9866 13.9866 k = 0.5000-0.0206 0.5978 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5060 -12.5060 -12.4736 -12.4736 -0.3118 -0.3118 6.9802 6.9802 7.0998 7.0998 7.2106 7.2106 12.0076 12.0076 12.5083 12.5083 13.3033 13.3033 13.9864 13.9864 k = 0.5000-0.0103 0.6051 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5058 -12.5058 -12.4740 -12.4740 -0.3094 -0.3094 7.0005 7.0005 7.0799 7.0799 7.1931 7.1931 12.1326 12.1326 12.3899 12.3899 13.3068 13.3068 13.9863 13.9863 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5057 -12.5057 -12.4741 -12.4741 -0.3085 -0.3085 7.0101 7.0101 7.0708 7.0708 7.1869 7.1869 12.2292 12.2292 12.2955 12.2955 13.3079 13.3079 13.9862 13.9862 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5057 -12.5057 -12.4741 -12.4741 -0.3085 -0.3085 7.0101 7.0101 7.0708 7.0708 7.1869 7.1869 12.2292 12.2292 12.2955 12.2955 13.3079 13.3079 13.9862 13.9862 k = 0.4938 0.0108 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5058 -12.5058 -12.4739 -12.4739 -0.3087 -0.3087 7.0002 7.0002 7.0683 7.0683 7.2011 7.2011 12.1674 12.1674 12.3550 12.3550 13.3113 13.3113 13.9862 13.9862 k = 0.4875 0.0217 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9116 -13.9116 -12.5061 -12.5061 -12.4735 -12.4735 -0.3093 -0.3093 6.9817 6.9817 7.0545 7.0545 7.2387 7.2387 12.0780 12.0780 12.4375 12.4375 13.3215 13.3215 13.9859 13.9860 k = 0.4813 0.0325 0.6124 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9116 -13.9116 -12.5066 -12.5066 -12.4728 -12.4728 -0.3103 -0.3103 6.9615 6.9615 7.0342 7.0342 7.2879 7.2879 11.9840 11.9840 12.5208 12.5208 13.3389 13.3389 13.9854 13.9854 k = 0.4750 0.0433 0.6124 ( 1342 PWs) bands (ev): -32.8611 -32.8611 -13.9115 -13.9115 -12.5073 -12.5073 -12.4718 -12.4718 -0.3116 -0.3116 6.9411 6.9411 7.0122 7.0122 7.3421 7.3421 11.8877 11.8877 12.6032 12.6032 13.3632 13.3632 13.9843 13.9843 k = 0.4688 0.0541 0.6124 ( 1350 PWs) bands (ev): -32.8611 -32.8611 -13.9114 -13.9114 -12.5080 -12.5080 -12.4707 -12.4707 -0.3131 -0.3131 6.9209 6.9209 6.9905 6.9905 7.3988 7.3988 11.7902 11.7902 12.6840 12.6840 13.3941 13.3941 13.9827 13.9827 k = 0.4625 0.0650 0.6124 ( 1350 PWs) bands (ev): -32.8612 -32.8612 -13.9113 -13.9113 -12.5089 -12.5089 -12.4695 -12.4695 -0.3148 -0.3148 6.9012 6.9012 6.9699 6.9699 7.4568 7.4568 11.6925 11.6925 12.7631 12.7631 13.4312 13.4312 13.9803 13.9803 k = 0.4562 0.0758 0.6124 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9112 -13.9112 -12.5098 -12.5098 -12.4682 -12.4682 -0.3166 -0.3166 6.8819 6.8819 6.9507 6.9507 7.5153 7.5153 11.5955 11.5955 12.8401 12.8401 13.4740 13.4740 13.9770 13.9770 k = 0.4500 0.0866 0.6124 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9111 -13.9111 -12.5107 -12.5107 -12.4668 -12.4668 -0.3185 -0.3185 6.8633 6.8633 6.9332 6.9332 7.5736 7.5736 11.5002 11.5002 12.9147 12.9147 13.5216 13.5216 13.9728 13.9728 k = 0.4437 0.0974 0.6124 ( 1348 PWs) bands (ev): -32.8612 -32.8612 -13.9110 -13.9110 -12.5116 -12.5116 -12.4655 -12.4655 -0.3205 -0.3205 6.8454 6.8454 6.9174 6.9174 7.6312 7.6312 11.4074 11.4074 12.9866 12.9866 13.5734 13.5734 13.9675 13.9675 k = 0.4375 0.1083 0.6124 ( 1344 PWs) bands (ev): -32.8612 -32.8612 -13.9109 -13.9109 -12.5125 -12.5125 -12.4641 -12.4641 -0.3225 -0.3225 6.8284 6.8284 6.9033 6.9033 7.6876 7.6876 11.3180 11.3180 13.0556 13.0556 13.6283 13.6283 13.9611 13.9611 k = 0.4313 0.1191 0.6124 ( 1350 PWs) bands (ev): -32.8613 -32.8613 -13.9108 -13.9108 -12.5134 -12.5134 -12.4628 -12.4628 -0.3244 -0.3244 6.8125 6.8125 6.8907 6.8907 7.7420 7.7420 11.2328 11.2328 13.1212 13.1212 13.6852 13.6852 13.9536 13.9536 k = 0.4250 0.1299 0.6124 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9108 -13.9108 -12.5142 -12.5142 -12.4616 -12.4616 -0.3262 -0.3262 6.7979 6.7979 6.8797 6.8797 7.7939 7.7939 11.1529 11.1529 13.1831 13.1831 13.7426 13.7426 13.9452 13.9452 k = 0.4188 0.1407 0.6124 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9107 -13.9107 -12.5149 -12.5149 -12.4605 -12.4605 -0.3279 -0.3279 6.7847 6.7847 6.8702 6.8702 7.8424 7.8424 11.0792 11.0792 13.2409 13.2409 13.7986 13.7986 13.9363 13.9363 k = 0.4125 0.1516 0.6124 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9106 -13.9106 -12.5155 -12.5155 -12.4595 -12.4595 -0.3295 -0.3295 6.7730 6.7730 6.8620 6.8620 7.8868 7.8868 11.0126 11.0126 13.2940 13.2940 13.8499 13.8499 13.9284 13.9284 k = 0.4062 0.1624 0.6124 ( 1335 PWs) bands (ev): -32.8613 -32.8613 -13.9105 -13.9105 -12.5161 -12.5161 -12.4587 -12.4587 -0.3308 -0.3308 6.7629 6.7629 6.8552 6.8552 7.9262 7.9262 10.9541 10.9541 13.3419 13.3419 13.8860 13.8860 13.9307 13.9307 k = 0.4000 0.1732 0.6124 ( 1339 PWs) bands (ev): -32.8613 -32.8613 -13.9105 -13.9105 -12.5166 -12.5166 -12.4579 -12.4579 -0.3320 -0.3320 6.7546 6.7546 6.8496 6.8496 7.9600 7.9600 10.9046 10.9046 13.3835 13.3835 13.8898 13.8898 13.9586 13.9586 k = 0.3937 0.1840 0.6124 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5169 -12.5169 -12.4574 -12.4574 -0.3329 -0.3329 6.7480 6.7480 6.8453 6.8453 7.9872 7.9872 10.8651 10.8651 13.4181 13.4181 13.8822 13.8822 13.9902 13.9902 k = 0.3875 0.1949 0.6124 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5172 -12.5172 -12.4569 -12.4569 -0.3336 -0.3336 6.7433 6.7433 6.8423 6.8423 8.0072 8.0072 10.8362 10.8362 13.4441 13.4441 13.8743 13.8743 14.0146 14.0146 k = 0.3812 0.2057 0.6124 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5173 -12.5173 -12.4567 -12.4567 -0.3340 -0.3340 6.7405 6.7405 6.8405 6.8405 8.0194 8.0194 10.8186 10.8186 13.4605 13.4605 13.8686 13.8686 14.0295 14.0295 k = 0.3750 0.2165 0.6124 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.3750 0.2165 0.6124 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.3685 0.2128 0.6018 ( 1342 PWs) bands (ev): -32.8615 -32.8615 -13.9101 -13.9101 -12.5175 -12.5175 -12.4560 -12.4560 -0.3180 -0.3180 6.6495 6.6495 6.8562 6.8562 7.9787 7.9787 10.9306 10.9306 13.4149 13.4149 13.8476 13.8476 14.0046 14.0046 k = 0.3621 0.2090 0.5913 ( 1342 PWs) bands (ev): -32.8616 -32.8616 -13.9099 -13.9099 -12.5176 -12.5176 -12.4552 -12.4552 -0.3026 -0.3026 6.5616 6.5616 6.8757 6.8757 7.9357 7.9357 11.0516 11.0516 13.3618 13.3618 13.8263 13.8263 13.9717 13.9717 k = 0.3556 0.2053 0.5807 ( 1338 PWs) bands (ev): -32.8616 -32.8616 -13.9096 -13.9096 -12.5178 -12.5178 -12.4541 -12.4541 -0.2882 -0.2882 6.4776 6.4776 6.8970 6.8970 7.8946 7.8946 11.1756 11.1756 13.3069 13.3069 13.8028 13.8028 13.9361 13.9361 k = 0.3491 0.2016 0.5701 ( 1338 PWs) bands (ev): -32.8618 -32.8618 -13.9092 -13.9092 -12.5180 -12.5180 -12.4529 -12.4529 -0.2748 -0.2748 6.3982 6.3982 6.9198 6.9198 7.8558 7.8558 11.3028 11.3028 13.2505 13.2505 13.7769 13.7769 13.8982 13.8982 k = 0.3427 0.1978 0.5596 ( 1328 PWs) bands (ev): -32.8618 -32.8618 -13.9087 -13.9087 -12.5182 -12.5182 -12.4515 -12.4515 -0.2628 -0.2628 6.3238 6.3238 6.9440 6.9440 7.8193 7.8193 11.4328 11.4328 13.1925 13.1925 13.7484 13.7484 13.8583 13.8583 k = 0.3362 0.1941 0.5490 ( 1320 PWs) bands (ev): -32.8619 -32.8619 -13.9082 -13.9082 -12.5183 -12.5183 -12.4499 -12.4499 -0.2524 -0.2524 6.2547 6.2547 6.9697 6.9697 7.7853 7.7853 11.5657 11.5657 13.1332 13.1332 13.7174 13.7174 13.8167 13.8167 k = 0.3297 0.1904 0.5385 ( 1324 PWs) bands (ev): -32.8621 -32.8621 -13.9076 -13.9076 -12.5184 -12.5184 -12.4482 -12.4482 -0.2438 -0.2438 6.1913 6.1913 6.9968 6.9968 7.7540 7.7540 11.7013 11.7013 13.0728 13.0728 13.6838 13.6838 13.7735 13.7735 k = 0.3233 0.1866 0.5279 ( 1326 PWs) bands (ev): -32.8623 -32.8623 -13.9070 -13.9070 -12.5184 -12.5184 -12.4464 -12.4464 -0.2371 -0.2371 6.1338 6.1338 7.0253 7.0253 7.7253 7.7253 11.8393 11.8393 13.0112 13.0112 13.6475 13.6475 13.7289 13.7289 k = 0.3168 0.1829 0.5173 ( 1330 PWs) bands (ev): -32.8625 -32.8625 -13.9062 -13.9062 -12.5183 -12.5183 -12.4445 -12.4445 -0.2325 -0.2325 6.0825 6.0825 7.0554 7.0554 7.6996 7.6996 11.9794 11.9794 12.9488 12.9488 13.6087 13.6087 13.6830 13.6830 k = 0.3103 0.1792 0.5068 ( 1330 PWs) bands (ev): -32.8627 -32.8627 -13.9054 -13.9054 -12.5180 -12.5180 -12.4425 -12.4425 -0.2303 -0.2303 6.0376 6.0376 7.0869 7.0869 7.6768 7.6768 12.1211 12.1211 12.8856 12.8856 13.5675 13.5675 13.6360 13.6360 k = 0.3039 0.1754 0.4962 ( 1332 PWs) bands (ev): -32.8629 -32.8629 -13.9045 -13.9045 -12.5176 -12.5176 -12.4403 -12.4403 -0.2306 -0.2306 5.9994 5.9994 7.1199 7.1199 7.6570 7.6570 12.2639 12.2639 12.8218 12.8218 13.5242 13.5242 13.5877 13.5877 k = 0.2974 0.1717 0.4857 ( 1336 PWs) bands (ev): -32.8632 -32.8632 -13.9035 -13.9035 -12.5171 -12.5171 -12.4382 -12.4382 -0.2335 -0.2335 5.9680 5.9680 7.1545 7.1545 7.6404 7.6404 12.4070 12.4070 12.7575 12.7575 13.4789 13.4789 13.5384 13.5384 k = 0.2909 0.1680 0.4751 ( 1340 PWs) bands (ev): -32.8635 -32.8635 -13.9024 -13.9024 -12.5163 -12.5163 -12.4360 -12.4360 -0.2390 -0.2390 5.9436 5.9436 7.1906 7.1906 7.6271 7.6271 12.5492 12.5492 12.6931 12.6931 13.4320 13.4320 13.4879 13.4879 k = 0.2845 0.1642 0.4646 ( 1338 PWs) bands (ev): -32.8637 -32.8637 -13.9012 -13.9012 -12.5154 -12.5154 -12.4337 -12.4337 -0.2474 -0.2474 5.9263 5.9263 7.2283 7.2283 7.6171 7.6171 12.6261 12.6261 12.6917 12.6917 13.3841 13.3841 13.4364 13.4364 k = 0.2780 0.1605 0.4540 ( 1336 PWs) bands (ev): -32.8640 -32.8640 -13.8999 -13.8999 -12.5142 -12.5142 -12.4314 -12.4314 -0.2586 -0.2586 5.9163 5.9163 7.2674 7.2674 7.6105 7.6105 12.5621 12.5621 12.8266 12.8266 13.3360 13.3360 13.3841 13.3841 k = 0.2716 0.1568 0.4434 ( 1336 PWs) bands (ev): -32.8643 -32.8643 -13.8985 -13.8985 -12.5128 -12.5128 -12.4291 -12.4291 -0.2727 -0.2727 5.9136 5.9136 7.3081 7.3081 7.6075 7.6075 12.4971 12.4971 12.9537 12.9537 13.2894 13.2894 13.3316 13.3316 k = 0.2651 0.1530 0.4329 ( 1336 PWs) bands (ev): -32.8646 -32.8646 -13.8970 -13.8970 -12.5113 -12.5113 -12.4268 -12.4268 -0.2897 -0.2897 5.9181 5.9181 7.3501 7.3501 7.6082 7.6082 12.4323 12.4323 13.0603 13.0603 13.2493 13.2493 13.2835 13.2835 k = 0.2586 0.1493 0.4223 ( 1344 PWs) bands (ev): -32.8650 -32.8650 -13.8954 -13.8954 -12.5095 -12.5095 -12.4245 -12.4245 -0.3095 -0.3095 5.9300 5.9300 7.3934 7.3934 7.6128 7.6128 12.3676 12.3676 13.1068 13.1068 13.2097 13.2097 13.2818 13.2818 k = 0.2522 0.1456 0.4118 ( 1340 PWs) bands (ev): -32.8653 -32.8653 -13.8937 -13.8937 -12.5074 -12.5074 -12.4222 -12.4222 -0.3320 -0.3320 5.9491 5.9491 7.4378 7.4378 7.6215 7.6215 12.3033 12.3033 13.0821 13.0821 13.1573 13.1573 13.3467 13.3467 k = 0.2457 0.1418 0.4012 ( 1340 PWs) bands (ev): -32.8657 -32.8657 -13.8919 -13.8919 -12.5052 -12.5052 -12.4199 -12.4199 -0.3572 -0.3572 5.9754 5.9754 7.4827 7.4827 7.6348 7.6348 12.2395 12.2395 13.0345 13.0345 13.1019 13.1019 13.4150 13.4150 k = 0.2392 0.1381 0.3907 ( 1344 PWs) bands (ev): -32.8661 -32.8661 -13.8900 -13.8900 -12.5027 -12.5027 -12.4176 -12.4176 -0.3849 -0.3849 6.0088 6.0088 7.5276 7.5276 7.6535 7.6535 12.1762 12.1762 12.9803 12.9803 13.0458 13.0458 13.4634 13.4634 k = 0.2328 0.1344 0.3801 ( 1336 PWs) bands (ev): -32.8664 -32.8664 -13.8880 -13.8880 -12.5000 -12.5000 -12.4154 -12.4154 -0.4150 -0.4150 6.0493 6.0493 7.5714 7.5714 7.6786 7.6786 12.1137 12.1137 12.9231 12.9231 12.9895 12.9895 13.4846 13.4846 k = 0.2263 0.1307 0.3695 ( 1336 PWs) bands (ev): -32.8669 -32.8669 -13.8859 -13.8859 -12.4970 -12.4970 -12.4132 -12.4132 -0.4474 -0.4474 6.0965 6.0965 7.6128 7.6128 7.7113 7.7113 12.0519 12.0519 12.8639 12.8639 12.9334 12.9334 13.4772 13.4772 k = 0.2198 0.1269 0.3590 ( 1334 PWs) bands (ev): -32.8673 -32.8673 -13.8838 -13.8838 -12.4939 -12.4939 -12.4110 -12.4110 -0.4818 -0.4818 6.1504 6.1504 7.6514 7.6514 7.7522 7.7522 11.9910 11.9910 12.8031 12.8031 12.8773 12.8773 13.4439 13.4439 k = 0.2134 0.1232 0.3484 ( 1342 PWs) bands (ev): -32.8677 -32.8677 -13.8816 -13.8816 -12.4905 -12.4905 -12.4089 -12.4089 -0.5180 -0.5180 6.2107 6.2107 7.6884 7.6884 7.8000 7.8000 11.9310 11.9310 12.7413 12.7413 12.8214 12.8214 13.3895 13.3895 k = 0.2069 0.1195 0.3379 ( 1342 PWs) bands (ev): -32.8682 -32.8682 -13.8793 -13.8793 -12.4870 -12.4870 -12.4069 -12.4069 -0.5559 -0.5559 6.2774 6.2774 7.7254 7.7254 7.8532 7.8532 11.8721 11.8721 12.6786 12.6786 12.7654 12.7654 13.3194 13.3194 k = 0.2004 0.1157 0.3273 ( 1344 PWs) bands (ev): -32.8686 -32.8686 -13.8769 -13.8769 -12.4832 -12.4832 -12.4049 -12.4049 -0.5951 -0.5951 6.3502 6.3502 7.7638 7.7638 7.9102 7.9102 11.8144 11.8144 12.6151 12.6151 12.7092 12.7092 13.2386 13.2386 k = 0.1940 0.1120 0.3167 ( 1344 PWs) bands (ev): -32.8691 -32.8691 -13.8745 -13.8745 -12.4793 -12.4793 -12.4029 -12.4029 -0.6356 -0.6356 6.4288 6.4288 7.8045 7.8045 7.9701 7.9701 11.7578 11.7578 12.5512 12.5512 12.6525 12.6525 13.1511 13.1511 k = 0.1875 0.1083 0.3062 ( 1350 PWs) bands (ev): -32.8696 -32.8696 -13.8720 -13.8720 -12.4752 -12.4752 -12.4010 -12.4010 -0.6771 -0.6771 6.5132 6.5132 7.8479 7.8479 8.0326 8.0326 11.7025 11.7025 12.4870 12.4870 12.5950 12.5950 13.0602 13.0602 k = 0.1810 0.1045 0.2956 ( 1350 PWs) bands (ev): -32.8701 -32.8701 -13.8695 -13.8695 -12.4710 -12.4710 -12.3992 -12.3992 -0.7194 -0.7194 6.6029 6.6029 7.8944 7.8944 8.0973 8.0973 11.6485 11.6485 12.4225 12.4225 12.5362 12.5362 12.9686 12.9686 k = 0.1746 0.1008 0.2851 ( 1354 PWs) bands (ev): -32.8706 -32.8706 -13.8670 -13.8670 -12.4667 -12.4667 -12.3974 -12.3974 -0.7622 -0.7622 6.6979 6.6979 7.9440 7.9440 8.1639 8.1639 11.5959 11.5959 12.3578 12.3578 12.4756 12.4756 12.8783 12.8783 k = 0.1681 0.0971 0.2745 ( 1354 PWs) bands (ev): -32.8710 -32.8710 -13.8644 -13.8644 -12.4622 -12.4622 -12.3957 -12.3957 -0.8053 -0.8053 6.7979 6.7979 7.9969 7.9969 8.2323 8.2323 11.5448 11.5448 12.2931 12.2931 12.4127 12.4127 12.7912 12.7912 k = 0.1616 0.0933 0.2640 ( 1354 PWs) bands (ev): -32.8715 -32.8715 -13.8618 -13.8618 -12.4576 -12.4576 -12.3940 -12.3940 -0.8486 -0.8486 6.9026 6.9026 8.0530 8.0530 8.3024 8.3024 11.4952 11.4952 12.2283 12.2283 12.3469 12.3469 12.7086 12.7086 k = 0.1552 0.0896 0.2534 ( 1353 PWs) bands (ev): -32.8720 -32.8720 -13.8592 -13.8592 -12.4529 -12.4529 -12.3925 -12.3925 -0.8918 -0.8918 7.0119 7.0119 8.1125 8.1125 8.3741 8.3741 11.4471 11.4471 12.1634 12.1634 12.2780 12.2780 12.6317 12.6317 k = 0.1487 0.0859 0.2428 ( 1353 PWs) bands (ev): -32.8724 -32.8724 -13.8567 -13.8567 -12.4482 -12.4482 -12.3910 -12.3910 -0.9347 -0.9347 7.1255 7.1255 8.1752 8.1752 8.4473 8.4473 11.4007 11.4007 12.0986 12.0986 12.2061 12.2061 12.5607 12.5607 k = 0.1422 0.0821 0.2323 ( 1353 PWs) bands (ev): -32.8729 -32.8729 -13.8541 -13.8541 -12.4435 -12.4435 -12.3895 -12.3895 -0.9771 -0.9771 7.2432 7.2432 8.2412 8.2412 8.5219 8.5219 11.3559 11.3559 12.0336 12.0336 12.1319 12.1319 12.4956 12.4956 k = 0.1358 0.0784 0.2217 ( 1353 PWs) bands (ev): -32.8734 -32.8734 -13.8516 -13.8516 -12.4387 -12.4387 -12.3882 -12.3882 -1.0190 -1.0190 7.3647 7.3647 8.3104 8.3104 8.5978 8.5978 11.3129 11.3129 11.9685 11.9685 12.0562 12.0562 12.4357 12.4357 k = 0.1293 0.0747 0.2112 ( 1353 PWs) bands (ev): -32.8738 -32.8738 -13.8491 -13.8491 -12.4339 -12.4339 -12.3869 -12.3869 -1.0600 -1.0600 7.4897 7.4897 8.3828 8.3828 8.6749 8.6749 11.2716 11.2716 11.9030 11.9030 11.9803 11.9803 12.3805 12.3805 k = 0.1228 0.0709 0.2006 ( 1361 PWs) bands (ev): -32.8743 -32.8743 -13.8467 -13.8467 -12.4292 -12.4292 -12.3856 -12.3856 -1.1000 -1.1000 7.6181 7.6181 8.4583 8.4583 8.7531 8.7531 11.2321 11.2321 11.8372 11.8372 11.9052 11.9052 12.3290 12.3290 k = 0.1164 0.0672 0.1900 ( 1361 PWs) bands (ev): -32.8747 -32.8747 -13.8443 -13.8443 -12.4245 -12.4245 -12.3845 -12.3845 -1.1389 -1.1389 7.7495 7.7495 8.5368 8.5368 8.8322 8.8322 11.1944 11.1944 11.7708 11.7708 11.8318 11.8318 12.2805 12.2805 k = 0.1099 0.0635 0.1795 ( 1361 PWs) bands (ev): -32.8751 -32.8751 -13.8420 -13.8420 -12.4199 -12.4199 -12.3834 -12.3834 -1.1766 -1.1766 7.8836 7.8836 8.6183 8.6183 8.9122 8.9122 11.1585 11.1585 11.7039 11.7039 11.7607 11.7607 12.2345 12.2345 k = 0.1034 0.0597 0.1689 ( 1353 PWs) bands (ev): -32.8755 -32.8755 -13.8397 -13.8397 -12.4154 -12.4154 -12.3823 -12.3823 -1.2128 -1.2128 8.0202 8.0202 8.7026 8.7026 8.9930 8.9930 11.1246 11.1246 11.6368 11.6368 11.6920 11.6920 12.1903 12.1903 k = 0.0970 0.0560 0.1584 ( 1353 PWs) bands (ev): -32.8759 -32.8759 -13.8376 -13.8376 -12.4111 -12.4111 -12.3814 -12.3814 -1.2474 -1.2474 8.1587 8.1587 8.7895 8.7895 9.0743 9.0743 11.0926 11.0926 11.5702 11.5702 11.6255 11.6255 12.1476 12.1476 k = 0.0905 0.0523 0.1478 ( 1357 PWs) bands (ev): -32.8763 -32.8763 -13.8355 -13.8355 -12.4068 -12.4068 -12.3805 -12.3805 -1.2804 -1.2804 8.2987 8.2987 8.8790 8.8790 9.1560 9.1560 11.0625 11.0625 11.5045 11.5045 11.5609 11.5609 12.1059 12.1059 k = 0.0841 0.0485 0.1373 ( 1357 PWs) bands (ev): -32.8766 -32.8766 -13.8336 -13.8336 -12.4028 -12.4028 -12.3797 -12.3797 -1.3117 -1.3117 8.4397 8.4397 8.9708 8.9708 9.2380 9.2380 11.0344 11.0344 11.4403 11.4403 11.4979 11.4979 12.0648 12.0648 k = 0.0776 0.0448 0.1267 ( 1349 PWs) bands (ev): -32.8769 -32.8769 -13.8317 -13.8317 -12.3989 -12.3989 -12.3789 -12.3789 -1.3410 -1.3410 8.5811 8.5811 9.0647 9.0647 9.3201 9.3201 11.0082 11.0082 11.3779 11.3779 11.4363 11.4363 12.0240 12.0240 k = 0.0711 0.0411 0.1161 ( 1349 PWs) bands (ev): -32.8772 -32.8772 -13.8300 -13.8300 -12.3953 -12.3953 -12.3782 -12.3782 -1.3683 -1.3683 8.7221 8.7221 9.1606 9.1606 9.4021 9.4021 10.9841 10.9841 11.3171 11.3171 11.3761 11.3761 11.9831 11.9831 k = 0.0647 0.0373 0.1056 ( 1349 PWs) bands (ev): -32.8775 -32.8775 -13.8284 -13.8284 -12.3919 -12.3919 -12.3776 -12.3776 -1.3936 -1.3936 8.8615 8.8615 9.2581 9.2581 9.4838 9.4838 10.9619 10.9619 11.2580 11.2580 11.3174 11.3174 11.9419 11.9419 k = 0.0582 0.0336 0.0950 ( 1349 PWs) bands (ev): -32.8778 -32.8778 -13.8270 -13.8270 -12.3887 -12.3887 -12.3770 -12.3770 -1.4167 -1.4167 8.9980 8.9980 9.3570 9.3570 9.5649 9.5649 10.9418 10.9418 11.2004 11.2004 11.2603 11.2603 11.9002 11.9002 k = 0.0517 0.0299 0.0845 ( 1361 PWs) bands (ev): -32.8781 -32.8781 -13.8257 -13.8257 -12.3859 -12.3859 -12.3765 -12.3765 -1.4376 -1.4376 9.1299 9.1299 9.4571 9.4571 9.6450 9.6450 10.9237 10.9237 11.1443 11.1443 11.2049 11.2049 11.8581 11.8581 k = 0.0453 0.0261 0.0739 ( 1361 PWs) bands (ev): -32.8783 -32.8783 -13.8245 -13.8245 -12.3833 -12.3833 -12.3761 -12.3761 -1.4561 -1.4561 9.2548 9.2548 9.5582 9.5582 9.7238 9.7238 10.9077 10.9077 11.0898 11.0898 11.1509 11.1509 11.8157 11.8157 k = 0.0388 0.0224 0.0633 ( 1361 PWs) bands (ev): -32.8785 -32.8785 -13.8235 -13.8235 -12.3810 -12.3810 -12.3757 -12.3757 -1.4723 -1.4723 9.3700 9.3700 9.6597 9.6597 9.8003 9.8003 10.8936 10.8936 11.0374 11.0374 11.0983 11.0983 11.7738 11.7738 k = 0.0323 0.0187 0.0528 ( 1363 PWs) bands (ev): -32.8786 -32.8786 -13.8226 -13.8226 -12.3791 -12.3791 -12.3753 -12.3753 -1.4861 -1.4861 9.4726 9.4726 9.7603 9.7603 9.8734 9.8734 10.8814 10.8814 10.9879 10.9879 11.0470 11.0470 11.7335 11.7335 k = 0.0259 0.0149 0.0422 ( 1363 PWs) bands (ev): -32.8788 -32.8788 -13.8219 -13.8219 -12.3775 -12.3775 -12.3751 -12.3751 -1.4975 -1.4975 9.5600 9.5600 9.8576 9.8576 9.9412 9.9412 10.8709 10.8709 10.9427 10.9427 10.9975 10.9975 11.6964 11.6964 k = 0.0194 0.0112 0.0317 ( 1363 PWs) bands (ev): -32.8789 -32.8789 -13.8213 -13.8213 -12.3762 -12.3762 -12.3749 -12.3749 -1.5064 -1.5064 9.6302 9.6302 9.9469 9.9469 10.0007 10.0007 10.8619 10.8619 10.9033 10.9033 10.9519 10.9519 11.6646 11.6646 k = 0.0129 0.0075 0.0211 ( 1363 PWs) bands (ev): -32.8789 -32.8789 -13.8209 -13.8209 -12.3753 -12.3753 -12.3747 -12.3747 -1.5127 -1.5127 9.6816 9.6816 10.0212 10.0212 10.0481 10.0481 10.8535 10.8535 10.8717 10.8717 10.9145 10.9145 11.6400 11.6400 k = 0.0065 0.0037 0.0106 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3748 -12.3748 -12.3746 -12.3746 -1.5165 -1.5165 9.7131 9.7131 10.0717 10.0717 10.0790 10.0790 10.8457 10.8457 10.8501 10.8501 10.8915 10.8915 11.6244 11.6246 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3746 -12.3746 -12.3746 -12.3746 -1.5178 -1.5178 9.7237 9.7237 10.0898 10.0898 10.0898 10.0898 10.8420 10.8420 10.8420 10.8420 10.8845 10.8845 11.6191 11.6191 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3746 -12.3746 -12.3746 -12.3746 -1.5178 -1.5178 9.7237 9.7237 10.0898 10.0898 10.0898 10.0898 10.8420 10.8420 10.8420 10.8420 10.8845 10.8845 11.6191 11.6191 k = 0.0104 0.0060 0.0043 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8206 -13.8206 -12.3748 -12.3748 -12.3746 -12.3746 -1.5166 -1.5166 9.7134 9.7134 10.0730 10.0730 10.0785 10.0785 10.8469 10.8469 10.8487 10.8487 10.8912 10.8912 11.6285 11.6292 k = 0.0208 0.0120 0.0085 ( 1363 PWs) bands (ev): -32.8790 -32.8790 -13.8209 -13.8209 -12.3754 -12.3754 -12.3747 -12.3747 -1.5128 -1.5128 9.6830 9.6830 10.0259 10.0259 10.0458 10.0458 10.8604 10.8604 10.8648 10.8648 10.9120 10.9120 11.6558 11.6558 k = 0.0312 0.0180 0.0128 ( 1363 PWs) bands (ev): -32.8789 -32.8789 -13.8213 -13.8213 -12.3763 -12.3763 -12.3748 -12.3748 -1.5067 -1.5067 9.6339 9.6339 9.9557 9.9557 9.9953 9.9953 10.8803 10.8803 10.8844 10.8844 10.9457 10.9457 11.7004 11.7004 k = 0.0417 0.0241 0.0170 ( 1363 PWs) bands (ev): -32.8788 -32.8788 -13.8218 -13.8218 -12.3776 -12.3776 -12.3749 -12.3749 -1.4980 -1.4980 9.5676 9.5676 9.8705 9.8705 9.9314 9.9314 10.9042 10.9042 10.9061 10.9061 10.9864 10.9864 11.7609 11.7609 k = 0.0521 0.0301 0.0213 ( 1363 PWs) bands (ev): -32.8786 -32.8786 -13.8225 -13.8225 -12.3792 -12.3792 -12.3751 -12.3751 -1.4869 -1.4869 9.4857 9.4857 9.7767 9.7767 9.8578 9.8578 10.9297 10.9297 10.9305 10.9305 11.0291 11.0291 11.8353 11.8353 k = 0.0625 0.0361 0.0255 ( 1363 PWs) bands (ev): -32.8785 -32.8785 -13.8234 -13.8234 -12.3812 -12.3812 -12.3753 -12.3753 -1.4735 -1.4735 9.3897 9.3897 9.6792 9.6792 9.7776 9.7776 10.9552 10.9552 10.9584 10.9584 11.0707 11.0707 11.9218 11.9219 k = 0.0729 0.0421 0.0298 ( 1363 PWs) bands (ev): -32.8783 -32.8783 -13.8244 -13.8244 -12.3835 -12.3835 -12.3756 -12.3756 -1.4576 -1.4576 9.2813 9.2813 9.5812 9.5812 9.6929 9.6929 10.9826 10.9826 10.9878 10.9878 11.1098 11.1098 12.0186 12.0187 k = 0.0833 0.0481 0.0340 ( 1363 PWs) bands (ev): -32.8781 -32.8781 -13.8255 -13.8255 -12.3861 -12.3861 -12.3759 -12.3759 -1.4394 -1.4394 9.1624 9.1624 9.4842 9.4842 9.6054 9.6054 11.0118 11.0118 11.0186 11.0186 11.1458 11.1458 12.1242 12.1242 k = 0.0938 0.0541 0.0383 ( 1357 PWs) bands (ev): -32.8778 -32.8778 -13.8268 -13.8268 -12.3891 -12.3891 -12.3762 -12.3762 -1.4189 -1.4189 9.0353 9.0353 9.3890 9.3890 9.5163 9.5163 11.0430 11.0430 11.0511 11.0511 11.1789 11.1789 12.2372 12.2372 k = 0.1042 0.0601 0.0425 ( 1351 PWs) bands (ev): -32.8775 -32.8775 -13.8282 -13.8282 -12.3923 -12.3923 -12.3766 -12.3766 -1.3961 -1.3961 8.9018 8.9018 9.2955 9.2955 9.4266 9.4266 11.0761 11.0761 11.0855 11.0855 11.2093 11.2093 12.3564 12.3564 k = 0.1146 0.0662 0.0468 ( 1351 PWs) bands (ev): -32.8773 -32.8773 -13.8298 -13.8298 -12.3958 -12.3958 -12.3770 -12.3770 -1.3712 -1.3712 8.7639 8.7639 9.2037 9.2037 9.3368 9.3368 11.1113 11.1113 11.1220 11.1220 11.2377 11.2377 12.4809 12.4810 k = 0.1250 0.0722 0.0510 ( 1357 PWs) bands (ev): -32.8770 -32.8770 -13.8315 -13.8315 -12.3996 -12.3996 -12.3774 -12.3774 -1.3441 -1.3441 8.6229 8.6229 9.1136 9.1136 9.2476 9.2476 11.1484 11.1484 11.1607 11.1607 11.2645 11.2645 12.6101 12.6101 k = 0.1354 0.0782 0.0553 ( 1360 PWs) bands (ev): -32.8767 -32.8767 -13.8333 -13.8333 -12.4036 -12.4036 -12.3779 -12.3779 -1.3150 -1.3150 8.4799 8.4799 9.0252 9.0252 9.1592 9.1592 11.1875 11.1875 11.2018 11.2018 11.2906 11.2906 12.7432 12.7432 k = 0.1458 0.0842 0.0595 ( 1354 PWs) bands (ev): -32.8763 -32.8763 -13.8352 -13.8352 -12.4079 -12.4079 -12.3784 -12.3784 -1.2839 -1.2839 8.3357 8.3357 8.9384 8.9384 9.0720 9.0720 11.2280 11.2280 11.2452 11.2452 11.3167 11.3167 12.8797 12.8797 k = 0.1562 0.0902 0.0638 ( 1354 PWs) bands (ev): -32.8760 -32.8760 -13.8372 -13.8372 -12.4123 -12.4123 -12.3789 -12.3789 -1.2509 -1.2509 8.1911 8.1911 8.8534 8.8534 8.9863 8.9863 11.2694 11.2694 11.2911 11.2911 11.3443 11.3443 13.0192 13.0192 k = 0.1667 0.0962 0.0680 ( 1354 PWs) bands (ev): -32.8756 -32.8756 -13.8393 -13.8393 -12.4170 -12.4170 -12.3794 -12.3794 -1.2160 -1.2160 8.0466 8.0466 8.7703 8.7703 8.9022 8.9022 11.3101 11.3101 11.3394 11.3394 11.3751 11.3751 13.1614 13.1614 k = 0.1771 0.1022 0.0723 ( 1342 PWs) bands (ev): -32.8751 -32.8751 -13.8415 -13.8415 -12.4217 -12.4217 -12.3800 -12.3800 -1.1794 -1.1794 7.9026 7.9026 8.6891 8.6891 8.8200 8.8200 11.3480 11.3480 11.3903 11.3903 11.4118 11.4118 13.3058 13.3058 k = 0.1875 0.1083 0.0765 ( 1342 PWs) bands (ev): -32.8747 -32.8747 -13.8438 -13.8438 -12.4266 -12.4266 -12.3806 -12.3806 -1.1412 -1.1412 7.7596 7.7596 8.6099 8.6099 8.7396 8.7396 11.3819 11.3819 11.4435 11.4435 11.4557 11.4557 13.4522 13.4522 k = 0.1979 0.1143 0.0808 ( 1345 PWs) bands (ev): -32.8743 -32.8743 -13.8461 -13.8461 -12.4317 -12.4317 -12.3812 -12.3812 -1.1014 -1.1014 7.6178 7.6178 8.5327 8.5327 8.6614 8.6614 11.4133 11.4133 11.4992 11.4992 11.5057 11.5057 13.6002 13.6002 k = 0.2083 0.1203 0.0851 ( 1345 PWs) bands (ev): -32.8739 -32.8739 -13.8485 -13.8485 -12.4368 -12.4368 -12.3818 -12.3818 -1.0603 -1.0603 7.4777 7.4777 8.4578 8.4578 8.5852 8.5852 11.4440 11.4440 11.5572 11.5572 11.5603 11.5603 13.7497 13.7497 k = 0.2188 0.1263 0.0893 ( 1339 PWs) bands (ev): -32.8735 -32.8735 -13.8510 -13.8510 -12.4420 -12.4420 -12.3824 -12.3824 -1.0178 -1.0178 7.3393 7.3393 8.3850 8.3850 8.5114 8.5114 11.4752 11.4752 11.6175 11.6175 11.6184 11.6184 13.9003 13.9003 k = 0.2292 0.1323 0.0936 ( 1339 PWs) bands (ev): -32.8730 -32.8730 -13.8535 -13.8535 -12.4472 -12.4472 -12.3830 -12.3830 -0.9742 -0.9742 7.2030 7.2030 8.3145 8.3145 8.4398 8.4398 11.5077 11.5077 11.6793 11.6793 11.6800 11.6800 14.0518 14.0518 k = 0.2396 0.1383 0.0978 ( 1345 PWs) bands (ev): -32.8726 -32.8726 -13.8560 -13.8560 -12.4524 -12.4524 -12.3836 -12.3836 -0.9296 -0.9296 7.0690 7.0690 8.2463 8.2463 8.3706 8.3706 11.5420 11.5420 11.7428 11.7428 11.7446 11.7446 14.2038 14.2038 k = 0.2500 0.1443 0.1021 ( 1345 PWs) bands (ev): -32.8722 -32.8722 -13.8585 -13.8585 -12.4577 -12.4577 -12.3842 -12.3842 -0.8841 -0.8841 6.9376 6.9376 8.1806 8.1806 8.3038 8.3038 11.5784 11.5784 11.8086 11.8086 11.8112 11.8112 14.3562 14.3562 k = 0.2604 0.1504 0.1063 ( 1345 PWs) bands (ev): -32.8717 -32.8717 -13.8611 -13.8611 -12.4629 -12.4629 -12.3849 -12.3849 -0.8378 -0.8378 6.8089 6.8089 8.1172 8.1172 8.2395 8.2395 11.6171 11.6171 11.8764 11.8764 11.8797 11.8797 14.5085 14.5085 k = 0.2708 0.1564 0.1106 ( 1351 PWs) bands (ev): -32.8713 -32.8713 -13.8636 -13.8636 -12.4680 -12.4680 -12.3855 -12.3855 -0.7910 -0.7910 6.6831 6.6831 8.0563 8.0563 8.1777 8.1777 11.6584 11.6584 11.9461 11.9461 11.9499 11.9499 14.6605 14.6605 k = 0.2812 0.1624 0.1148 ( 1350 PWs) bands (ev): -32.8709 -32.8709 -13.8662 -13.8662 -12.4731 -12.4731 -12.3861 -12.3861 -0.7438 -0.7438 6.5605 6.5605 7.9979 7.9979 8.1184 8.1184 11.7024 11.7024 12.0175 12.0175 12.0218 12.0218 14.8116 14.8116 k = 0.2917 0.1684 0.1191 ( 1356 PWs) bands (ev): -32.8705 -32.8705 -13.8687 -13.8687 -12.4781 -12.4781 -12.3867 -12.3867 -0.6964 -0.6964 6.4412 6.4412 7.9421 7.9421 8.0618 8.0618 11.7492 11.7492 12.0903 12.0903 12.0950 12.0950 14.9613 14.9613 k = 0.3021 0.1744 0.1233 ( 1356 PWs) bands (ev): -32.8701 -32.8701 -13.8711 -13.8711 -12.4830 -12.4830 -12.3873 -12.3873 -0.6490 -0.6490 6.3255 6.3255 7.8888 7.8888 8.0077 8.0077 11.7989 11.7989 12.1645 12.1645 12.1693 12.1693 15.1087 15.1087 k = 0.3125 0.1804 0.1276 ( 1356 PWs) bands (ev): -32.8697 -32.8697 -13.8736 -13.8736 -12.4877 -12.4877 -12.3879 -12.3879 -0.6018 -0.6018 6.2135 6.2135 7.8381 7.8381 7.9563 7.9563 11.8517 11.8517 12.2396 12.2396 12.2447 12.2447 15.2512 15.2512 k = 0.3229 0.1864 0.1318 ( 1356 PWs) bands (ev): -32.8693 -32.8693 -13.8759 -13.8759 -12.4923 -12.4923 -12.3885 -12.3885 -0.5550 -0.5550 6.1055 6.1055 7.7900 7.7900 7.9075 7.9075 11.9076 11.9076 12.3156 12.3156 12.3207 12.3207 15.3744 15.3744 k = 0.3333 0.1925 0.1361 ( 1356 PWs) bands (ev): -32.8689 -32.8689 -13.8782 -13.8782 -12.4968 -12.4968 -12.3890 -12.3890 -0.5088 -0.5088 6.0018 6.0018 7.7446 7.7446 7.8614 7.8614 11.9668 11.9668 12.3919 12.3919 12.3970 12.3970 15.3805 15.3805 k = 0.3438 0.1985 0.1403 ( 1356 PWs) bands (ev): -32.8685 -32.8685 -13.8804 -13.8804 -12.5010 -12.5010 -12.3896 -12.3896 -0.4636 -0.4636 5.9025 5.9025 7.7018 7.7018 7.8181 7.8181 12.0291 12.0291 12.4684 12.4684 12.4734 12.4734 15.2873 15.2873 k = 0.3542 0.2045 0.1446 ( 1356 PWs) bands (ev): -32.8682 -32.8682 -13.8826 -13.8826 -12.5051 -12.5051 -12.3901 -12.3901 -0.4194 -0.4194 5.8079 5.8079 7.6617 7.6617 7.7774 7.7774 12.0948 12.0948 12.5446 12.5446 12.5495 12.5495 15.1753 15.1753 k = 0.3646 0.2105 0.1488 ( 1350 PWs) bands (ev): -32.8678 -32.8678 -13.8846 -13.8846 -12.5089 -12.5089 -12.3906 -12.3906 -0.3766 -0.3766 5.7183 5.7183 7.6243 7.6243 7.7395 7.7395 12.1637 12.1637 12.6201 12.6201 12.6247 12.6247 15.0555 15.0555 k = 0.3750 0.2165 0.1531 ( 1350 PWs) bands (ev): -32.8675 -32.8675 -13.8865 -13.8865 -12.5125 -12.5125 -12.3910 -12.3910 -0.3355 -0.3355 5.6338 5.6338 7.5896 7.5896 7.7044 7.7044 12.2360 12.2360 12.6943 12.6943 12.6987 12.6987 14.9311 14.9311 k = 0.3854 0.2225 0.1573 ( 1350 PWs) bands (ev): -32.8672 -32.8672 -13.8883 -13.8883 -12.5159 -12.5159 -12.3915 -12.3915 -0.2963 -0.2963 5.5548 5.5548 7.5577 7.5577 7.6720 7.6720 12.3115 12.3115 12.7668 12.7668 12.7708 12.7708 14.8039 14.8039 k = 0.3958 0.2285 0.1616 ( 1356 PWs) bands (ev): -32.8669 -32.8669 -13.8900 -13.8900 -12.5190 -12.5190 -12.3918 -12.3918 -0.2593 -0.2593 5.4814 5.4814 7.5284 7.5284 7.6424 7.6424 12.3903 12.3903 12.8370 12.8370 12.8404 12.8404 14.6752 14.6752 k = 0.4062 0.2345 0.1659 ( 1356 PWs) bands (ev): -32.8666 -32.8666 -13.8916 -13.8916 -12.5219 -12.5219 -12.3922 -12.3922 -0.2248 -0.2248 5.4141 5.4141 7.5020 7.5020 7.6156 7.6156 12.4722 12.4722 12.9040 12.9040 12.9070 12.9070 14.5460 14.5460 k = 0.4167 0.2406 0.1701 ( 1350 PWs) bands (ev): -32.8664 -32.8664 -13.8930 -13.8930 -12.5244 -12.5244 -12.3925 -12.3925 -0.1930 -0.1930 5.3530 5.3530 7.4783 7.4783 7.5915 7.5915 12.5572 12.5572 12.9673 12.9673 12.9697 12.9697 14.4172 14.4172 k = 0.4271 0.2466 0.1744 ( 1344 PWs) bands (ev): -32.8661 -32.8661 -13.8942 -13.8942 -12.5267 -12.5267 -12.3928 -12.3928 -0.1642 -0.1642 5.2984 5.2984 7.4573 7.4573 7.5703 7.5703 12.6450 12.6450 13.0260 13.0260 13.0277 13.0277 14.2896 14.2896 k = 0.4375 0.2526 0.1786 ( 1344 PWs) bands (ev): -32.8659 -32.8659 -13.8953 -13.8953 -12.5287 -12.5287 -12.3931 -12.3931 -0.1386 -0.1386 5.2505 5.2505 7.4392 7.4392 7.5519 7.5519 12.7354 12.7354 13.0792 13.0792 13.0804 13.0804 14.1639 14.1639 k = 0.4479 0.2586 0.1829 ( 1344 PWs) bands (ev): -32.8658 -32.8658 -13.8963 -13.8963 -12.5304 -12.5304 -12.3933 -12.3933 -0.1166 -0.1166 5.2096 5.2096 7.4238 7.4238 7.5364 7.5364 12.8277 12.8277 13.1260 13.1260 13.1267 13.1267 14.0412 14.0412 k = 0.4583 0.2646 0.1871 ( 1356 PWs) bands (ev): -32.8657 -32.8657 -13.8970 -13.8970 -12.5318 -12.5318 -12.3935 -12.3935 -0.0982 -0.0982 5.1758 5.1758 7.4112 7.4112 7.5236 7.5236 12.9211 12.9211 13.1657 13.1657 13.1660 13.1660 13.9227 13.9227 k = 0.4688 0.2706 0.1914 ( 1359 PWs) bands (ev): -32.8657 -32.8657 -13.8976 -13.8976 -12.5329 -12.5329 -12.3936 -12.3936 -0.0838 -0.0838 5.1493 5.1493 7.4014 7.4014 7.5137 7.5137 13.0135 13.0135 13.1972 13.1972 13.1975 13.1975 13.8108 13.8108 k = 0.4792 0.2766 0.1956 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8981 -13.8981 -12.5337 -12.5337 -12.3937 -12.3937 -0.0733 -0.0733 5.1303 5.1303 7.3944 7.3944 7.5066 7.5066 13.1008 13.1008 13.2196 13.2196 13.2205 13.2205 13.7101 13.7101 k = 0.4896 0.2827 0.1999 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8983 -13.8983 -12.5342 -12.5342 -12.3938 -12.3938 -0.0670 -0.0670 5.1188 5.1188 7.3902 7.3902 7.5023 7.5023 13.1730 13.1730 13.2311 13.2311 13.2345 13.2345 13.6321 13.6321 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5344 -12.5344 -12.3938 -12.3938 -0.0649 -0.0649 5.1150 5.1150 7.3888 7.3888 7.5009 7.5009 13.2072 13.2072 13.2307 13.2307 13.2392 13.2392 13.6001 13.6001 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5344 -12.5344 -12.3938 -12.3938 -0.0649 -0.0649 5.1150 5.1150 7.3888 7.3888 7.5009 7.5009 13.2072 13.2072 13.2307 13.2307 13.2392 13.2392 13.6001 13.6001 k = 0.5037 0.2781 0.2101 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5343 -12.5343 -12.3939 -12.3939 -0.0653 -0.0653 5.1168 5.1168 7.3888 7.3888 7.5009 7.5009 13.1459 13.1459 13.2346 13.2346 13.2993 13.2993 13.5975 13.5975 k = 0.5074 0.2674 0.2161 ( 1352 PWs) bands (ev): -32.8655 -32.8655 -13.8985 -13.8985 -12.5343 -12.5343 -12.3943 -12.3943 -0.0665 -0.0665 5.1223 5.1223 7.3887 7.3887 7.5008 7.5008 13.0760 13.0760 13.2334 13.2334 13.3782 13.3782 13.5900 13.5900 k = 0.5110 0.2568 0.2221 ( 1359 PWs) bands (ev): -32.8655 -32.8655 -13.8986 -13.8986 -12.5341 -12.5341 -12.3949 -12.3949 -0.0685 -0.0685 5.1313 5.1313 7.3884 7.3884 7.5008 7.5008 13.0087 13.0087 13.2315 13.2315 13.4583 13.4583 13.5798 13.5798 k = 0.5147 0.2462 0.2281 ( 1357 PWs) bands (ev): -32.8654 -32.8654 -13.8987 -13.8987 -12.5339 -12.5339 -12.3957 -12.3957 -0.0712 -0.0712 5.1440 5.1440 7.3876 7.3876 7.5011 7.5011 12.9443 12.9443 13.2288 13.2288 13.5214 13.5214 13.5850 13.5850 k = 0.5184 0.2356 0.2341 ( 1361 PWs) bands (ev): -32.8654 -32.8654 -13.8989 -13.8989 -12.5337 -12.5337 -12.3967 -12.3967 -0.0747 -0.0747 5.1602 5.1602 7.3859 7.3859 7.5022 7.5022 12.8824 12.8824 13.2256 13.2256 13.5198 13.5198 13.6536 13.6536 k = 0.5221 0.2250 0.2401 ( 1355 PWs) bands (ev): -32.8653 -32.8653 -13.8991 -13.8991 -12.5334 -12.5334 -12.3979 -12.3979 -0.0789 -0.0789 5.1799 5.1799 7.3832 7.3832 7.5043 7.5043 12.8228 12.8228 13.2217 13.2217 13.4963 13.4963 13.7432 13.7432 k = 0.5257 0.2144 0.2461 ( 1355 PWs) bands (ev): -32.8652 -32.8652 -13.8993 -13.8993 -12.5330 -12.5330 -12.3994 -12.3994 -0.0838 -0.0838 5.2031 5.2031 7.3789 7.3789 7.5078 7.5078 12.7648 12.7648 13.2175 13.2175 13.4678 13.4678 13.8378 13.8378 k = 0.5294 0.2038 0.2522 ( 1351 PWs) bands (ev): -32.8650 -32.8650 -13.8996 -13.8996 -12.5326 -12.5326 -12.4010 -12.4010 -0.0894 -0.0894 5.2297 5.2297 7.3730 7.3730 7.5128 7.5128 12.7080 12.7080 13.2128 13.2128 13.4370 13.4370 13.9351 13.9351 k = 0.5331 0.1932 0.2582 ( 1349 PWs) bands (ev): -32.8649 -32.8649 -13.8999 -13.8999 -12.5322 -12.5322 -12.4028 -12.4028 -0.0956 -0.0956 5.2597 5.2597 7.3652 7.3652 7.5196 7.5196 12.6516 12.6516 13.2080 13.2080 13.4055 13.4055 14.0341 14.0341 k = 0.5368 0.1825 0.2642 ( 1345 PWs) bands (ev): -32.8648 -32.8648 -13.9002 -13.9002 -12.5317 -12.5317 -12.4048 -12.4048 -0.1024 -0.1024 5.2930 5.2930 7.3556 7.3556 7.5282 7.5282 12.5948 12.5948 13.2030 13.2030 13.3747 13.3747 14.1340 14.1340 k = 0.5404 0.1719 0.2702 ( 1345 PWs) bands (ev): -32.8646 -32.8646 -13.9005 -13.9005 -12.5311 -12.5311 -12.4070 -12.4070 -0.1098 -0.1098 5.3295 5.3295 7.3443 7.3443 7.5384 7.5384 12.5370 12.5370 13.1980 13.1980 13.3460 13.3460 14.2337 14.2337 k = 0.5441 0.1613 0.2762 ( 1349 PWs) bands (ev): -32.8645 -32.8645 -13.9009 -13.9009 -12.5305 -12.5305 -12.4093 -12.4093 -0.1177 -0.1177 5.3691 5.3691 7.3313 7.3313 7.5502 7.5502 12.4774 12.4774 13.1932 13.1932 13.3205 13.3205 14.3318 14.3318 k = 0.5478 0.1507 0.2822 ( 1349 PWs) bands (ev): -32.8644 -32.8644 -13.9013 -13.9013 -12.5299 -12.5299 -12.4117 -12.4117 -0.1260 -0.1260 5.4117 5.4117 7.3169 7.3169 7.5634 7.5634 12.4154 12.4154 13.1888 13.1888 13.2993 13.2993 14.4266 14.4266 k = 0.5515 0.1401 0.2882 ( 1353 PWs) bands (ev): -32.8642 -32.8642 -13.9018 -13.9018 -12.5292 -12.5292 -12.4143 -12.4143 -0.1348 -0.1348 5.4572 5.4572 7.3011 7.3011 7.5780 7.5780 12.3506 12.3506 13.1851 13.1851 13.2830 13.2830 14.5157 14.5157 k = 0.5551 0.1295 0.2942 ( 1351 PWs) bands (ev): -32.8641 -32.8641 -13.9022 -13.9022 -12.5285 -12.5285 -12.4169 -12.4169 -0.1439 -0.1439 5.5055 5.5055 7.2841 7.2841 7.5937 7.5937 12.2827 12.2827 13.1825 13.1825 13.2721 13.2721 14.5959 14.5959 k = 0.5588 0.1189 0.3002 ( 1349 PWs) bands (ev): -32.8639 -32.8639 -13.9027 -13.9027 -12.5278 -12.5278 -12.4196 -12.4196 -0.1533 -0.1533 5.5565 5.5565 7.2660 7.2660 7.6106 7.6106 12.2118 12.2118 13.1816 13.1816 13.2664 13.2664 14.6631 14.6631 k = 0.5625 0.1083 0.3062 ( 1347 PWs) bands (ev): -32.8637 -32.8637 -13.9032 -13.9032 -12.5270 -12.5270 -12.4224 -12.4224 -0.1631 -0.1631 5.6100 5.6100 7.2468 7.2468 7.6285 7.6285 12.1380 12.1380 13.1827 13.1827 13.2660 13.2660 14.7128 14.7128 k = 0.5662 0.0976 0.3122 ( 1351 PWs) bands (ev): -32.8636 -32.8636 -13.9037 -13.9037 -12.5262 -12.5262 -12.4252 -12.4252 -0.1730 -0.1730 5.6660 5.6660 7.2267 7.2267 7.6473 7.6473 12.0616 12.0616 13.1859 13.1859 13.2708 13.2708 14.7412 14.7412 k = 0.5699 0.0870 0.3182 ( 1347 PWs) bands (ev): -32.8634 -32.8634 -13.9042 -13.9042 -12.5254 -12.5254 -12.4280 -12.4280 -0.1832 -0.1832 5.7242 5.7242 7.2058 7.2058 7.6669 7.6669 11.9830 11.9830 13.1912 13.1912 13.2808 13.2808 14.7464 14.7464 k = 0.5735 0.0764 0.3242 ( 1347 PWs) bands (ev): -32.8632 -32.8632 -13.9047 -13.9047 -12.5246 -12.5246 -12.4309 -12.4309 -0.1934 -0.1934 5.7846 5.7846 7.1841 7.1841 7.6873 7.6873 11.9025 11.9025 13.1984 13.1984 13.2962 13.2962 14.7300 14.7300 k = 0.5772 0.0658 0.3302 ( 1343 PWs) bands (ev): -32.8630 -32.8630 -13.9053 -13.9053 -12.5238 -12.5238 -12.4336 -12.4336 -0.2038 -0.2038 5.8469 5.8469 7.1616 7.1616 7.7085 7.7085 11.8208 11.8208 13.2072 13.2072 13.3170 13.3170 14.6958 14.6958 k = 0.5809 0.0552 0.3362 ( 1339 PWs) bands (ev): -32.8628 -32.8628 -13.9058 -13.9058 -12.5230 -12.5230 -12.4364 -12.4364 -0.2142 -0.2142 5.9110 5.9110 7.1386 7.1386 7.7302 7.7302 11.7383 11.7383 13.2175 13.2175 13.3429 13.3429 14.6484 14.6484 k = 0.5846 0.0446 0.3422 ( 1338 PWs) bands (ev): -32.8626 -32.8626 -13.9063 -13.9063 -12.5222 -12.5222 -12.4390 -12.4390 -0.2246 -0.2246 5.9767 5.9767 7.1148 7.1148 7.7526 7.7526 11.6554 11.6554 13.2294 13.2294 13.3738 13.3738 14.5920 14.5920 k = 0.5882 0.0340 0.3482 ( 1338 PWs) bands (ev): -32.8625 -32.8625 -13.9068 -13.9068 -12.5214 -12.5214 -12.4416 -12.4416 -0.2351 -0.2351 6.0439 6.0439 7.0906 7.0906 7.7754 7.7754 11.5725 11.5725 13.2429 13.2429 13.4092 13.4092 14.5302 14.5302 k = 0.5919 0.0233 0.3542 ( 1339 PWs) bands (ev): -32.8623 -32.8623 -13.9073 -13.9073 -12.5207 -12.5207 -12.4440 -12.4440 -0.2455 -0.2455 6.1124 6.1124 7.0658 7.0658 7.7988 7.7988 11.4900 11.4900 13.2580 13.2580 13.4488 13.4488 14.4654 14.4654 k = 0.5956 0.0127 0.3602 ( 1337 PWs) bands (ev): -32.8622 -32.8622 -13.9078 -13.9078 -12.5201 -12.5201 -12.4463 -12.4463 -0.2558 -0.2558 6.1819 6.1819 7.0405 7.0405 7.8226 7.8226 11.4083 11.4083 13.2748 13.2748 13.4921 13.4921 14.3997 14.3997 k = 0.5993 0.0021 0.3662 ( 1333 PWs) bands (ev): -32.8620 -32.8620 -13.9083 -13.9083 -12.5194 -12.5194 -12.4484 -12.4484 -0.2660 -0.2660 6.2523 6.2523 7.0147 7.0147 7.8467 7.8467 11.3277 11.3277 13.2934 13.2934 13.5387 13.5387 14.3347 14.3347 k = 0.6029-0.0085 0.3722 ( 1339 PWs) bands (ev): -32.8619 -32.8619 -13.9087 -13.9087 -12.5189 -12.5189 -12.4503 -12.4503 -0.2761 -0.2761 6.3234 6.3234 6.9886 6.9886 7.8712 7.8712 11.2485 11.2485 13.3137 13.3137 13.5881 13.5881 14.2715 14.2715 k = 0.6066-0.0191 0.3782 ( 1339 PWs) bands (ev): -32.8618 -32.8618 -13.9091 -13.9091 -12.5185 -12.5185 -12.4519 -12.4519 -0.2861 -0.2861 6.3950 6.3950 6.9621 6.9621 7.8960 7.8960 11.1709 11.1709 13.3356 13.3356 13.6399 13.6399 14.2114 14.2114 k = 0.6103-0.0297 0.3842 ( 1341 PWs) bands (ev): -32.8617 -32.8617 -13.9094 -13.9094 -12.5181 -12.5181 -12.4534 -12.4534 -0.2960 -0.2960 6.4668 6.4668 6.9354 6.9354 7.9211 7.9211 11.0951 11.0951 13.3591 13.3591 13.6932 13.6932 14.1554 14.1554 k = 0.6140-0.0403 0.3902 ( 1341 PWs) bands (ev): -32.8616 -32.8616 -13.9098 -13.9098 -12.5178 -12.5178 -12.4546 -12.4546 -0.3057 -0.3057 6.5385 6.5385 6.9085 6.9085 7.9464 7.9464 11.0213 11.0213 13.3841 13.3841 13.7469 13.7469 14.1052 14.1052 k = 0.6176-0.0509 0.3962 ( 1346 PWs) bands (ev): -32.8615 -32.8615 -13.9100 -13.9100 -12.5176 -12.5176 -12.4555 -12.4555 -0.3153 -0.3153 6.6096 6.6096 6.8821 6.8821 7.9719 7.9719 10.9495 10.9495 13.4104 13.4104 13.7986 13.7986 14.0633 14.0633 k = 0.6213-0.0616 0.4022 ( 1346 PWs) bands (ev): -32.8615 -32.8615 -13.9102 -13.9102 -12.5175 -12.5175 -12.4562 -12.4562 -0.3248 -0.3248 6.6786 6.6786 6.8572 6.8572 7.9976 7.9976 10.8800 10.8800 13.4378 13.4378 13.8425 13.8425 14.0357 14.0357 k = 0.6250-0.0722 0.4082 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.6250-0.0722 0.4082 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.6188-0.0686 0.4185 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5173 -12.5173 -12.4567 -12.4567 -0.3340 -0.3340 6.7405 6.7405 6.8405 6.8405 8.0194 8.0194 10.8186 10.8186 13.4605 13.4605 13.8686 13.8686 14.0295 14.0295 k = 0.6125-0.0650 0.4287 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5172 -12.5172 -12.4569 -12.4569 -0.3336 -0.3336 6.7433 6.7433 6.8423 6.8423 8.0072 8.0072 10.8362 10.8362 13.4441 13.4441 13.8743 13.8743 14.0146 14.0146 k = 0.6062-0.0613 0.4389 ( 1342 PWs) bands (ev): -32.8614 -32.8614 -13.9104 -13.9104 -12.5169 -12.5169 -12.4574 -12.4574 -0.3329 -0.3329 6.7480 6.7480 6.8453 6.8453 7.9872 7.9872 10.8651 10.8651 13.4181 13.4181 13.8822 13.8822 13.9902 13.9902 k = 0.6000-0.0577 0.4491 ( 1339 PWs) bands (ev): -32.8613 -32.8613 -13.9105 -13.9105 -12.5166 -12.5166 -12.4579 -12.4579 -0.3320 -0.3320 6.7546 6.7546 6.8496 6.8496 7.9600 7.9600 10.9046 10.9046 13.3835 13.3835 13.8898 13.8898 13.9586 13.9586 k = 0.5938-0.0541 0.4593 ( 1335 PWs) bands (ev): -32.8613 -32.8613 -13.9105 -13.9105 -12.5161 -12.5161 -12.4587 -12.4587 -0.3308 -0.3308 6.7629 6.7629 6.8552 6.8552 7.9262 7.9262 10.9541 10.9541 13.3419 13.3419 13.8860 13.8860 13.9307 13.9307 k = 0.5875-0.0505 0.4695 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9106 -13.9106 -12.5155 -12.5155 -12.4595 -12.4595 -0.3295 -0.3295 6.7730 6.7730 6.8620 6.8620 7.8868 7.8868 11.0126 11.0126 13.2940 13.2940 13.8499 13.8499 13.9284 13.9284 k = 0.5813-0.0469 0.4797 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9107 -13.9107 -12.5149 -12.5149 -12.4605 -12.4605 -0.3279 -0.3279 6.7847 6.7847 6.8702 6.8702 7.8424 7.8424 11.0792 11.0792 13.2409 13.2409 13.7986 13.7986 13.9363 13.9363 k = 0.5750-0.0433 0.4899 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9108 -13.9108 -12.5142 -12.5142 -12.4616 -12.4616 -0.3262 -0.3262 6.7979 6.7979 6.8797 6.8797 7.7939 7.7939 11.1529 11.1529 13.1831 13.1831 13.7426 13.7426 13.9452 13.9452 k = 0.5687-0.0397 0.5001 ( 1350 PWs) bands (ev): -32.8613 -32.8613 -13.9108 -13.9108 -12.5134 -12.5134 -12.4628 -12.4628 -0.3244 -0.3244 6.8125 6.8125 6.8907 6.8907 7.7420 7.7420 11.2328 11.2328 13.1212 13.1212 13.6852 13.6852 13.9536 13.9536 k = 0.5625-0.0361 0.5103 ( 1344 PWs) bands (ev): -32.8612 -32.8612 -13.9109 -13.9109 -12.5125 -12.5125 -12.4641 -12.4641 -0.3225 -0.3225 6.8284 6.8284 6.9033 6.9033 7.6876 7.6876 11.3180 11.3180 13.0556 13.0556 13.6283 13.6283 13.9611 13.9611 k = 0.5563-0.0325 0.5205 ( 1348 PWs) bands (ev): -32.8612 -32.8612 -13.9110 -13.9110 -12.5116 -12.5116 -12.4655 -12.4655 -0.3205 -0.3205 6.8454 6.8454 6.9174 6.9174 7.6312 7.6312 11.4074 11.4074 12.9866 12.9866 13.5734 13.5734 13.9675 13.9675 k = 0.5500-0.0289 0.5307 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9111 -13.9111 -12.5107 -12.5107 -12.4668 -12.4668 -0.3185 -0.3185 6.8633 6.8633 6.9332 6.9332 7.5736 7.5736 11.5002 11.5002 12.9147 12.9147 13.5216 13.5216 13.9728 13.9728 k = 0.5437-0.0253 0.5409 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9112 -13.9112 -12.5098 -12.5098 -12.4682 -12.4682 -0.3166 -0.3166 6.8819 6.8819 6.9507 6.9507 7.5153 7.5153 11.5955 11.5955 12.8401 12.8401 13.4740 13.4740 13.9770 13.9770 k = 0.5375-0.0217 0.5511 ( 1350 PWs) bands (ev): -32.8612 -32.8612 -13.9113 -13.9113 -12.5089 -12.5089 -12.4695 -12.4695 -0.3148 -0.3148 6.9012 6.9012 6.9699 6.9699 7.4568 7.4568 11.6925 11.6925 12.7631 12.7631 13.4312 13.4312 13.9803 13.9803 k = 0.5312-0.0180 0.5613 ( 1350 PWs) bands (ev): -32.8611 -32.8611 -13.9114 -13.9114 -12.5080 -12.5080 -12.4707 -12.4707 -0.3131 -0.3131 6.9209 6.9209 6.9905 6.9905 7.3988 7.3988 11.7902 11.7902 12.6840 12.6840 13.3941 13.3941 13.9827 13.9827 k = 0.5250-0.0144 0.5715 ( 1342 PWs) bands (ev): -32.8611 -32.8611 -13.9115 -13.9115 -12.5073 -12.5073 -12.4718 -12.4718 -0.3116 -0.3116 6.9411 6.9411 7.0122 7.0122 7.3421 7.3421 11.8877 11.8877 12.6032 12.6032 13.3632 13.3632 13.9843 13.9843 k = 0.5188-0.0108 0.5818 ( 1342 PWs) bands (ev): -32.8610 -32.8610 -13.9116 -13.9116 -12.5066 -12.5066 -12.4728 -12.4728 -0.3103 -0.3103 6.9615 6.9615 7.0342 7.0342 7.2879 7.2879 11.9840 11.9840 12.5208 12.5208 13.3389 13.3389 13.9854 13.9854 k = 0.5125-0.0072 0.5920 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9116 -13.9116 -12.5061 -12.5061 -12.4735 -12.4735 -0.3093 -0.3093 6.9817 6.9817 7.0545 7.0545 7.2387 7.2387 12.0780 12.0780 12.4375 12.4375 13.3215 13.3215 13.9859 13.9859 k = 0.5062-0.0036 0.6022 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5058 -12.5058 -12.4739 -12.4739 -0.3087 -0.3087 7.0002 7.0002 7.0683 7.0683 7.2011 7.2011 12.1674 12.1674 12.3550 12.3550 13.3113 13.3113 13.9862 13.9862 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5057 -12.5057 -12.4741 -12.4741 -0.3085 -0.3085 7.0101 7.0101 7.0708 7.0708 7.1869 7.1869 12.2292 12.2292 12.2955 12.2955 13.3079 13.3079 13.9862 13.9862 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5057 -12.5057 -12.4741 -12.4741 -0.3085 -0.3085 7.0101 7.0101 7.0708 7.0708 7.1869 7.1869 12.2292 12.2292 12.2955 12.2955 13.3079 13.3079 13.9862 13.9862 k = 0.5000 0.0074 0.6019 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9117 -13.9117 -12.5058 -12.5058 -12.4739 -12.4739 -0.3081 -0.3081 6.9924 6.9924 7.0675 7.0675 7.2059 7.2059 12.2279 12.2279 12.2940 12.2940 13.3159 13.3159 13.9862 13.9862 k = 0.5000 0.0148 0.5914 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9116 -13.9116 -12.5062 -12.5062 -12.4733 -12.4733 -0.3070 -0.3070 6.9478 6.9478 7.0654 7.0654 7.2463 7.2463 12.2240 12.2240 12.2901 12.2901 13.3392 13.3392 13.9860 13.9860 k = 0.5000 0.0222 0.5810 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9115 -13.9115 -12.5067 -12.5067 -12.4723 -12.4723 -0.3050 -0.3050 6.8904 6.8904 7.0665 7.0665 7.2923 7.2923 12.2174 12.2174 12.2849 12.2849 13.3762 13.3762 13.9860 13.9860 k = 0.5000 0.0296 0.5705 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9113 -13.9113 -12.5075 -12.5075 -12.4710 -12.4710 -0.3023 -0.3023 6.8272 6.8272 7.0695 7.0695 7.3382 7.3382 12.2087 12.2087 12.2797 12.2797 13.4245 13.4245 13.9870 13.9870 k = 0.5000 0.0370 0.5600 ( 1346 PWs) bands (ev): -32.8612 -32.8612 -13.9111 -13.9111 -12.5084 -12.5084 -12.4694 -12.4694 -0.2989 -0.2989 6.7607 6.7607 7.0738 7.0738 7.3821 7.3821 12.1989 12.1989 12.2754 12.2754 13.4809 13.4809 13.9901 13.9901 k = 0.5000 0.0444 0.5496 ( 1346 PWs) bands (ev): -32.8613 -32.8613 -13.9108 -13.9108 -12.5094 -12.5094 -12.4676 -12.4676 -0.2948 -0.2948 6.6921 6.6921 7.0792 7.0792 7.4229 7.4229 12.1895 12.1895 12.2721 12.2721 13.5414 13.5414 13.9977 13.9977 k = 0.5000 0.0518 0.5391 ( 1346 PWs) bands (ev): -32.8614 -32.8614 -13.9105 -13.9105 -12.5105 -12.5105 -12.4655 -12.4655 -0.2899 -0.2899 6.6220 6.6220 7.0857 7.0857 7.4603 7.4603 12.1820 12.1820 12.2700 12.2700 13.6008 13.6008 14.0133 14.0133 k = 0.5000 0.0592 0.5286 ( 1344 PWs) bands (ev): -32.8615 -32.8615 -13.9102 -13.9102 -12.5116 -12.5116 -12.4633 -12.4633 -0.2844 -0.2844 6.5510 6.5510 7.0931 7.0931 7.4939 7.4939 12.1777 12.1777 12.2689 12.2689 13.6525 13.6525 14.0422 14.0422 k = 0.5000 0.0666 0.5182 ( 1340 PWs) bands (ev): -32.8616 -32.8616 -13.9098 -13.9098 -12.5128 -12.5128 -12.4609 -12.4609 -0.2783 -0.2783 6.4795 6.4795 7.1015 7.1015 7.5235 7.5235 12.1777 12.1777 12.2690 12.2690 13.6905 13.6905 14.0893 14.0893 k = 0.5000 0.0740 0.5077 ( 1338 PWs) bands (ev): -32.8617 -32.8617 -13.9094 -13.9094 -12.5140 -12.5140 -12.4583 -12.4583 -0.2716 -0.2716 6.4077 6.4077 7.1108 7.1108 7.5491 7.5491 12.1824 12.1824 12.2703 12.2703 13.7126 13.7126 14.1559 14.1559 k = 0.5000 0.0814 0.4972 ( 1334 PWs) bands (ev): -32.8618 -32.8618 -13.9089 -13.9089 -12.5152 -12.5152 -12.4557 -12.4557 -0.2643 -0.2643 6.3359 6.3359 7.1208 7.1208 7.5706 7.5706 12.1923 12.1923 12.2731 12.2731 13.7211 13.7211 14.2389 14.2389 k = 0.5000 0.0888 0.4868 ( 1340 PWs) bands (ev): -32.8619 -32.8619 -13.9085 -13.9085 -12.5163 -12.5163 -12.4529 -12.4529 -0.2566 -0.2566 6.2645 6.2645 7.1317 7.1317 7.5882 7.5882 12.2073 12.2073 12.2778 12.2778 13.7197 13.7197 14.3337 14.3337 k = 0.5000 0.0962 0.4763 ( 1338 PWs) bands (ev): -32.8621 -32.8621 -13.9080 -13.9080 -12.5175 -12.5175 -12.4501 -12.4501 -0.2483 -0.2483 6.1937 6.1937 7.1433 7.1433 7.6019 7.6019 12.2268 12.2268 12.2853 12.2853 13.7117 13.7117 14.4359 14.4359 k = 0.5000 0.1036 0.4658 ( 1344 PWs) bands (ev): -32.8623 -32.8623 -13.9075 -13.9075 -12.5187 -12.5187 -12.4471 -12.4471 -0.2397 -0.2397 6.1237 6.1237 7.1556 7.1556 7.6120 7.6120 12.2489 12.2489 12.2976 12.2976 13.6994 13.6994 14.5392 14.5392 k = 0.5000 0.1110 0.4554 ( 1344 PWs) bands (ev): -32.8624 -32.8624 -13.9070 -13.9070 -12.5198 -12.5198 -12.4442 -12.4442 -0.2308 -0.2308 6.0546 6.0546 7.1685 7.1685 7.6186 7.6186 12.2695 12.2695 12.3185 12.3185 13.6843 13.6843 14.6183 14.6183 k = 0.5000 0.1184 0.4449 ( 1338 PWs) bands (ev): -32.8626 -32.8626 -13.9064 -13.9064 -12.5209 -12.5209 -12.4411 -12.4411 -0.2215 -0.2215 5.9868 5.9868 7.1819 7.1819 7.6220 7.6220 12.2864 12.2864 12.3504 12.3504 13.6672 13.6672 14.6617 14.6617 k = 0.5000 0.1258 0.4344 ( 1344 PWs) bands (ev): -32.8628 -32.8628 -13.9059 -13.9059 -12.5219 -12.5219 -12.4381 -12.4381 -0.2120 -0.2120 5.9205 5.9205 7.1958 7.1958 7.6226 7.6226 12.3013 12.3013 12.3910 12.3910 13.6490 13.6490 14.6936 14.6936 k = 0.5000 0.1332 0.4240 ( 1344 PWs) bands (ev): -32.8630 -32.8630 -13.9054 -13.9054 -12.5230 -12.5230 -12.4350 -12.4350 -0.2024 -0.2024 5.8557 5.8557 7.2100 7.2100 7.6207 7.6207 12.3166 12.3166 12.4379 12.4379 13.6300 13.6300 14.7164 14.7164 k = 0.5000 0.1406 0.4135 ( 1356 PWs) bands (ev): -32.8632 -32.8632 -13.9048 -13.9048 -12.5240 -12.5240 -12.4320 -12.4320 -0.1926 -0.1926 5.7927 5.7927 7.2245 7.2245 7.6165 7.6165 12.3331 12.3331 12.4897 12.4897 13.6106 13.6106 14.7283 14.7283 k = 0.5000 0.1480 0.4030 ( 1356 PWs) bands (ev): -32.8634 -32.8634 -13.9043 -13.9043 -12.5249 -12.5249 -12.4290 -12.4290 -0.1828 -0.1828 5.7317 5.7317 7.2392 7.2392 7.6105 7.6105 12.3515 12.3515 12.5453 12.5453 13.5914 13.5914 14.7269 14.7269 k = 0.5000 0.1554 0.3925 ( 1350 PWs) bands (ev): -32.8635 -32.8635 -13.9038 -13.9038 -12.5258 -12.5258 -12.4260 -12.4260 -0.1730 -0.1730 5.6728 5.6728 7.2539 7.2539 7.6029 7.6029 12.3720 12.3720 12.6040 12.6040 13.5725 13.5725 14.7100 14.7100 k = 0.5000 0.1628 0.3821 ( 1348 PWs) bands (ev): -32.8637 -32.8637 -13.9032 -13.9032 -12.5267 -12.5267 -12.4230 -12.4230 -0.1633 -0.1633 5.6162 5.6162 7.2686 7.2686 7.5942 7.5942 12.3947 12.3947 12.6649 12.6649 13.5542 13.5542 14.6768 14.6768 k = 0.5000 0.1702 0.3716 ( 1348 PWs) bands (ev): -32.8639 -32.8639 -13.9027 -13.9027 -12.5275 -12.5275 -12.4201 -12.4201 -0.1537 -0.1537 5.5621 5.5621 7.2831 7.2831 7.5845 7.5845 12.4199 12.4199 12.7274 12.7274 13.5370 13.5370 14.6275 14.6275 k = 0.5000 0.1776 0.3611 ( 1350 PWs) bands (ev): -32.8641 -32.8641 -13.9023 -13.9023 -12.5283 -12.5283 -12.4173 -12.4173 -0.1444 -0.1444 5.5105 5.5105 7.2972 7.2972 7.5743 7.5743 12.4476 12.4476 12.7905 12.7905 13.5209 13.5209 14.5639 14.5639 k = 0.5000 0.1850 0.3507 ( 1352 PWs) bands (ev): -32.8642 -32.8642 -13.9018 -13.9018 -12.5291 -12.5291 -12.4146 -12.4146 -0.1353 -0.1353 5.4616 5.4616 7.3109 7.3109 7.5639 7.5639 12.4779 12.4779 12.8533 12.8533 13.5066 13.5066 14.4886 14.4886 k = 0.5000 0.1925 0.3402 ( 1344 PWs) bands (ev): -32.8643 -32.8643 -13.9014 -13.9014 -12.5298 -12.5298 -12.4120 -12.4120 -0.1265 -0.1265 5.4155 5.4155 7.3240 7.3240 7.5535 7.5535 12.5110 12.5110 12.9148 12.9148 13.4943 13.4943 14.4044 14.4044 k = 0.5000 0.1999 0.3297 ( 1344 PWs) bands (ev): -32.8645 -32.8645 -13.9009 -13.9009 -12.5305 -12.5305 -12.4095 -12.4095 -0.1182 -0.1182 5.3724 5.3724 7.3363 7.3363 7.5435 7.5435 12.5469 12.5469 12.9739 12.9739 13.4846 13.4846 14.3140 14.3140 k = 0.5000 0.2073 0.3193 ( 1344 PWs) bands (ev): -32.8646 -32.8646 -13.9006 -13.9006 -12.5311 -12.5311 -12.4072 -12.4072 -0.1103 -0.1103 5.3323 5.3323 7.3475 7.3475 7.5341 7.5341 12.5856 12.5856 13.0292 13.0292 13.4783 13.4783 14.2195 14.2195 k = 0.5000 0.2147 0.3088 ( 1348 PWs) bands (ev): -32.8648 -32.8648 -13.9002 -13.9002 -12.5316 -12.5316 -12.4050 -12.4050 -0.1029 -0.1029 5.2953 5.2953 7.3576 7.3576 7.5255 7.5255 12.6273 12.6273 13.0793 13.0793 13.4760 13.4760 14.1228 14.1228 k = 0.5000 0.2221 0.2983 ( 1350 PWs) bands (ev): -32.8649 -32.8649 -13.8999 -13.8999 -12.5321 -12.5321 -12.4029 -12.4029 -0.0960 -0.0960 5.2616 5.2616 7.3663 7.3663 7.5182 7.5182 12.6721 12.6721 13.1227 13.1227 13.4785 13.4785 14.0254 14.0254 k = 0.5000 0.2295 0.2879 ( 1350 PWs) bands (ev): -32.8650 -32.8650 -13.8996 -13.8996 -12.5326 -12.5326 -12.4011 -12.4011 -0.0897 -0.0897 5.2313 5.2313 7.3735 7.3735 7.5121 7.5121 12.7199 12.7199 13.1582 13.1582 13.4864 13.4864 13.9282 13.9282 k = 0.5000 0.2369 0.2774 ( 1350 PWs) bands (ev): -32.8651 -32.8651 -13.8993 -13.8993 -12.5330 -12.5330 -12.3994 -12.3994 -0.0840 -0.0840 5.2043 5.2043 7.3791 7.3791 7.5074 7.5074 12.7710 12.7710 13.1853 13.1853 13.4994 13.4994 13.8322 13.8322 k = 0.5000 0.2443 0.2669 ( 1352 PWs) bands (ev): -32.8652 -32.8652 -13.8991 -13.8991 -12.5334 -12.5334 -12.3980 -12.3980 -0.0791 -0.0791 5.1808 5.1808 7.3832 7.3832 7.5042 7.5042 12.8252 12.8252 13.2046 13.2046 13.5160 13.5160 13.7383 13.7383 k = 0.5000 0.2517 0.2565 ( 1356 PWs) bands (ev): -32.8653 -32.8653 -13.8989 -13.8989 -12.5337 -12.5337 -12.3967 -12.3967 -0.0748 -0.0748 5.1608 5.1608 7.3859 7.3859 7.5022 7.5022 12.8828 12.8828 13.2175 13.2175 13.5329 13.5329 13.6482 13.6482 k = 0.5000 0.2591 0.2460 ( 1358 PWs) bands (ev): -32.8654 -32.8654 -13.8987 -13.8987 -12.5339 -12.5339 -12.3957 -12.3957 -0.0713 -0.0713 5.1443 5.1443 7.3875 7.3875 7.5011 7.5011 12.9436 12.9436 13.2256 13.2256 13.5317 13.5317 13.5787 13.5787 k = 0.5000 0.2665 0.2355 ( 1358 PWs) bands (ev): -32.8655 -32.8655 -13.8986 -13.8986 -12.5341 -12.5341 -12.3949 -12.3949 -0.0685 -0.0685 5.1315 5.1315 7.3884 7.3884 7.5008 7.5008 13.0077 13.0077 13.2305 13.2305 13.4613 13.4613 13.5789 13.5789 k = 0.5000 0.2739 0.2251 ( 1352 PWs) bands (ev): -32.8655 -32.8655 -13.8985 -13.8985 -12.5343 -12.5343 -12.3943 -12.3943 -0.0665 -0.0665 5.1223 5.1223 7.3887 7.3887 7.5008 7.5008 13.0751 13.0751 13.2332 13.2332 13.3795 13.3795 13.5899 13.5899 k = 0.5000 0.2813 0.2146 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5343 -12.5343 -12.3939 -12.3939 -0.0653 -0.0653 5.1168 5.1168 7.3888 7.3888 7.5009 7.5009 13.1454 13.1454 13.2345 13.2345 13.2999 13.2999 13.5975 13.5975 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5344 -12.5344 -12.3938 -12.3938 -0.0649 -0.0649 5.1150 5.1150 7.3888 7.3888 7.5009 7.5009 13.2072 13.2072 13.2307 13.2307 13.2392 13.2392 13.6001 13.6001 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5344 -12.5344 -12.3938 -12.3938 -0.0649 -0.0649 5.1150 5.1150 7.3888 7.3888 7.5009 7.5009 13.2072 13.2072 13.2307 13.2307 13.2392 13.2392 13.6001 13.6001 k = 0.4963 0.2866 0.2161 ( 1350 PWs) bands (ev): -32.8655 -32.8655 -13.8984 -13.8984 -12.5343 -12.5343 -12.3939 -12.3939 -0.0653 -0.0653 5.1168 5.1168 7.3888 7.3888 7.5009 7.5009 13.1459 13.1459 13.2346 13.2346 13.2993 13.2993 13.5975 13.5975 k = 0.4926 0.2844 0.2281 ( 1352 PWs) bands (ev): -32.8655 -32.8655 -13.8985 -13.8985 -12.5343 -12.5343 -12.3943 -12.3943 -0.0665 -0.0665 5.1223 5.1223 7.3887 7.3887 7.5008 7.5008 13.0760 13.0760 13.2334 13.2334 13.3782 13.3782 13.5900 13.5900 k = 0.4890 0.2823 0.2401 ( 1359 PWs) bands (ev): -32.8655 -32.8655 -13.8986 -13.8986 -12.5341 -12.5341 -12.3949 -12.3949 -0.0685 -0.0685 5.1313 5.1313 7.3884 7.3884 7.5008 7.5008 13.0087 13.0087 13.2315 13.2315 13.4583 13.4583 13.5798 13.5798 k = 0.4853 0.2802 0.2522 ( 1357 PWs) bands (ev): -32.8654 -32.8654 -13.8987 -13.8987 -12.5339 -12.5339 -12.3957 -12.3957 -0.0712 -0.0712 5.1440 5.1440 7.3876 7.3876 7.5011 7.5011 12.9443 12.9443 13.2288 13.2288 13.5214 13.5214 13.5850 13.5850 k = 0.4816 0.2781 0.2642 ( 1361 PWs) bands (ev): -32.8654 -32.8654 -13.8989 -13.8989 -12.5337 -12.5337 -12.3967 -12.3967 -0.0747 -0.0747 5.1602 5.1602 7.3859 7.3859 7.5022 7.5022 12.8824 12.8824 13.2256 13.2256 13.5198 13.5198 13.6536 13.6536 k = 0.4779 0.2759 0.2762 ( 1355 PWs) bands (ev): -32.8653 -32.8653 -13.8991 -13.8991 -12.5334 -12.5334 -12.3979 -12.3979 -0.0789 -0.0789 5.1799 5.1799 7.3832 7.3832 7.5043 7.5043 12.8228 12.8228 13.2217 13.2217 13.4963 13.4963 13.7432 13.7432 k = 0.4743 0.2738 0.2882 ( 1355 PWs) bands (ev): -32.8652 -32.8652 -13.8993 -13.8993 -12.5330 -12.5330 -12.3994 -12.3994 -0.0838 -0.0838 5.2031 5.2031 7.3789 7.3789 7.5078 7.5078 12.7648 12.7648 13.2175 13.2175 13.4678 13.4678 13.8378 13.8378 k = 0.4706 0.2717 0.3002 ( 1351 PWs) bands (ev): -32.8650 -32.8650 -13.8996 -13.8996 -12.5326 -12.5326 -12.4010 -12.4010 -0.0894 -0.0894 5.2297 5.2297 7.3730 7.3730 7.5128 7.5128 12.7080 12.7080 13.2128 13.2128 13.4370 13.4370 13.9351 13.9351 k = 0.4669 0.2696 0.3122 ( 1349 PWs) bands (ev): -32.8649 -32.8649 -13.8999 -13.8999 -12.5322 -12.5322 -12.4028 -12.4028 -0.0956 -0.0956 5.2597 5.2597 7.3652 7.3652 7.5196 7.5196 12.6516 12.6516 13.2080 13.2080 13.4055 13.4055 14.0341 14.0341 k = 0.4632 0.2674 0.3242 ( 1345 PWs) bands (ev): -32.8648 -32.8648 -13.9002 -13.9002 -12.5317 -12.5317 -12.4048 -12.4048 -0.1024 -0.1024 5.2930 5.2930 7.3556 7.3556 7.5282 7.5282 12.5948 12.5948 13.2030 13.2030 13.3747 13.3747 14.1340 14.1340 k = 0.4596 0.2653 0.3362 ( 1345 PWs) bands (ev): -32.8646 -32.8646 -13.9005 -13.9005 -12.5311 -12.5311 -12.4070 -12.4070 -0.1098 -0.1098 5.3295 5.3295 7.3443 7.3443 7.5384 7.5384 12.5370 12.5370 13.1980 13.1980 13.3460 13.3460 14.2337 14.2337 k = 0.4559 0.2632 0.3482 ( 1349 PWs) bands (ev): -32.8645 -32.8645 -13.9009 -13.9009 -12.5305 -12.5305 -12.4093 -12.4093 -0.1177 -0.1177 5.3691 5.3691 7.3313 7.3313 7.5502 7.5502 12.4774 12.4774 13.1932 13.1932 13.3205 13.3205 14.3318 14.3318 k = 0.4522 0.2611 0.3602 ( 1349 PWs) bands (ev): -32.8644 -32.8644 -13.9013 -13.9013 -12.5299 -12.5299 -12.4117 -12.4117 -0.1260 -0.1260 5.4117 5.4117 7.3169 7.3169 7.5634 7.5634 12.4154 12.4154 13.1888 13.1888 13.2993 13.2993 14.4266 14.4266 k = 0.4485 0.2590 0.3722 ( 1353 PWs) bands (ev): -32.8642 -32.8642 -13.9018 -13.9018 -12.5292 -12.5292 -12.4143 -12.4143 -0.1348 -0.1348 5.4572 5.4572 7.3011 7.3011 7.5780 7.5780 12.3506 12.3506 13.1851 13.1851 13.2830 13.2830 14.5157 14.5157 k = 0.4449 0.2568 0.3842 ( 1351 PWs) bands (ev): -32.8641 -32.8641 -13.9022 -13.9022 -12.5285 -12.5285 -12.4169 -12.4169 -0.1439 -0.1439 5.5055 5.5055 7.2841 7.2841 7.5937 7.5937 12.2827 12.2827 13.1825 13.1825 13.2721 13.2721 14.5959 14.5959 k = 0.4412 0.2547 0.3962 ( 1349 PWs) bands (ev): -32.8639 -32.8639 -13.9027 -13.9027 -12.5278 -12.5278 -12.4196 -12.4196 -0.1533 -0.1533 5.5565 5.5565 7.2660 7.2660 7.6106 7.6106 12.2118 12.2118 13.1816 13.1816 13.2664 13.2664 14.6631 14.6631 k = 0.4375 0.2526 0.4082 ( 1347 PWs) bands (ev): -32.8637 -32.8637 -13.9032 -13.9032 -12.5270 -12.5270 -12.4224 -12.4224 -0.1631 -0.1631 5.6100 5.6100 7.2468 7.2468 7.6285 7.6285 12.1380 12.1380 13.1827 13.1827 13.2660 13.2660 14.7128 14.7128 k = 0.4338 0.2505 0.4203 ( 1351 PWs) bands (ev): -32.8636 -32.8636 -13.9037 -13.9037 -12.5262 -12.5262 -12.4252 -12.4252 -0.1730 -0.1730 5.6660 5.6660 7.2267 7.2267 7.6473 7.6473 12.0616 12.0616 13.1859 13.1859 13.2708 13.2708 14.7412 14.7412 k = 0.4301 0.2483 0.4323 ( 1347 PWs) bands (ev): -32.8634 -32.8634 -13.9042 -13.9042 -12.5254 -12.5254 -12.4280 -12.4280 -0.1832 -0.1832 5.7242 5.7242 7.2058 7.2058 7.6669 7.6669 11.9830 11.9830 13.1912 13.1912 13.2808 13.2808 14.7464 14.7464 k = 0.4265 0.2462 0.4443 ( 1347 PWs) bands (ev): -32.8632 -32.8632 -13.9047 -13.9047 -12.5246 -12.5246 -12.4309 -12.4309 -0.1934 -0.1934 5.7846 5.7846 7.1841 7.1841 7.6873 7.6873 11.9025 11.9025 13.1984 13.1984 13.2962 13.2962 14.7300 14.7300 k = 0.4228 0.2441 0.4563 ( 1343 PWs) bands (ev): -32.8630 -32.8630 -13.9053 -13.9053 -12.5238 -12.5238 -12.4336 -12.4336 -0.2038 -0.2038 5.8469 5.8469 7.1616 7.1616 7.7085 7.7085 11.8208 11.8208 13.2072 13.2072 13.3170 13.3170 14.6958 14.6958 k = 0.4191 0.2420 0.4683 ( 1339 PWs) bands (ev): -32.8628 -32.8628 -13.9058 -13.9058 -12.5230 -12.5230 -12.4364 -12.4364 -0.2142 -0.2142 5.9110 5.9110 7.1386 7.1386 7.7302 7.7302 11.7383 11.7383 13.2175 13.2175 13.3429 13.3429 14.6484 14.6484 k = 0.4154 0.2399 0.4803 ( 1338 PWs) bands (ev): -32.8626 -32.8626 -13.9063 -13.9063 -12.5222 -12.5222 -12.4390 -12.4390 -0.2246 -0.2246 5.9767 5.9767 7.1148 7.1148 7.7526 7.7526 11.6554 11.6554 13.2294 13.2294 13.3738 13.3738 14.5920 14.5920 k = 0.4118 0.2377 0.4923 ( 1338 PWs) bands (ev): -32.8625 -32.8625 -13.9068 -13.9068 -12.5214 -12.5214 -12.4416 -12.4416 -0.2351 -0.2351 6.0439 6.0439 7.0906 7.0906 7.7754 7.7754 11.5725 11.5725 13.2429 13.2429 13.4092 13.4092 14.5302 14.5302 k = 0.4081 0.2356 0.5043 ( 1339 PWs) bands (ev): -32.8623 -32.8623 -13.9073 -13.9073 -12.5207 -12.5207 -12.4440 -12.4440 -0.2455 -0.2455 6.1124 6.1124 7.0658 7.0658 7.7988 7.7988 11.4900 11.4900 13.2580 13.2580 13.4488 13.4488 14.4654 14.4654 k = 0.4044 0.2335 0.5163 ( 1337 PWs) bands (ev): -32.8622 -32.8622 -13.9078 -13.9078 -12.5201 -12.5201 -12.4463 -12.4463 -0.2558 -0.2558 6.1819 6.1819 7.0405 7.0405 7.8226 7.8226 11.4083 11.4083 13.2748 13.2748 13.4921 13.4921 14.3997 14.3997 k = 0.4007 0.2314 0.5283 ( 1333 PWs) bands (ev): -32.8620 -32.8620 -13.9083 -13.9083 -12.5194 -12.5194 -12.4484 -12.4484 -0.2660 -0.2660 6.2523 6.2523 7.0147 7.0147 7.8467 7.8467 11.3277 11.3277 13.2934 13.2934 13.5387 13.5387 14.3347 14.3347 k = 0.3971 0.2292 0.5403 ( 1339 PWs) bands (ev): -32.8619 -32.8619 -13.9087 -13.9087 -12.5189 -12.5189 -12.4503 -12.4503 -0.2761 -0.2761 6.3234 6.3234 6.9886 6.9886 7.8712 7.8712 11.2485 11.2485 13.3137 13.3137 13.5881 13.5881 14.2715 14.2715 k = 0.3934 0.2271 0.5523 ( 1339 PWs) bands (ev): -32.8618 -32.8618 -13.9091 -13.9091 -12.5185 -12.5185 -12.4519 -12.4519 -0.2861 -0.2861 6.3950 6.3950 6.9621 6.9621 7.8960 7.8960 11.1709 11.1709 13.3356 13.3356 13.6399 13.6399 14.2114 14.2114 k = 0.3897 0.2250 0.5643 ( 1341 PWs) bands (ev): -32.8617 -32.8617 -13.9094 -13.9094 -12.5181 -12.5181 -12.4534 -12.4534 -0.2960 -0.2960 6.4668 6.4668 6.9354 6.9354 7.9211 7.9211 11.0951 11.0951 13.3591 13.3591 13.6932 13.6932 14.1554 14.1554 k = 0.3860 0.2229 0.5764 ( 1341 PWs) bands (ev): -32.8616 -32.8616 -13.9098 -13.9098 -12.5178 -12.5178 -12.4546 -12.4546 -0.3057 -0.3057 6.5385 6.5385 6.9085 6.9085 7.9464 7.9464 11.0213 11.0213 13.3841 13.3841 13.7469 13.7469 14.1052 14.1052 k = 0.3824 0.2208 0.5884 ( 1346 PWs) bands (ev): -32.8615 -32.8615 -13.9100 -13.9100 -12.5176 -12.5176 -12.4555 -12.4555 -0.3153 -0.3153 6.6096 6.6096 6.8821 6.8821 7.9719 7.9719 10.9495 10.9495 13.4104 13.4104 13.7986 13.7986 14.0633 14.0633 k = 0.3787 0.2186 0.6004 ( 1346 PWs) bands (ev): -32.8615 -32.8615 -13.9102 -13.9102 -12.5175 -12.5175 -12.4562 -12.4562 -0.3248 -0.3248 6.6786 6.6786 6.8572 6.8572 7.9976 7.9976 10.8800 10.8800 13.4378 13.4378 13.8425 13.8425 14.0357 14.0357 k = 0.3750 0.2165 0.6124 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.6250-0.0722 0.4082 ( 1334 PWs) bands (ev): -32.8613 -32.8613 -13.9104 -13.9104 -12.5174 -12.5174 -12.4566 -12.4566 -0.3341 -0.3341 6.7395 6.7395 6.8399 6.8399 8.0235 8.0235 10.8127 10.8127 13.4661 13.4661 13.8666 13.8666 14.0346 14.0346 k = 0.6188-0.0830 0.4082 ( 1338 PWs) bands (ev): -32.8613 -32.8613 -13.9105 -13.9105 -12.5174 -12.5174 -12.4570 -12.4570 -0.3502 -0.3502 6.8027 6.8027 6.8526 6.8526 8.0684 8.0684 10.7017 10.7017 13.5137 13.5137 13.8829 13.8829 14.0600 14.0600 k = 0.6125-0.0938 0.4082 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9107 -13.9107 -12.5174 -12.5174 -12.4572 -12.4572 -0.3665 -0.3665 6.7971 6.7971 6.9384 6.9384 8.1145 8.1145 10.5935 10.5935 13.5593 13.5593 13.8973 13.8973 14.0786 14.0786 k = 0.6062-0.1046 0.4082 ( 1342 PWs) bands (ev): -32.8612 -32.8612 -13.9108 -13.9108 -12.5175 -12.5175 -12.4573 -12.4573 -0.3830 -0.3830 6.7836 6.7836 7.0361 7.0361 8.1617 8.1617 10.4880 10.4880 13.6026 13.6026 13.9079 13.9079 13.9800 13.9800 k = 0.6000-0.1155 0.4082 ( 1348 PWs) bands (ev): -32.8612 -32.8612 -13.9109 -13.9109 -12.5177 -12.5177 -12.4571 -12.4571 -0.3994 -0.3994 6.7701 6.7701 7.1372 7.1372 8.2096 8.2096 10.3850 10.3850 13.6433 13.6433 13.8438 13.8438 13.9266 13.9266 k = 0.5938-0.1263 0.4082 ( 1342 PWs) bands (ev): -32.8612 -32.8612 -13.9109 -13.9109 -12.5180 -12.5180 -12.4568 -12.4568 -0.4156 -0.4156 6.7573 6.7573 7.2408 7.2408 8.2580 8.2580 10.2846 10.2846 13.6751 13.6751 13.7271 13.7271 13.9350 13.9350 k = 0.5875-0.1371 0.4082 ( 1338 PWs) bands (ev): -32.8611 -32.8611 -13.9110 -13.9110 -12.5183 -12.5183 -12.4564 -12.4564 -0.4315 -0.4315 6.7453 6.7453 7.3463 7.3463 8.3066 8.3066 10.1864 10.1864 13.5935 13.5935 13.7246 13.7246 13.9437 13.9437 k = 0.5813-0.1479 0.4082 ( 1336 PWs) bands (ev): -32.8611 -32.8611 -13.9110 -13.9110 -12.5187 -12.5187 -12.4558 -12.4558 -0.4469 -0.4469 6.7343 6.7343 7.4532 7.4532 8.3550 8.3550 10.0903 10.0903 13.4790 13.4790 13.7573 13.7573 13.9516 13.9516 k = 0.5750-0.1588 0.4082 ( 1336 PWs) bands (ev): -32.8611 -32.8611 -13.9110 -13.9110 -12.5191 -12.5191 -12.4552 -12.4552 -0.4616 -0.4616 6.7241 6.7241 7.5612 7.5612 8.4029 8.4029 9.9961 9.9961 13.3688 13.3688 13.7887 13.7887 13.9586 13.9586 k = 0.5687-0.1696 0.4082 ( 1334 PWs) bands (ev): -32.8610 -32.8610 -13.9110 -13.9110 -12.5195 -12.5195 -12.4545 -12.4545 -0.4757 -0.4757 6.7148 6.7148 7.6698 7.6698 8.4498 8.4498 9.9035 9.9035 13.2643 13.2643 13.8176 13.8176 13.9647 13.9647 k = 0.5625-0.1804 0.4082 ( 1334 PWs) bands (ev): -32.8610 -32.8610 -13.9110 -13.9110 -12.5200 -12.5200 -12.4538 -12.4538 -0.4888 -0.4888 6.7065 6.7065 7.7786 7.7786 8.4954 8.4954 9.8122 9.8122 13.1663 13.1663 13.8437 13.8437 13.9699 13.9699 k = 0.5563-0.1912 0.4082 ( 1332 PWs) bands (ev): -32.8610 -32.8610 -13.9110 -13.9110 -12.5204 -12.5204 -12.4530 -12.4530 -0.5010 -0.5010 6.6989 6.6989 7.8872 7.8872 8.5392 8.5392 9.7221 9.7221 13.0752 13.0752 13.8666 13.8666 13.9732 13.9732 k = 0.5500-0.2021 0.4082 ( 1332 PWs) bands (ev): -32.8610 -32.8610 -13.9109 -13.9109 -12.5209 -12.5209 -12.4523 -12.4523 -0.5122 -0.5122 6.6922 6.6922 7.9949 7.9949 8.5808 8.5808 9.6327 9.6327 12.9916 12.9916 13.8853 13.8853 13.9667 13.9667 k = 0.5437-0.2129 0.4082 ( 1344 PWs) bands (ev): -32.8611 -32.8611 -13.9109 -13.9109 -12.5213 -12.5213 -12.4516 -12.4516 -0.5223 -0.5223 6.6864 6.6864 8.1012 8.1012 8.6199 8.6199 9.5439 9.5439 12.9161 12.9161 13.8948 13.8948 13.9408 13.9408 k = 0.5375-0.2237 0.4082 ( 1344 PWs) bands (ev): -32.8611 -32.8611 -13.9109 -13.9109 -12.5217 -12.5217 -12.4510 -12.4510 -0.5312 -0.5312 6.6813 6.6813 8.2052 8.2052 8.6564 8.6564 9.4556 9.4556 12.8492 12.8492 13.8767 13.8767 13.9328 13.9328 k = 0.5312-0.2345 0.4082 ( 1344 PWs) bands (ev): -32.8611 -32.8611 -13.9109 -13.9109 -12.5220 -12.5220 -12.4504 -12.4504 -0.5388 -0.5388 6.6771 6.6771 8.3058 8.3058 8.6902 8.6902 9.3675 9.3675 12.7915 12.7915 13.8419 13.8419 13.9396 13.9396 k = 0.5250-0.2454 0.4082 ( 1348 PWs) bands (ev): -32.8611 -32.8611 -13.9109 -13.9109 -12.5223 -12.5223 -12.4499 -12.4499 -0.5451 -0.5451 6.6736 6.6736 8.4010 8.4010 8.7223 8.7223 9.2799 9.2799 12.7435 12.7435 13.8080 13.8080 13.9468 13.9468 k = 0.5188-0.2562 0.4082 ( 1352 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5225 -12.5225 -12.4495 -12.4495 -0.5500 -0.5500 6.6709 6.6709 8.4870 8.4870 8.7547 8.7547 9.1934 9.1934 12.7056 12.7056 13.7794 13.7794 13.9523 13.9523 k = 0.5125-0.2670 0.4082 ( 1352 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5227 -12.5227 -12.4492 -12.4492 -0.5535 -0.5535 6.6690 6.6690 8.5570 8.5570 8.7917 8.7917 9.1097 9.1097 12.6783 12.6783 13.7578 13.7578 13.9560 13.9560 k = 0.5062-0.2778 0.4082 ( 1352 PWs) bands (ev): -32.8611 -32.8611 -13.9108 -13.9108 -12.5228 -12.5228 -12.4491 -12.4491 -0.5557 -0.5557 6.6678 6.6678 8.6023 8.6023 8.8356 8.8356 9.0349 9.0349 12.6618 12.6618 13.7445 13.7445 13.9581 13.9581 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -32.8612 -32.8612 -13.9108 -13.9108 -12.5229 -12.5229 -12.4490 -12.4490 -0.5564 -0.5564 6.6675 6.6675 8.6176 8.6176 8.8643 8.8643 8.9957 8.9957 12.6562 12.6562 13.7399 13.7399 13.9588 13.9588 Writing output data file YAs.save init_run : 0.12s CPU 0.25s WALL ( 1 calls) electrons : 29.56s CPU 30.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 29.55s CPU 30.39s 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 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 366 calls) cegterg : 24.29s CPU 24.85s WALL ( 392 calls) Called by sum_band: Called by *egterg: h_psi : 11.31s CPU 11.98s WALL ( 5466 calls) s_psi : 0.48s CPU 0.46s WALL ( 5466 calls) g_psi : 0.02s CPU 0.04s WALL ( 4708 calls) cdiaghg : 12.55s CPU 12.60s WALL ( 5074 calls) cegterg:over : 0.80s CPU 0.82s WALL ( 4708 calls) cegterg:upda : 0.55s CPU 0.57s WALL ( 4708 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 1112 calls) cdiaghg:chol : 0.60s CPU 0.64s WALL ( 5074 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 5074 calls) cdiaghg:para : 0.74s CPU 0.83s WALL ( 10148 calls) Called by h_psi: h_psi:vloc : 10.24s CPU 10.86s WALL ( 5466 calls) h_psi:vnl : 1.04s CPU 1.10s WALL ( 5466 calls) add_vuspsi : 0.54s CPU 0.58s WALL ( 5466 calls) General routines calbec : 0.50s CPU 0.51s WALL ( 5466 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.42s CPU 9.99s WALL ( 320900 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 732 calls) Parallel routines fft_scatter : 5.84s CPU 6.18s WALL ( 320923 calls) PWSCF : 36.16s CPU 45.28s WALL This run was terminated on: 13:25:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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