Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:17:47 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./AsH3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 29 8 1372 1025 152 Max 37 30 9 1378 1046 159 Sum 2593 2145 601 98985 74509 11123 bravais-lattice index = 14 lattice parameter (alat) = 12.0942 a.u. unit-cell volume = 1769.0350 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.094246 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) As 5.00 74.92160 As( 1.00) 24 Sym. Ops. (no inversion) found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 194 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 2) = ( 0.0000000 0.0200000 -0.0000000), wk = 0.0051546 k( 3) = ( 0.0000000 0.0400000 -0.0000000), wk = 0.0051546 k( 4) = ( 0.0000000 0.0600000 -0.0000000), wk = 0.0051546 k( 5) = ( 0.0000000 0.0800000 -0.0000000), wk = 0.0051546 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0051546 k( 7) = ( 0.0000000 0.1200000 -0.0000000), wk = 0.0051546 k( 8) = ( 0.0000000 0.1400000 -0.0000000), wk = 0.0051546 k( 9) = ( 0.0000000 0.1600000 -0.0000000), wk = 0.0051546 k( 10) = ( 0.0000000 0.1800000 -0.0000000), wk = 0.0051546 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0051546 k( 12) = ( 0.0000000 0.2200000 -0.0000000), wk = 0.0051546 k( 13) = ( 0.0000000 0.2400000 -0.0000000), wk = 0.0051546 k( 14) = ( 0.0000000 0.2600000 -0.0000000), wk = 0.0051546 k( 15) = ( 0.0000000 0.2800000 -0.0000000), wk = 0.0051546 k( 16) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0051546 k( 17) = ( 0.0000000 0.3200000 -0.0000000), wk = 0.0051546 k( 18) = ( 0.0000000 0.3400000 -0.0000000), wk = 0.0051546 k( 19) = ( 0.0000000 0.3600000 -0.0000000), wk = 0.0051546 k( 20) = ( 0.0000000 0.3800000 -0.0000000), wk = 0.0051546 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0051546 k( 22) = ( 0.0000000 0.4200000 -0.0000000), wk = 0.0051546 k( 23) = ( 0.0000000 0.4400000 -0.0000000), wk = 0.0051546 k( 24) = ( 0.0000000 0.4600000 -0.0000000), wk = 0.0051546 k( 25) = ( 0.0000000 0.4800000 -0.0000000), wk = 0.0051546 k( 26) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051546 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051546 k( 28) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0051546 k( 29) = ( 0.0400000 0.5000000 -0.0000000), wk = 0.0051546 k( 30) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0051546 k( 31) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0051546 k( 32) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0051546 k( 33) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0051546 k( 34) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0051546 k( 35) = ( 0.1600000 0.5000000 -0.0000000), wk = 0.0051546 k( 36) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0051546 k( 37) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0051546 k( 38) = ( 0.2200000 0.5000000 -0.0000000), wk = 0.0051546 k( 39) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0051546 k( 40) = ( 0.2600000 0.5000000 -0.0000000), wk = 0.0051546 k( 41) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0051546 k( 42) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0051546 k( 43) = ( 0.3200000 0.5000000 -0.0000000), wk = 0.0051546 k( 44) = ( 0.3400000 0.5000000 -0.0000000), wk = 0.0051546 k( 45) = ( 0.3600000 0.5000000 -0.0000000), wk = 0.0051546 k( 46) = ( 0.3800000 0.5000000 -0.0000000), wk = 0.0051546 k( 47) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0051546 k( 48) = ( 0.4200000 0.5000000 -0.0000000), wk = 0.0051546 k( 49) = ( 0.4400000 0.5000000 -0.0000000), wk = 0.0051546 k( 50) = ( 0.4600000 0.5000000 -0.0000000), wk = 0.0051546 k( 51) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0051546 k( 52) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051546 k( 53) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051546 k( 54) = ( 0.4857143 0.4857143 -0.0000000), wk = 0.0051546 k( 55) = ( 0.4714286 0.4714286 -0.0000000), wk = 0.0051546 k( 56) = ( 0.4571429 0.4571429 -0.0000000), wk = 0.0051546 k( 57) = ( 0.4428571 0.4428571 -0.0000000), wk = 0.0051546 k( 58) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0051546 k( 59) = ( 0.4142857 0.4142857 -0.0000000), wk = 0.0051546 k( 60) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0051546 k( 61) = ( 0.3857143 0.3857143 -0.0000000), wk = 0.0051546 k( 62) = ( 0.3714286 0.3714286 -0.0000000), wk = 0.0051546 k( 63) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0051546 k( 64) = ( 0.3428571 0.3428571 -0.0000000), wk = 0.0051546 k( 65) = ( 0.3285714 0.3285714 -0.0000000), wk = 0.0051546 k( 66) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0051546 k( 67) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0051546 k( 68) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0051546 k( 69) = ( 0.2714286 0.2714286 -0.0000000), wk = 0.0051546 k( 70) = ( 0.2571429 0.2571429 -0.0000000), wk = 0.0051546 k( 71) = ( 0.2428571 0.2428571 -0.0000000), wk = 0.0051546 k( 72) = ( 0.2285714 0.2285714 -0.0000000), wk = 0.0051546 k( 73) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0051546 k( 74) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0051546 k( 75) = ( 0.1857143 0.1857143 -0.0000000), wk = 0.0051546 k( 76) = ( 0.1714286 0.1714286 -0.0000000), wk = 0.0051546 k( 77) = ( 0.1571429 0.1571429 -0.0000000), wk = 0.0051546 k( 78) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0051546 k( 79) = ( 0.1285714 0.1285714 -0.0000000), wk = 0.0051546 k( 80) = ( 0.1142857 0.1142857 -0.0000000), wk = 0.0051546 k( 81) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0051546 k( 82) = ( 0.0857143 0.0857143 -0.0000000), wk = 0.0051546 k( 83) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0051546 k( 84) = ( 0.0571429 0.0571429 -0.0000000), wk = 0.0051546 k( 85) = ( 0.0428571 0.0428571 -0.0000000), wk = 0.0051546 k( 86) = ( 0.0285714 0.0285714 -0.0000000), wk = 0.0051546 k( 87) = ( 0.0142857 0.0142857 -0.0000000), wk = 0.0051546 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 90) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0051546 k( 91) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0051546 k( 92) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0051546 k( 93) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0051546 k( 94) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0051546 k( 95) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0051546 k( 96) = ( 0.0813954 0.0813953 0.0813953), wk = 0.0051546 k( 97) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0051546 k( 98) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0051546 k( 99) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0051546 k( 100) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0051546 k( 101) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0051546 k( 102) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0051546 k( 103) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0051546 k( 104) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0051546 k( 105) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0051546 k( 106) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0051546 k( 107) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0051546 k( 108) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0051546 k( 109) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0051546 k( 110) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0051546 k( 111) = ( 0.2558140 0.2558140 0.2558139), wk = 0.0051546 k( 112) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0051546 k( 113) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0051546 k( 114) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0051546 k( 115) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0051546 k( 116) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0051546 k( 117) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0051546 k( 118) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0051546 k( 119) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0051546 k( 120) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0051546 k( 121) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0051546 k( 122) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0051546 k( 123) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0051546 k( 124) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0051546 k( 125) = ( 0.4186047 0.4186046 0.4186046), wk = 0.0051546 k( 126) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0051546 k( 127) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0051546 k( 128) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0051546 k( 129) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0051546 k( 130) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0051546 k( 131) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0051546 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 k( 134) = ( 0.4857143 0.5000000 0.4857143), wk = 0.0051546 k( 135) = ( 0.4714286 0.5000000 0.4714286), wk = 0.0051546 k( 136) = ( 0.4571429 0.5000000 0.4571429), wk = 0.0051546 k( 137) = ( 0.4428571 0.5000000 0.4428571), wk = 0.0051546 k( 138) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0051546 k( 139) = ( 0.4142857 0.5000000 0.4142857), wk = 0.0051546 k( 140) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0051546 k( 141) = ( 0.3857143 0.5000000 0.3857143), wk = 0.0051546 k( 142) = ( 0.3714286 0.5000000 0.3714286), wk = 0.0051546 k( 143) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0051546 k( 144) = ( 0.3428571 0.5000000 0.3428571), wk = 0.0051546 k( 145) = ( 0.3285714 0.5000000 0.3285714), wk = 0.0051546 k( 146) = ( 0.3142857 0.5000000 0.3142857), wk = 0.0051546 k( 147) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0051546 k( 148) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0051546 k( 149) = ( 0.2714286 0.5000000 0.2714286), wk = 0.0051546 k( 150) = ( 0.2571429 0.5000000 0.2571429), wk = 0.0051546 k( 151) = ( 0.2428571 0.5000000 0.2428571), wk = 0.0051546 k( 152) = ( 0.2285714 0.5000000 0.2285714), wk = 0.0051546 k( 153) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0051546 k( 154) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0051546 k( 155) = ( 0.1857143 0.5000000 0.1857143), wk = 0.0051546 k( 156) = ( 0.1714286 0.5000000 0.1714286), wk = 0.0051546 k( 157) = ( 0.1571429 0.5000000 0.1571429), wk = 0.0051546 k( 158) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0051546 k( 159) = ( 0.1285714 0.5000000 0.1285714), wk = 0.0051546 k( 160) = ( 0.1142857 0.5000000 0.1142857), wk = 0.0051546 k( 161) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0051546 k( 162) = ( 0.0857143 0.5000000 0.0857143), wk = 0.0051546 k( 163) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0051546 k( 164) = ( 0.0571429 0.5000000 0.0571429), wk = 0.0051546 k( 165) = ( 0.0428571 0.5000000 0.0428571), wk = 0.0051546 k( 166) = ( 0.0285714 0.5000000 0.0285714), wk = 0.0051546 k( 167) = ( 0.0142857 0.5000000 0.0142857), wk = 0.0051546 k( 168) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0051546 k( 169) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0051546 k( 170) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0051546 k( 171) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0051546 k( 172) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0051546 k( 173) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0051546 k( 174) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0051546 k( 175) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0051546 k( 176) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0051546 k( 177) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0051546 k( 178) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0051546 k( 179) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0051546 k( 180) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0051546 k( 181) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0051546 k( 182) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0051546 k( 183) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0051546 k( 184) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0051546 k( 185) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0051546 k( 186) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0051546 k( 187) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0051546 k( 188) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0051546 k( 189) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0051546 k( 190) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0051546 k( 191) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0051546 k( 192) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0051546 k( 193) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0051546 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 2) = ( 0.0000000 0.0200000 0.0000000), wk = 0.0051546 k( 3) = ( 0.0000000 0.0400000 0.0000000), wk = 0.0051546 k( 4) = ( 0.0000000 0.0600000 0.0000000), wk = 0.0051546 k( 5) = ( 0.0000000 0.0800000 0.0000000), wk = 0.0051546 k( 6) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0051546 k( 7) = ( 0.0000000 0.1200000 0.0000000), wk = 0.0051546 k( 8) = ( 0.0000000 0.1400000 0.0000000), wk = 0.0051546 k( 9) = ( 0.0000000 0.1600000 0.0000000), wk = 0.0051546 k( 10) = ( 0.0000000 0.1800000 0.0000000), wk = 0.0051546 k( 11) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0051546 k( 12) = ( 0.0000000 0.2200000 0.0000000), wk = 0.0051546 k( 13) = ( 0.0000000 0.2400000 0.0000000), wk = 0.0051546 k( 14) = ( 0.0000000 0.2600000 0.0000000), wk = 0.0051546 k( 15) = ( 0.0000000 0.2800000 0.0000000), wk = 0.0051546 k( 16) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0051546 k( 17) = ( 0.0000000 0.3200000 0.0000000), wk = 0.0051546 k( 18) = ( 0.0000000 0.3400000 0.0000000), wk = 0.0051546 k( 19) = ( 0.0000000 0.3600000 0.0000000), wk = 0.0051546 k( 20) = ( 0.0000000 0.3800000 0.0000000), wk = 0.0051546 k( 21) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0051546 k( 22) = ( 0.0000000 0.4200000 0.0000000), wk = 0.0051546 k( 23) = ( 0.0000000 0.4400000 0.0000000), wk = 0.0051546 k( 24) = ( 0.0000000 0.4600000 0.0000000), wk = 0.0051546 k( 25) = ( 0.0000000 0.4800000 0.0000000), wk = 0.0051546 k( 26) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051546 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051546 k( 28) = ( 0.0200000 0.5000000 0.0000000), wk = 0.0051546 k( 29) = ( 0.0400000 0.5000000 0.0000000), wk = 0.0051546 k( 30) = ( 0.0600000 0.5000000 0.0000000), wk = 0.0051546 k( 31) = ( 0.0800000 0.5000000 0.0000000), wk = 0.0051546 k( 32) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0051546 k( 33) = ( 0.1200000 0.5000000 0.0000000), wk = 0.0051546 k( 34) = ( 0.1400000 0.5000000 0.0000000), wk = 0.0051546 k( 35) = ( 0.1600000 0.5000000 0.0000000), wk = 0.0051546 k( 36) = ( 0.1800000 0.5000000 0.0000000), wk = 0.0051546 k( 37) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0051546 k( 38) = ( 0.2200000 0.5000000 0.0000000), wk = 0.0051546 k( 39) = ( 0.2400000 0.5000000 0.0000000), wk = 0.0051546 k( 40) = ( 0.2600000 0.5000000 0.0000000), wk = 0.0051546 k( 41) = ( 0.2800000 0.5000000 0.0000000), wk = 0.0051546 k( 42) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0051546 k( 43) = ( 0.3200000 0.5000000 0.0000000), wk = 0.0051546 k( 44) = ( 0.3400000 0.5000000 0.0000000), wk = 0.0051546 k( 45) = ( 0.3600000 0.5000000 0.0000000), wk = 0.0051546 k( 46) = ( 0.3800000 0.5000000 0.0000000), wk = 0.0051546 k( 47) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0051546 k( 48) = ( 0.4200000 0.5000000 0.0000000), wk = 0.0051546 k( 49) = ( 0.4400000 0.5000000 0.0000000), wk = 0.0051546 k( 50) = ( 0.4600000 0.5000000 0.0000000), wk = 0.0051546 k( 51) = ( 0.4800000 0.5000000 0.0000000), wk = 0.0051546 k( 52) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051546 k( 53) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051546 k( 54) = ( 0.4857143 0.4857143 0.0000000), wk = 0.0051546 k( 55) = ( 0.4714286 0.4714286 0.0000000), wk = 0.0051546 k( 56) = ( 0.4571429 0.4571429 0.0000000), wk = 0.0051546 k( 57) = ( 0.4428571 0.4428571 0.0000000), wk = 0.0051546 k( 58) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0051546 k( 59) = ( 0.4142857 0.4142857 0.0000000), wk = 0.0051546 k( 60) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0051546 k( 61) = ( 0.3857143 0.3857143 0.0000000), wk = 0.0051546 k( 62) = ( 0.3714286 0.3714286 0.0000000), wk = 0.0051546 k( 63) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0051546 k( 64) = ( 0.3428571 0.3428571 0.0000000), wk = 0.0051546 k( 65) = ( 0.3285714 0.3285714 -0.0000000), wk = 0.0051546 k( 66) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0051546 k( 67) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0051546 k( 68) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0051546 k( 69) = ( 0.2714286 0.2714286 0.0000000), wk = 0.0051546 k( 70) = ( 0.2571429 0.2571429 0.0000000), wk = 0.0051546 k( 71) = ( 0.2428571 0.2428571 -0.0000000), wk = 0.0051546 k( 72) = ( 0.2285714 0.2285714 0.0000000), wk = 0.0051546 k( 73) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0051546 k( 74) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0051546 k( 75) = ( 0.1857143 0.1857143 0.0000000), wk = 0.0051546 k( 76) = ( 0.1714286 0.1714286 0.0000000), wk = 0.0051546 k( 77) = ( 0.1571429 0.1571429 -0.0000000), wk = 0.0051546 k( 78) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0051546 k( 79) = ( 0.1285714 0.1285714 0.0000000), wk = 0.0051546 k( 80) = ( 0.1142857 0.1142857 -0.0000000), wk = 0.0051546 k( 81) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0051546 k( 82) = ( 0.0857143 0.0857143 0.0000000), wk = 0.0051546 k( 83) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0051546 k( 84) = ( 0.0571429 0.0571429 -0.0000000), wk = 0.0051546 k( 85) = ( 0.0428571 0.0428571 -0.0000000), wk = 0.0051546 k( 86) = ( 0.0285714 0.0285714 -0.0000000), wk = 0.0051546 k( 87) = ( 0.0142857 0.0142857 0.0000000), wk = 0.0051546 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051546 k( 90) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0051546 k( 91) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0051546 k( 92) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0051546 k( 93) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0051546 k( 94) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0051546 k( 95) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0051546 k( 96) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0051546 k( 97) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0051546 k( 98) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0051546 k( 99) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0051546 k( 100) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0051546 k( 101) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0051546 k( 102) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0051546 k( 103) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0051546 k( 104) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0051546 k( 105) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0051546 k( 106) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0051546 k( 107) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0051546 k( 108) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0051546 k( 109) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0051546 k( 110) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0051546 k( 111) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0051546 k( 112) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0051546 k( 113) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0051546 k( 114) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0051546 k( 115) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0051546 k( 116) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0051546 k( 117) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0051546 k( 118) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0051546 k( 119) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0051546 k( 120) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0051546 k( 121) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0051546 k( 122) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0051546 k( 123) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0051546 k( 124) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0051546 k( 125) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0051546 k( 126) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0051546 k( 127) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0051546 k( 128) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0051546 k( 129) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0051546 k( 130) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0051546 k( 131) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0051546 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 k( 134) = ( 0.4857143 0.5000000 0.4857143), wk = 0.0051546 k( 135) = ( 0.4714286 0.5000000 0.4714286), wk = 0.0051546 k( 136) = ( 0.4571429 0.5000000 0.4571429), wk = 0.0051546 k( 137) = ( 0.4428571 0.5000000 0.4428571), wk = 0.0051546 k( 138) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0051546 k( 139) = ( 0.4142857 0.5000000 0.4142857), wk = 0.0051546 k( 140) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0051546 k( 141) = ( 0.3857143 0.5000000 0.3857143), wk = 0.0051546 k( 142) = ( 0.3714286 0.5000000 0.3714286), wk = 0.0051546 k( 143) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0051546 k( 144) = ( 0.3428571 0.5000000 0.3428571), wk = 0.0051546 k( 145) = ( 0.3285714 0.5000000 0.3285714), wk = 0.0051546 k( 146) = ( 0.3142857 0.5000000 0.3142857), wk = 0.0051546 k( 147) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0051546 k( 148) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0051546 k( 149) = ( 0.2714286 0.5000000 0.2714286), wk = 0.0051546 k( 150) = ( 0.2571429 0.5000000 0.2571429), wk = 0.0051546 k( 151) = ( 0.2428571 0.5000000 0.2428571), wk = 0.0051546 k( 152) = ( 0.2285714 0.5000000 0.2285714), wk = 0.0051546 k( 153) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0051546 k( 154) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0051546 k( 155) = ( 0.1857143 0.5000000 0.1857143), wk = 0.0051546 k( 156) = ( 0.1714286 0.5000000 0.1714286), wk = 0.0051546 k( 157) = ( 0.1571429 0.5000000 0.1571429), wk = 0.0051546 k( 158) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0051546 k( 159) = ( 0.1285714 0.5000000 0.1285714), wk = 0.0051546 k( 160) = ( 0.1142857 0.5000000 0.1142857), wk = 0.0051546 k( 161) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0051546 k( 162) = ( 0.0857143 0.5000000 0.0857143), wk = 0.0051546 k( 163) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0051546 k( 164) = ( 0.0571429 0.5000000 0.0571429), wk = 0.0051546 k( 165) = ( 0.0428571 0.5000000 0.0428571), wk = 0.0051546 k( 166) = ( 0.0285714 0.5000000 0.0285714), wk = 0.0051546 k( 167) = ( 0.0142857 0.5000000 0.0142857), wk = 0.0051546 k( 168) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0051546 k( 169) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0051546 k( 170) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0051546 k( 171) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0051546 k( 172) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0051546 k( 173) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0051546 k( 174) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0051546 k( 175) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0051546 k( 176) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0051546 k( 177) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0051546 k( 178) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0051546 k( 179) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0051546 k( 180) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0051546 k( 181) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0051546 k( 182) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0051546 k( 183) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0051546 k( 184) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0051546 k( 185) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0051546 k( 186) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0051546 k( 187) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0051546 k( 188) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0051546 k( 189) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0051546 k( 190) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0051546 k( 191) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0051546 k( 192) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0051546 k( 193) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0051546 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0051546 Dense grid: 98985 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 74509 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.17 Mb ( 136, 80) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1374) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 80, 2, 40) The potential is recalculated from file : ./AsH3.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.4 secs Computing kpt #: 7 total cpu time spent up to now is 9.3 secs Computing kpt #: 8 total cpu time spent up to now is 10.4 secs Computing kpt #: 9 total cpu time spent up to now is 11.4 secs Computing kpt #: 10 total cpu time spent up to now is 12.4 secs Computing kpt #: 11 total cpu time spent up to now is 13.4 secs Computing kpt #: 12 total cpu time spent up to now is 14.3 secs Computing kpt #: 13 total cpu time spent up to now is 15.2 secs Computing kpt #: 14 total cpu time spent up to now is 16.1 secs Computing kpt #: 15 total cpu time spent up to now is 17.1 secs Computing kpt #: 16 total cpu time spent up to now is 18.0 secs Computing kpt #: 17 total cpu time spent up to now is 18.9 secs Computing kpt #: 18 total cpu time spent up to now is 19.7 secs Computing kpt #: 19 total cpu time spent up to now is 20.5 secs Computing kpt #: 20 total cpu time spent up to now is 21.5 secs Computing kpt #: 21 total cpu time spent up to now is 22.6 secs Computing kpt #: 22 total cpu time spent up to now is 23.6 secs Computing kpt #: 23 total cpu time spent up to now is 24.7 secs Computing kpt #: 24 total cpu time spent up to now is 25.7 secs Computing kpt #: 25 total cpu time spent up to now is 26.7 secs Computing kpt #: 26 total cpu time spent up to now is 27.6 secs Computing kpt #: 27 total cpu time spent up to now is 28.7 secs Computing kpt #: 28 total cpu time spent up to now is 29.7 secs Computing kpt #: 29 total cpu time spent up to now is 30.6 secs Computing kpt #: 30 total cpu time spent up to now is 31.6 secs Computing kpt #: 31 total cpu time spent up to now is 32.5 secs Computing kpt #: 32 total cpu time spent up to now is 33.4 secs Computing kpt #: 33 total cpu time spent up to now is 34.3 secs Computing kpt #: 34 total cpu time spent up to now is 35.2 secs Computing kpt #: 35 total cpu time spent up to now is 36.2 secs Computing kpt #: 36 total cpu time spent up to now is 37.1 secs Computing kpt #: 37 total cpu time spent up to now is 37.9 secs Computing kpt #: 38 total cpu time spent up to now is 39.0 secs Computing kpt #: 39 total cpu time spent up to now is 39.9 secs Computing kpt #: 40 total cpu time spent up to now is 40.7 secs Computing kpt #: 41 total cpu time spent up to now is 41.6 secs Computing kpt #: 42 total cpu time spent up to now is 42.6 secs Computing kpt #: 43 total cpu time spent up to now is 43.6 secs Computing kpt #: 44 total cpu time spent up to now is 44.6 secs Computing kpt #: 45 total cpu time spent up to now is 45.6 secs Computing kpt #: 46 total cpu time spent up to now is 46.6 secs Computing kpt #: 47 total cpu time spent up to now is 47.7 secs Computing kpt #: 48 total cpu time spent up to now is 48.6 secs Computing kpt #: 49 total cpu time spent up to now is 49.8 secs Computing kpt #: 50 total cpu time spent up to now is 50.8 secs Computing kpt #: 51 total cpu time spent up to now is 51.9 secs Computing kpt #: 52 total cpu time spent up to now is 52.9 secs Computing kpt #: 53 total cpu time spent up to now is 53.9 secs Computing kpt #: 54 total cpu time spent up to now is 54.8 secs Computing kpt #: 55 total cpu time spent up to now is 55.8 secs Computing kpt #: 56 total cpu time spent up to now is 56.9 secs Computing kpt #: 57 total cpu time spent up to now is 57.8 secs Computing kpt #: 58 total cpu time spent up to now is 58.8 secs Computing kpt #: 59 total cpu time spent up to now is 59.8 secs Computing kpt #: 60 total cpu time spent up to now is 60.8 secs Computing kpt #: 61 total cpu time spent up to now is 61.8 secs Computing kpt #: 62 total cpu time spent up to now is 62.7 secs Computing kpt #: 63 total cpu time spent up to now is 63.6 secs Computing kpt #: 64 total cpu time spent up to now is 64.5 secs Computing kpt #: 65 total cpu time spent up to now is 65.4 secs Computing kpt #: 66 total cpu time spent up to now is 66.3 secs Computing kpt #: 67 total cpu time spent up to now is 67.3 secs Computing kpt #: 68 total cpu time spent up to now is 68.2 secs Computing kpt #: 69 total cpu time spent up to now is 69.1 secs Computing kpt #: 70 total cpu time spent up to now is 70.0 secs Computing kpt #: 71 total cpu time spent up to now is 71.0 secs Computing kpt #: 72 total cpu time spent up to now is 71.8 secs Computing kpt #: 73 total cpu time spent up to now is 72.8 secs Computing kpt #: 74 total cpu time spent up to now is 73.7 secs Computing kpt #: 75 total cpu time spent up to now is 74.6 secs Computing kpt #: 76 total cpu time spent up to now is 75.6 secs Computing kpt #: 77 total cpu time spent up to now is 76.6 secs Computing kpt #: 78 total cpu time spent up to now is 77.6 secs Computing kpt #: 79 total cpu time spent up to now is 78.6 secs Computing kpt #: 80 total cpu time spent up to now is 79.5 secs Computing kpt #: 81 total cpu time spent up to now is 80.4 secs Computing kpt #: 82 total cpu time spent up to now is 81.3 secs Computing kpt #: 83 total cpu time spent up to now is 82.1 secs Computing kpt #: 84 total cpu time spent up to now is 83.0 secs Computing kpt #: 85 total cpu time spent up to now is 84.0 secs Computing kpt #: 86 total cpu time spent up to now is 85.1 secs Computing kpt #: 87 total cpu time spent up to now is 86.0 secs Computing kpt #: 88 total cpu time spent up to now is 87.0 secs Computing kpt #: 89 total cpu time spent up to now is 87.8 secs Computing kpt #: 90 total cpu time spent up to now is 88.8 secs Computing kpt #: 91 total cpu time spent up to now is 89.8 secs Computing kpt #: 92 total cpu time spent up to now is 90.7 secs Computing kpt #: 93 total cpu time spent up to now is 91.7 secs Computing kpt #: 94 total cpu time spent up to now is 92.5 secs Computing kpt #: 95 total cpu time spent up to now is 93.4 secs Computing kpt #: 96 total cpu time spent up to now is 94.3 secs Computing kpt #: 97 total cpu time spent up to now is 95.4 secs Computing kpt #: 98 total cpu time spent up to now is 96.3 secs Computing kpt #: 99 total cpu time spent up to now is 97.2 secs Computing kpt #: 100 total cpu time spent up to now is 98.2 secs Computing kpt #: 101 total cpu time spent up to now is 99.0 secs Computing kpt #: 102 total cpu time spent up to now is 100.0 secs Computing kpt #: 103 total cpu time spent up to now is 100.9 secs Computing kpt #: 104 total cpu time spent up to now is 101.8 secs Computing kpt #: 105 total cpu time spent up to now is 102.8 secs Computing kpt #: 106 total cpu time spent up to now is 103.8 secs Computing kpt #: 107 total cpu time spent up to now is 104.8 secs Computing kpt #: 108 total cpu time spent up to now is 105.8 secs Computing kpt #: 109 total cpu time spent up to now is 106.7 secs Computing kpt #: 110 total cpu time spent up to now is 107.6 secs Computing kpt #: 111 total cpu time spent up to now is 108.7 secs Computing kpt #: 112 total cpu time spent up to now is 109.7 secs Computing kpt #: 113 total cpu time spent up to now is 110.7 secs Computing kpt #: 114 total cpu time spent up to now is 111.8 secs Computing kpt #: 115 total cpu time spent up to now is 112.8 secs Computing kpt #: 116 total cpu time spent up to now is 113.9 secs Computing kpt #: 117 total cpu time spent up to now is 115.1 secs Computing kpt #: 118 total cpu time spent up to now is 116.1 secs Computing kpt #: 119 total cpu time spent up to now is 117.3 secs Computing kpt #: 120 total cpu time spent up to now is 118.3 secs Computing kpt #: 121 total cpu time spent up to now is 119.4 secs Computing kpt #: 122 total cpu time spent up to now is 120.5 secs Computing kpt #: 123 total cpu time spent up to now is 121.4 secs Computing kpt #: 124 total cpu time spent up to now is 122.4 secs Computing kpt #: 125 total cpu time spent up to now is 123.3 secs Computing kpt #: 126 total cpu time spent up to now is 124.2 secs Computing kpt #: 127 total cpu time spent up to now is 125.2 secs Computing kpt #: 128 total cpu time spent up to now is 126.1 secs Computing kpt #: 129 total cpu time spent up to now is 127.0 secs Computing kpt #: 130 total cpu time spent up to now is 127.9 secs Computing kpt #: 131 total cpu time spent up to now is 128.8 secs Computing kpt #: 132 total cpu time spent up to now is 130.0 secs Computing kpt #: 133 total cpu time spent up to now is 131.0 secs Computing kpt #: 134 total cpu time spent up to now is 131.9 secs Computing kpt #: 135 total cpu time spent up to now is 133.0 secs Computing kpt #: 136 total cpu time spent up to now is 134.0 secs Computing kpt #: 137 total cpu time spent up to now is 135.0 secs Computing kpt #: 138 total cpu time spent up to now is 136.0 secs Computing kpt #: 139 total cpu time spent up to now is 137.0 secs Computing kpt #: 140 total cpu time spent up to now is 138.1 secs Computing kpt #: 141 total cpu time spent up to now is 139.2 secs Computing kpt #: 142 total cpu time spent up to now is 140.4 secs Computing kpt #: 143 total cpu time spent up to now is 141.4 secs Computing kpt #: 144 total cpu time spent up to now is 142.5 secs Computing kpt #: 145 total cpu time spent up to now is 143.4 secs Computing kpt #: 146 total cpu time spent up to now is 144.5 secs Computing kpt #: 147 total cpu time spent up to now is 145.5 secs Computing kpt #: 148 total cpu time spent up to now is 146.6 secs Computing kpt #: 149 total cpu time spent up to now is 147.6 secs Computing kpt #: 150 total cpu time spent up to now is 148.6 secs Computing kpt #: 151 total cpu time spent up to now is 149.5 secs Computing kpt #: 152 total cpu time spent up to now is 150.4 secs Computing kpt #: 153 total cpu time spent up to now is 151.4 secs Computing kpt #: 154 total cpu time spent up to now is 152.5 secs Computing kpt #: 155 total cpu time spent up to now is 153.5 secs Computing kpt #: 156 total cpu time spent up to now is 154.4 secs Computing kpt #: 157 total cpu time spent up to now is 155.3 secs Computing kpt #: 158 total cpu time spent up to now is 156.5 secs Computing kpt #: 159 total cpu time spent up to now is 157.5 secs Computing kpt #: 160 total cpu time spent up to now is 158.5 secs Computing kpt #: 161 total cpu time spent up to now is 159.5 secs Computing kpt #: 162 total cpu time spent up to now is 160.6 secs Computing kpt #: 163 total cpu time spent up to now is 161.6 secs Computing kpt #: 164 total cpu time spent up to now is 162.5 secs Computing kpt #: 165 total cpu time spent up to now is 163.4 secs Computing kpt #: 166 total cpu time spent up to now is 164.3 secs Computing kpt #: 167 total cpu time spent up to now is 165.2 secs Computing kpt #: 168 total cpu time spent up to now is 166.2 secs Computing kpt #: 169 total cpu time spent up to now is 167.2 secs Computing kpt #: 170 total cpu time spent up to now is 168.3 secs Computing kpt #: 171 total cpu time spent up to now is 169.3 secs Computing kpt #: 172 total cpu time spent up to now is 170.4 secs Computing kpt #: 173 total cpu time spent up to now is 171.5 secs Computing kpt #: 174 total cpu time spent up to now is 172.5 secs Computing kpt #: 175 total cpu time spent up to now is 173.4 secs Computing kpt #: 176 total cpu time spent up to now is 174.5 secs Computing kpt #: 177 total cpu time spent up to now is 175.5 secs Computing kpt #: 178 total cpu time spent up to now is 176.5 secs Computing kpt #: 179 total cpu time spent up to now is 177.5 secs Computing kpt #: 180 total cpu time spent up to now is 178.5 secs Computing kpt #: 181 total cpu time spent up to now is 179.5 secs Computing kpt #: 182 total cpu time spent up to now is 180.4 secs Computing kpt #: 183 total cpu time spent up to now is 181.4 secs Computing kpt #: 184 total cpu time spent up to now is 182.5 secs Computing kpt #: 185 total cpu time spent up to now is 183.4 secs Computing kpt #: 186 total cpu time spent up to now is 184.3 secs Computing kpt #: 187 total cpu time spent up to now is 185.1 secs Computing kpt #: 188 total cpu time spent up to now is 186.0 secs Computing kpt #: 189 total cpu time spent up to now is 187.0 secs Computing kpt #: 190 total cpu time spent up to now is 188.0 secs Computing kpt #: 191 total cpu time spent up to now is 189.0 secs Computing kpt #: 192 total cpu time spent up to now is 189.8 secs Computing kpt #: 193 total cpu time spent up to now is 190.8 secs Computing kpt #: 194 total cpu time spent up to now is 191.8 secs ethr = 3.13E-08, avg # of iterations = 16.3 total cpu time spent up to now is 191.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9315 PWs) bands (ev): -11.0399 -11.0399 -9.8727 -9.8727 -9.8723 -9.8723 -9.8723 -9.8723 -7.7880 -7.7880 -7.7880 -7.7880 -6.1813 -6.1813 -6.1667 -6.1667 -6.1667 -6.1667 -4.7306 -4.7306 -1.3733 -1.3733 -0.3716 -0.3716 -0.3716 -0.3716 -0.3479 -0.3479 0.2488 0.2488 0.2488 0.2488 0.3735 0.3735 0.5653 0.5653 0.5653 0.5653 1.0433 1.0433 k = 0.0000 0.0200-0.0000 ( 9299 PWs) bands (ev): -11.0391 -11.0391 -9.8915 -9.8912 -9.8745 -9.8744 -9.8533 -9.8530 -7.7876 -7.7873 -7.7868 -7.7859 -6.2287 -6.2184 -6.1729 -6.1704 -6.1241 -6.1151 -4.7329 -4.7329 -1.3733 -1.3713 -0.3873 -0.3737 -0.3706 -0.3608 -0.3496 -0.3485 0.2438 0.2448 0.2508 0.2641 0.3732 0.3737 0.5614 0.5630 0.5645 0.5664 1.0010 1.0757 k = 0.0000 0.0400-0.0000 ( 9303 PWs) bands (ev): -11.0367 -11.0367 -9.9099 -9.9096 -9.8803 -9.8802 -9.8336 -9.8333 -7.7861 -7.7853 -7.7821 -7.7805 -6.2796 -6.2700 -6.1729 -6.1705 -6.0734 -6.0637 -4.7400 -4.7400 -1.3710 -1.3671 -0.4072 -0.3766 -0.3711 -0.3563 -0.3536 -0.3505 0.2389 0.2494 0.2508 0.2873 0.3727 0.3751 0.5549 0.5570 0.5608 0.5644 0.9565 1.0582 k = 0.0000 0.0600-0.0000 ( 9290 PWs) bands (ev): -11.0327 -11.0327 -9.9277 -9.9275 -9.8899 -9.8898 -9.8136 -9.8133 -7.7834 -7.7823 -7.7743 -7.7718 -6.3304 -6.3212 -6.1732 -6.1704 -6.0227 -6.0126 -4.7518 -4.7518 -1.3667 -1.3607 -0.4304 -0.3800 -0.3734 -0.3621 -0.3598 -0.3492 0.2313 0.2487 0.2641 0.3121 0.3731 0.3826 0.5460 0.5468 0.5547 0.5595 0.9152 1.0098 k = 0.0000 0.0800-0.0000 ( 9294 PWs) bands (ev): -11.0272 -11.0272 -9.9450 -9.9448 -9.9032 -9.9030 -9.7933 -9.7931 -7.7797 -7.7781 -7.7636 -7.7602 -6.3808 -6.3720 -6.1735 -6.1701 -5.9724 -5.9621 -4.7682 -4.7681 -1.3603 -1.3523 -0.4556 -0.3836 -0.3779 -0.3732 -0.3684 -0.3484 0.2222 0.2447 0.2833 0.3264 0.3774 0.4069 0.5326 0.5357 0.5464 0.5519 0.8800 0.9669 k = 0.0000 0.1000-0.0000 ( 9302 PWs) bands (ev): -11.0200 -11.0200 -9.9617 -9.9614 -9.9199 -9.9196 -9.7728 -9.7726 -7.7748 -7.7729 -7.7502 -7.7460 -6.4307 -6.4222 -6.1735 -6.1695 -5.9227 -5.9123 -4.7890 -4.7889 -1.3519 -1.3418 -0.4820 -0.3876 -0.3872 -0.3849 -0.3793 -0.3486 0.2117 0.2391 0.2985 0.3272 0.3912 0.4492 0.5147 0.5255 0.5364 0.5421 0.8518 0.9299 k = 0.0000 0.1200-0.0000 ( 9318 PWs) bands (ev): -11.0114 -11.0114 -9.9777 -9.9775 -9.9397 -9.9394 -9.7523 -9.7521 -7.7689 -7.7666 -7.7345 -7.7295 -6.4797 -6.4716 -6.1731 -6.1684 -5.8739 -5.8634 -4.8141 -4.8138 -1.3416 -1.3292 -0.5090 -0.4044 -0.3947 -0.3925 -0.3906 -0.3494 0.2002 0.2319 0.3033 0.3211 0.4149 0.4942 0.4976 0.5203 0.5247 0.5347 0.8305 0.8987 k = 0.0000 0.1400-0.0000 ( 9334 PWs) bands (ev): -11.0011 -11.0011 -9.9931 -9.9928 -9.9625 -9.9621 -9.7317 -9.7316 -7.7619 -7.7592 -7.7170 -7.7112 -6.5277 -6.5201 -6.1720 -6.1666 -5.8260 -5.8155 -4.8433 -4.8429 -1.3294 -1.3147 -0.5360 -0.4226 -0.4080 -0.4076 -0.3936 -0.3505 0.1877 0.2235 0.2994 0.3115 0.4327 0.4724 0.5069 0.5115 0.5333 0.5715 0.8154 0.8735 k = 0.0000 0.1600-0.0000 ( 9322 PWs) bands (ev): -10.9893 -10.9893 -10.0077 -10.0075 -9.9879 -9.9875 -9.7112 -9.7111 -7.7539 -7.7508 -7.6980 -7.6914 -6.5746 -6.5674 -6.1699 -6.1639 -5.7793 -5.7688 -4.8763 -4.8757 -1.3155 -1.2984 -0.5628 -0.4416 -0.4255 -0.4235 -0.3961 -0.3517 0.1745 0.2141 0.2904 0.2994 0.4307 0.4509 0.4926 0.4971 0.5739 0.6354 0.8055 0.8540 k = 0.0000 0.1800-0.0000 ( 9338 PWs) bands (ev): -10.9760 -10.9760 -10.0216 -10.0214 -10.0156 -10.0152 -9.6909 -9.6908 -7.7450 -7.7415 -7.6782 -7.6708 -6.6203 -6.6134 -6.1665 -6.1598 -5.7340 -5.7236 -4.9128 -4.9120 -1.2999 -1.2802 -0.5894 -0.4610 -0.4447 -0.4423 -0.3981 -0.3527 0.1609 0.2040 0.2784 0.2853 0.4171 0.4306 0.4760 0.4815 0.6317 0.7046 0.7997 0.8401 k = 0.0000 0.2000-0.0000 ( 9318 PWs) bands (ev): -10.9612 -10.9612 -10.0454 -10.0450 -10.0348 -10.0345 -9.6709 -9.6708 -7.7352 -7.7313 -7.6579 -7.6498 -6.6644 -6.6579 -6.1615 -6.1542 -5.6901 -5.6799 -4.9527 -4.9516 -1.2827 -1.2603 -0.6156 -0.4806 -0.4653 -0.4638 -0.3993 -0.3535 0.1472 0.1935 0.2642 0.2694 0.3991 0.4123 0.4591 0.4649 0.6981 0.7750 0.7971 0.8332 k = 0.0000 0.2200-0.0000 ( 9326 PWs) bands (ev): -10.9449 -10.9449 -10.0769 -10.0765 -10.0472 -10.0469 -9.6513 -9.6512 -7.7246 -7.7202 -7.6378 -7.6290 -6.7068 -6.7007 -6.1546 -6.1466 -5.6479 -5.6380 -4.9955 -4.9941 -1.2642 -1.2388 -0.6415 -0.5001 -0.4875 -0.4867 -0.3999 -0.3541 0.1335 0.1826 0.2486 0.2520 0.3795 0.3962 0.4425 0.4476 0.7696 0.7972 0.8146 0.8640 k = 0.0000 0.2400-0.0000 ( 9322 PWs) bands (ev): -10.9271 -10.9271 -10.1099 -10.1095 -10.0588 -10.0585 -9.6322 -9.6321 -7.7132 -7.7084 -7.6182 -7.6088 -6.7474 -6.7417 -6.1453 -6.1368 -5.6076 -5.5980 -5.0411 -5.0394 -1.2443 -1.2158 -0.6672 -0.5196 -0.5129 -0.5085 -0.3997 -0.3543 0.1201 0.1716 0.2318 0.2332 0.3596 0.3823 0.4268 0.4296 0.7994 0.8160 0.8446 0.9385 k = 0.0000 0.2600-0.0000 ( 9326 PWs) bands (ev): -10.9078 -10.9078 -10.1441 -10.1437 -10.0696 -10.0693 -9.6138 -9.6137 -7.7012 -7.6960 -7.5998 -7.5898 -6.7859 -6.7807 -6.1334 -6.1244 -5.5693 -5.5600 -5.0890 -5.0869 -1.2233 -1.1913 -0.6926 -0.5395 -0.5393 -0.5304 -0.3988 -0.3543 0.1074 0.1606 0.2135 0.2145 0.3400 0.3706 0.4112 0.4122 0.8032 0.8167 0.9219 1.0182 k = 0.0000 0.2800-0.0000 ( 9310 PWs) bands (ev): -10.8872 -10.8872 -10.1793 -10.1790 -10.0795 -10.0793 -9.5961 -9.5960 -7.6885 -7.6829 -7.5829 -7.5724 -6.8222 -6.8174 -6.1186 -6.1092 -5.5332 -5.5244 -5.1390 -5.1365 -1.2013 -1.1656 -0.7176 -0.5664 -0.5592 -0.5521 -0.3972 -0.3540 0.0953 0.1498 0.1932 0.1969 0.3212 0.3606 0.3925 0.3989 0.8083 0.8191 1.0007 1.0996 k = 0.0000 0.3000-0.0000 ( 9314 PWs) bands (ev): -10.8651 -10.8651 -10.2153 -10.2149 -10.0887 -10.0885 -9.5794 -9.5793 -7.6754 -7.6693 -7.5678 -7.5569 -6.8561 -6.8518 -6.1006 -6.0908 -5.4995 -5.4912 -5.1908 -5.1879 -1.1785 -1.1387 -0.7423 -0.5931 -0.5796 -0.5733 -0.3949 -0.3535 0.0841 0.1393 0.1727 0.1794 0.3035 0.3523 0.3738 0.3868 0.8144 0.8230 1.0803 1.1818 k = 0.0000 0.3200-0.0000 ( 9310 PWs) bands (ev): -10.8417 -10.8417 -10.2518 -10.2514 -10.0970 -10.0968 -9.5637 -9.5636 -7.6619 -7.6554 -7.5549 -7.5437 -6.8875 -6.8835 -6.0791 -6.0691 -5.4684 -5.4607 -5.2441 -5.2407 -1.1550 -1.1108 -0.7665 -0.6190 -0.6006 -0.5939 -0.3920 -0.3529 0.0739 0.1293 0.1527 0.1626 0.2872 0.3452 0.3553 0.3760 0.8212 0.8281 1.1599 1.2641 k = 0.0000 0.3400-0.0000 ( 9318 PWs) bands (ev): -10.8170 -10.8170 -10.2886 -10.2883 -10.1044 -10.1042 -9.5492 -9.5491 -7.6482 -7.6412 -7.5445 -7.5330 -6.9161 -6.9126 -6.0541 -6.0440 -5.4399 -5.4330 -5.2983 -5.2946 -1.1311 -1.0819 -0.7899 -0.6433 -0.6225 -0.6139 -0.3887 -0.3522 0.0647 0.1199 0.1333 0.1468 0.2725 0.3372 0.3394 0.3663 0.8283 0.8338 1.2387 1.3457 k = 0.0000 0.3600-0.0000 ( 9314 PWs) bands (ev): -10.7910 -10.7910 -10.3256 -10.3253 -10.1110 -10.1108 -9.5360 -9.5360 -7.6343 -7.6269 -7.5366 -7.5249 -6.9418 -6.9387 -6.0256 -6.0154 -5.4144 -5.4085 -5.3532 -5.3493 -1.1070 -1.0522 -0.8125 -0.6655 -0.6453 -0.6331 -0.3849 -0.3516 0.0566 0.1111 0.1152 0.1324 0.2597 0.3198 0.3346 0.3577 0.8354 0.8398 1.3160 1.4259 k = 0.0000 0.3800-0.0000 ( 9306 PWs) bands (ev): -10.7638 -10.7637 -10.3626 -10.3624 -10.1167 -10.1166 -9.5242 -9.5242 -7.6205 -7.6127 -7.5312 -7.5195 -6.9643 -6.9617 -5.9934 -5.9833 -5.4107 -5.4044 -5.3918 -5.3850 -1.0828 -1.0219 -0.8341 -0.6852 -0.6693 -0.6515 -0.3808 -0.3512 0.0497 0.0985 0.1032 0.1195 0.2490 0.3032 0.3306 0.3501 0.8422 0.8458 1.3909 1.5039 k = 0.0000 0.4000-0.0000 ( 9294 PWs) bands (ev): -10.7353 -10.7353 -10.3995 -10.3992 -10.1216 -10.1214 -9.5141 -9.5141 -7.6069 -7.5986 -7.5285 -7.5168 -6.9837 -6.9815 -5.9578 -5.9478 -5.4655 -5.4597 -5.3724 -5.3673 -1.0589 -0.9912 -0.8548 -0.7018 -0.6944 -0.6689 -0.3766 -0.3511 0.0441 0.0836 0.0963 0.1084 0.2405 0.2877 0.3276 0.3436 0.8486 0.8515 1.4624 1.5787 k = 0.0000 0.4200-0.0000 ( 9290 PWs) bands (ev): -10.7058 -10.7057 -10.4361 -10.4359 -10.1255 -10.1254 -9.5056 -9.5056 -7.5937 -7.5850 -7.5283 -7.5167 -6.9996 -6.9979 -5.9189 -5.9091 -5.5211 -5.5148 -5.3562 -5.3522 -1.0354 -0.9600 -0.8745 -0.7206 -0.7149 -0.6850 -0.3723 -0.3514 0.0399 0.0706 0.0905 0.0991 0.2343 0.2735 0.3254 0.3380 0.8542 0.8564 1.5295 1.6492 k = 0.0000 0.4400-0.0000 ( 9294 PWs) bands (ev): -10.6751 -10.6750 -10.4723 -10.4721 -10.1286 -10.1286 -9.4989 -9.4989 -7.5811 -7.5719 -7.5304 -7.5191 -7.0122 -7.0108 -5.8768 -5.8673 -5.5761 -5.5693 -5.3434 -5.3404 -1.0127 -0.9288 -0.8936 -0.7480 -0.7243 -0.6996 -0.3682 -0.3522 0.0373 0.0597 0.0860 0.0918 0.2307 0.2610 0.3240 0.3333 0.8588 0.8604 1.5912 1.7144 k = 0.0000 0.4600-0.0000 ( 9306 PWs) bands (ev): -10.6434 -10.6433 -10.5079 -10.5077 -10.1308 -10.1308 -9.4941 -9.4941 -7.5693 -7.5597 -7.5347 -7.5237 -7.0211 -7.0202 -5.8319 -5.8228 -5.6303 -5.6231 -5.3341 -5.3320 -0.9909 -0.9123 -0.8975 -0.7764 -0.7296 -0.7119 -0.3643 -0.3535 0.0362 0.0509 0.0828 0.0864 0.2297 0.2503 0.3234 0.3296 0.8623 0.8634 1.6462 1.7729 k = 0.0000 0.4800-0.0000 ( 9306 PWs) bands (ev): -10.6108 -10.6107 -10.5430 -10.5428 -10.1321 -10.1321 -9.4912 -9.4912 -7.5586 -7.5485 -7.5410 -7.5303 -7.0264 -7.0260 -5.7845 -5.7758 -5.6834 -5.6756 -5.3282 -5.3272 -0.9700 -0.9310 -0.8665 -0.8058 -0.7309 -0.7216 -0.3608 -0.3554 0.0370 0.0442 0.0812 0.0829 0.2312 0.2416 0.3237 0.3267 0.8646 0.8651 1.6934 1.7604 k = 0.0000 0.5000-0.0000 ( 9322 PWs) bands (ev): -10.5773 -10.5773 -10.5771 -10.5771 -10.1326 -10.1326 -9.4902 -9.4902 -7.5491 -7.5491 -7.5387 -7.5387 -7.0281 -7.0281 -5.7349 -5.7349 -5.7267 -5.7267 -5.3260 -5.3260 -0.9501 -0.9501 -0.8358 -0.8358 -0.7281 -0.7281 -0.3578 -0.3578 0.0396 0.0396 0.0812 0.0812 0.2352 0.2352 0.3248 0.3248 0.8655 0.8655 1.7318 1.7318 k = 0.0000 0.5000-0.0000 ( 9322 PWs) bands (ev): -10.5773 -10.5773 -10.5771 -10.5771 -10.1326 -10.1326 -9.4902 -9.4902 -7.5491 -7.5491 -7.5387 -7.5387 -7.0281 -7.0281 -5.7349 -5.7349 -5.7267 -5.7267 -5.3260 -5.3260 -0.9501 -0.9501 -0.8358 -0.8358 -0.7281 -0.7281 -0.3578 -0.3578 0.0396 0.0396 0.0812 0.0812 0.2352 0.2352 0.3248 0.3248 0.8655 0.8655 1.7318 1.7318 k = 0.0200 0.5000-0.0000 ( 9290 PWs) bands (ev): -10.5772 -10.5772 -10.5765 -10.5765 -10.1324 -10.1324 -9.4920 -9.4920 -7.5477 -7.5475 -7.5373 -7.5367 -7.0293 -7.0290 -5.7416 -5.7388 -5.7306 -5.7300 -5.3187 -5.3170 -0.9588 -0.9438 -0.8391 -0.8346 -0.7343 -0.7206 -0.3698 -0.3440 0.0195 0.0584 0.0704 0.0916 0.2354 0.2364 0.3083 0.3445 0.8629 0.8705 1.7304 1.7334 k = 0.0400 0.5000-0.0000 ( 9292 PWs) bands (ev): -10.5772 -10.5772 -10.5744 -10.5743 -10.1318 -10.1317 -9.4975 -9.4975 -7.5441 -7.5437 -7.5321 -7.5309 -7.0329 -7.0322 -5.7618 -5.7566 -5.7372 -5.7360 -5.2967 -5.2938 -0.9700 -0.9397 -0.8429 -0.8370 -0.7379 -0.7129 -0.3797 -0.3291 -0.0010 0.0596 0.0745 0.1018 0.2381 0.2383 0.2957 0.3670 0.8626 0.8779 1.7290 1.7350 k = 0.0600 0.5000-0.0000 ( 9280 PWs) bands (ev): -10.5772 -10.5772 -10.5708 -10.5707 -10.1308 -10.1307 -9.5064 -9.5064 -7.5395 -7.5388 -7.5217 -7.5202 -7.0386 -7.0376 -5.7922 -5.7855 -5.7461 -5.7440 -5.2634 -5.2598 -0.9836 -0.9382 -0.8459 -0.8433 -0.7379 -0.7059 -0.3879 -0.3142 -0.0213 0.0490 0.0863 0.1121 0.2405 0.2443 0.2877 0.3921 0.8648 0.8876 1.7272 1.7360 k = 0.0800 0.5000-0.0000 ( 9284 PWs) bands (ev): -10.5773 -10.5773 -10.5657 -10.5656 -10.1295 -10.1293 -9.5188 -9.5188 -7.5342 -7.5332 -7.5063 -7.5044 -7.0464 -7.0450 -5.8288 -5.8210 -5.7580 -5.7550 -5.2224 -5.2185 -0.9995 -0.9399 -0.8518 -0.8476 -0.7349 -0.6996 -0.3949 -0.3008 -0.0413 0.0390 0.0931 0.1230 0.2424 0.2529 0.2866 0.4195 0.8694 0.8995 1.7243 1.7360 k = 0.1000 0.5000-0.0000 ( 9282 PWs) bands (ev): -10.5773 -10.5773 -10.5593 -10.5591 -10.1278 -10.1276 -9.5343 -9.5343 -7.5279 -7.5265 -7.4863 -7.4840 -7.0562 -7.0545 -5.8690 -5.8604 -5.7728 -5.7691 -5.1764 -5.1725 -1.0171 -0.9460 -0.8599 -0.8480 -0.7301 -0.6942 -0.4012 -0.2904 -0.0609 0.0289 0.0964 0.1351 0.2439 0.2589 0.2973 0.4489 0.8763 0.9135 1.7197 1.7340 k = 0.1200 0.5000-0.0000 ( 9298 PWs) bands (ev): -10.5773 -10.5773 -10.5514 -10.5512 -10.1258 -10.1255 -9.5527 -9.5527 -7.5205 -7.5187 -7.4621 -7.4594 -7.0677 -7.0657 -5.9112 -5.9020 -5.7907 -5.7862 -5.1273 -5.1235 -1.0358 -0.9572 -0.8654 -0.8471 -0.7245 -0.6896 -0.4072 -0.2842 -0.0803 0.0174 0.0996 0.1488 0.2448 0.2609 0.3199 0.4800 0.8857 0.9294 1.7127 1.7297 k = 0.1400 0.5000-0.0000 ( 9302 PWs) bands (ev): -10.5774 -10.5774 -10.5421 -10.5419 -10.1234 -10.1232 -9.5739 -9.5738 -7.5119 -7.5098 -7.4341 -7.4310 -7.0807 -7.0785 -5.9542 -5.9446 -5.8116 -5.8064 -5.0763 -5.0728 -1.0551 -0.9727 -0.8679 -0.8452 -0.7190 -0.6858 -0.4131 -0.2824 -0.0997 0.0029 0.1059 0.1643 0.2450 0.2618 0.3495 0.5125 0.8973 0.9472 1.7033 1.7229 k = 0.1600 0.5000-0.0000 ( 9298 PWs) bands (ev): -10.5774 -10.5774 -10.5315 -10.5312 -10.1208 -10.1205 -9.5974 -9.5973 -7.5021 -7.4998 -7.4026 -7.3991 -7.0950 -7.0926 -5.9974 -5.9875 -5.8353 -5.8295 -5.0243 -5.0211 -1.0744 -0.9910 -0.8681 -0.8425 -0.7140 -0.6831 -0.4188 -0.2848 -0.1191 -0.0150 0.1165 0.1817 0.2447 0.2631 0.3835 0.5460 0.9112 0.9667 1.6916 1.7139 k = 0.1800 0.5000-0.0000 ( 9294 PWs) bands (ev): -10.5775 -10.5774 -10.5194 -10.5192 -10.1179 -10.1177 -9.6231 -9.6230 -7.4913 -7.4887 -7.3678 -7.3640 -7.1103 -7.1078 -6.0403 -6.0302 -5.8618 -5.8554 -4.9720 -4.9691 -1.0933 -1.0106 -0.8671 -0.8394 -0.7100 -0.6814 -0.4240 -0.2905 -0.1387 -0.0360 0.1309 0.2006 0.2440 0.2651 0.4202 0.5802 0.9273 0.9877 1.6785 1.7032 k = 0.2000 0.5000-0.0000 ( 9292 PWs) bands (ev): -10.5775 -10.5775 -10.5060 -10.5057 -10.1149 -10.1146 -9.6505 -9.6504 -7.4795 -7.4766 -7.3302 -7.3261 -7.1265 -7.1238 -6.0826 -6.0725 -5.8909 -5.8840 -4.9199 -4.9174 -1.1115 -1.0306 -0.8656 -0.8362 -0.7074 -0.6809 -0.4283 -0.2982 -0.1585 -0.0594 0.1476 0.2206 0.2431 0.2683 0.4588 0.6144 0.9455 1.0101 1.6645 1.6913 k = 0.2200 0.5000-0.0000 ( 9288 PWs) bands (ev): -10.5776 -10.5775 -10.4913 -10.4910 -10.1117 -10.1114 -9.6796 -9.6794 -7.4668 -7.4637 -7.2900 -7.2855 -7.1432 -7.1404 -6.1240 -6.1139 -5.9226 -5.9152 -4.8687 -4.8665 -1.1285 -1.0501 -0.8641 -0.8330 -0.7063 -0.6819 -0.4313 -0.3069 -0.1784 -0.0842 0.1648 0.2398 0.2439 0.2730 0.4983 0.6483 0.9657 1.0336 1.6506 1.6790 k = 0.2400 0.5000-0.0000 ( 9306 PWs) bands (ev): -10.5776 -10.5776 -10.4753 -10.4749 -10.1084 -10.1081 -9.7099 -9.7097 -7.4533 -7.4500 -7.2475 -7.2428 -7.1601 -7.1571 -6.1643 -6.1543 -5.9566 -5.9488 -4.8186 -4.8168 -1.1443 -1.0689 -0.8629 -0.8300 -0.7068 -0.6844 -0.4325 -0.3155 -0.1983 -0.1100 0.1810 0.2410 0.2630 0.2797 0.5380 0.6811 0.9877 1.0582 1.6373 1.6668 k = 0.2600 0.5000-0.0000 ( 9298 PWs) bands (ev): -10.5777 -10.5776 -10.4580 -10.4577 -10.1051 -10.1048 -9.7412 -9.7410 -7.4392 -7.4358 -7.2029 -7.1988 -7.1769 -7.1732 -6.2032 -6.1934 -5.9929 -5.9848 -4.7702 -4.7687 -1.1587 -1.0866 -0.8623 -0.8274 -0.7089 -0.6886 -0.4320 -0.3235 -0.2179 -0.1360 0.1953 0.2405 0.2839 0.2888 0.5771 0.7121 1.0115 1.0836 1.6254 1.6553 k = 0.2800 0.5000-0.0000 ( 9306 PWs) bands (ev): -10.5777 -10.5777 -10.4395 -10.4391 -10.1017 -10.1014 -9.7733 -9.7731 -7.4246 -7.4212 -7.1937 -7.1918 -7.1565 -7.1501 -6.2406 -6.2311 -6.0314 -6.0229 -4.7238 -4.7226 -1.1715 -1.1031 -0.8622 -0.8255 -0.7125 -0.6945 -0.4296 -0.3303 -0.2370 -0.1619 0.2068 0.2403 0.3004 0.3042 0.6147 0.7408 1.0370 1.1098 1.6155 1.6450 k = 0.3000 0.5000-0.0000 ( 9314 PWs) bands (ev): -10.5778 -10.5777 -10.4199 -10.4195 -10.0985 -10.0982 -9.8060 -9.8057 -7.4098 -7.4063 -7.2097 -7.2075 -7.1088 -7.1025 -6.2762 -6.2670 -6.0717 -6.0630 -4.6798 -4.6789 -1.1827 -1.1183 -0.8627 -0.8242 -0.7171 -0.7018 -0.4257 -0.3358 -0.2552 -0.1872 0.2158 0.2405 0.3139 0.3236 0.6503 0.7666 1.0639 1.1365 1.6078 1.6361 k = 0.3200 0.5000-0.0000 ( 9324 PWs) bands (ev): -10.5778 -10.5778 -10.3991 -10.3987 -10.0953 -10.0950 -9.8390 -9.8387 -7.3949 -7.3915 -7.2250 -7.2228 -7.0598 -7.0533 -6.3099 -6.3011 -6.1138 -6.1049 -4.6387 -4.6380 -1.1922 -1.1323 -0.8638 -0.8237 -0.7224 -0.7102 -0.4205 -0.3400 -0.2722 -0.2114 0.2228 0.2410 0.3285 0.3417 0.6833 0.7889 1.0920 1.1636 1.6028 1.6290 k = 0.3400 0.5000-0.0000 ( 9310 PWs) bands (ev): -10.5779 -10.5778 -10.3773 -10.3769 -10.0923 -10.0920 -9.8721 -9.8718 -7.3803 -7.3770 -7.2393 -7.2372 -7.0098 -7.0031 -6.3412 -6.3330 -6.1573 -6.1484 -4.6007 -4.6002 -1.2001 -1.1450 -0.8651 -0.8242 -0.7282 -0.7192 -0.4145 -0.3432 -0.2877 -0.2341 0.2283 0.2418 0.3433 0.3583 0.7132 0.8075 1.1213 1.1909 1.6002 1.6237 k = 0.3600 0.5000-0.0000 ( 9318 PWs) bands (ev): -10.5779 -10.5779 -10.3546 -10.3541 -10.0895 -10.0892 -9.9051 -9.9047 -7.3661 -7.3630 -7.2524 -7.2504 -6.9593 -6.9523 -6.3699 -6.3624 -6.2022 -6.1932 -4.5662 -4.5659 -1.2063 -1.1566 -0.8665 -0.8256 -0.7340 -0.7284 -0.4081 -0.3459 -0.3012 -0.2549 0.2327 0.2428 0.3576 0.3731 0.7397 0.8222 1.1512 1.2179 1.5998 1.6198 k = 0.3800 0.5000-0.0000 ( 9326 PWs) bands (ev): -10.5780 -10.5779 -10.3311 -10.3307 -10.0870 -10.0867 -9.9376 -9.9373 -7.3528 -7.3499 -7.2642 -7.2623 -6.9084 -6.9012 -6.3958 -6.3890 -6.2480 -6.2391 -4.5355 -4.5354 -1.2109 -1.1670 -0.8677 -0.8281 -0.7397 -0.7372 -0.4018 -0.3485 -0.3123 -0.2732 0.2364 0.2439 0.3710 0.3860 0.7627 0.8332 1.1816 1.2443 1.6006 1.6170 k = 0.4000 0.5000-0.0000 ( 9334 PWs) bands (ev): -10.5780 -10.5780 -10.3071 -10.3067 -10.0847 -10.0845 -9.9695 -9.9691 -7.3406 -7.3381 -7.2743 -7.2726 -6.8575 -6.8502 -6.4184 -6.4124 -6.2944 -6.2857 -4.5090 -4.5090 -1.2140 -1.1764 -0.8684 -0.8317 -0.7451 -0.7449 -0.3961 -0.3516 -0.3208 -0.2886 0.2395 0.2450 0.3831 0.3968 0.7823 0.8407 1.2118 1.2693 1.6016 1.6146 k = 0.4200 0.5000-0.0000 ( 9334 PWs) bands (ev): -10.5780 -10.5780 -10.2830 -10.2826 -10.0828 -10.0827 -10.0001 -9.9997 -7.3299 -7.3280 -7.2828 -7.2813 -6.8074 -6.8001 -6.4375 -6.4324 -6.3407 -6.3323 -4.4870 -4.4870 -1.2155 -1.1848 -0.8683 -0.8362 -0.7513 -0.7499 -0.3913 -0.3556 -0.3263 -0.3008 0.2420 0.2461 0.3937 0.4054 0.7987 0.8450 1.2412 1.2921 1.6012 1.6116 k = 0.4400 0.5000-0.0000 ( 9332 PWs) bands (ev): -10.5781 -10.5780 -10.2596 -10.2592 -10.0813 -10.0812 -10.0286 -10.0283 -7.3211 -7.3198 -7.2894 -7.2881 -6.7591 -6.7520 -6.4527 -6.4485 -6.3856 -6.3780 -4.4695 -4.4695 -1.2157 -1.1922 -0.8673 -0.8415 -0.7561 -0.7540 -0.3874 -0.3607 -0.3289 -0.3099 0.2441 0.2469 0.4025 0.4117 0.8122 0.8467 1.2689 1.3111 1.5982 1.6071 k = 0.4600 0.5000-0.0000 ( 9320 PWs) bands (ev): -10.5781 -10.5781 -10.2381 -10.2378 -10.0802 -10.0802 -10.0537 -10.0534 -7.3146 -7.3138 -7.2941 -7.2930 -6.7147 -6.7083 -6.4638 -6.4605 -6.4268 -6.4204 -4.4569 -4.4569 -1.2146 -1.1987 -0.8651 -0.8471 -0.7592 -0.7573 -0.3840 -0.3664 -0.3292 -0.3164 0.2457 0.2475 0.4093 0.4157 0.8232 0.8460 1.2936 1.3244 1.5932 1.6009 k = 0.4800 0.5000-0.0000 ( 9320 PWs) bands (ev): -10.5781 -10.5781 -10.2217 -10.2215 -10.0796 -10.0795 -10.0722 -10.0720 -7.3106 -7.3103 -7.2967 -7.2960 -6.6791 -6.6749 -6.4714 -6.4686 -6.4575 -6.4544 -4.4493 -4.4493 -1.2122 -1.2042 -0.8619 -0.8526 -0.7608 -0.7597 -0.3806 -0.3719 -0.3276 -0.3212 0.2468 0.2476 0.4142 0.4175 0.8318 0.8432 1.3133 1.3298 1.5894 1.5943 k = 0.5000 0.5000-0.0000 ( 9300 PWs) bands (ev): -10.5781 -10.5781 -10.2152 -10.2152 -10.0795 -10.0795 -10.0791 -10.0791 -7.3092 -7.3092 -7.2972 -7.2972 -6.6628 -6.6628 -6.4751 -6.4751 -6.4670 -6.4670 -4.4468 -4.4468 -1.2088 -1.2088 -0.8577 -0.8577 -0.7608 -0.7608 -0.3767 -0.3767 -0.3249 -0.3249 0.2474 0.2474 0.4169 0.4169 0.8385 0.8385 1.3260 1.3260 1.5897 1.5897 k = 0.5000 0.5000-0.0000 ( 9300 PWs) bands (ev): -10.5781 -10.5781 -10.2152 -10.2152 -10.0795 -10.0795 -10.0791 -10.0791 -7.3092 -7.3092 -7.2972 -7.2972 -6.6628 -6.6628 -6.4751 -6.4751 -6.4670 -6.4670 -4.4468 -4.4468 -1.2088 -1.2088 -0.8577 -0.8577 -0.7608 -0.7608 -0.3767 -0.3767 -0.3249 -0.3249 0.2474 0.2474 0.4169 0.4169 0.8385 0.8385 1.3260 1.3260 1.5897 1.5897 k = 0.4857 0.4857-0.0000 ( 9320 PWs) bands (ev): -10.5781 -10.5781 -10.2219 -10.2217 -10.0790 -10.0789 -10.0727 -10.0724 -7.3106 -7.3104 -7.2967 -7.2960 -6.6793 -6.6750 -6.4723 -6.4703 -6.4555 -6.4534 -4.4494 -4.4494 -1.2123 -1.2042 -0.8620 -0.8525 -0.7607 -0.7596 -0.3806 -0.3718 -0.3277 -0.3212 0.2468 0.2476 0.4142 0.4175 0.8318 0.8432 1.3132 1.3298 1.5888 1.5948 k = 0.4714 0.4714-0.0000 ( 9322 PWs) bands (ev): -10.5782 -10.5781 -10.2386 -10.2382 -10.0778 -10.0778 -10.0555 -10.0552 -7.3142 -7.3139 -7.2945 -7.2930 -6.7147 -6.7081 -6.4687 -6.4672 -6.4200 -6.4154 -4.4572 -4.4571 -1.2147 -1.1985 -0.8657 -0.8464 -0.7591 -0.7573 -0.3837 -0.3661 -0.3295 -0.3165 0.2457 0.2472 0.4094 0.4158 0.8233 0.8458 1.2932 1.3243 1.5887 1.6028 k = 0.4571 0.4571-0.0000 ( 9330 PWs) bands (ev): -10.5785 -10.5785 -10.2601 -10.2597 -10.0760 -10.0760 -10.0329 -10.0324 -7.3202 -7.3197 -7.2907 -7.2884 -6.7578 -6.7500 -6.4643 -6.4628 -6.3726 -6.3672 -4.4700 -4.4699 -1.2161 -1.1919 -0.8691 -0.8392 -0.7558 -0.7539 -0.3858 -0.3598 -0.3303 -0.3109 0.2441 0.2458 0.4032 0.4124 0.8131 0.8461 1.2684 1.3112 1.5852 1.6071 k = 0.4429 0.4429-0.0000 ( 9330 PWs) bands (ev): -10.5795 -10.5795 -10.2832 -10.2827 -10.0734 -10.0734 -10.0078 -10.0073 -7.3284 -7.3277 -7.2852 -7.2821 -6.8034 -6.7951 -6.4584 -6.4568 -6.3197 -6.3141 -4.4877 -4.4876 -1.2166 -1.1842 -0.8723 -0.8311 -0.7505 -0.7495 -0.3871 -0.3532 -0.3298 -0.3042 0.2417 0.2432 0.3963 0.4077 0.8013 0.8439 1.2408 1.2925 1.5759 1.6027 k = 0.4286 0.4286-0.0000 ( 9324 PWs) bands (ev): -10.5816 -10.5816 -10.3055 -10.3051 -10.0702 -10.0702 -9.9819 -9.9813 -7.3387 -7.3378 -7.2782 -7.2744 -6.8496 -6.8408 -6.4512 -6.4494 -6.2638 -6.2583 -4.5101 -4.5099 -1.2160 -1.1757 -0.8755 -0.8223 -0.7440 -0.7432 -0.3874 -0.3473 -0.3269 -0.2965 0.2384 0.2387 0.3896 0.4025 0.7879 0.8391 1.2115 1.2701 1.5609 1.5903 k = 0.4143 0.4143-0.0000 ( 9324 PWs) bands (ev): -10.5855 -10.5855 -10.3257 -10.3252 -10.0662 -10.0662 -9.9561 -9.9555 -7.3508 -7.3499 -7.2699 -7.2655 -6.8950 -6.8861 -6.4426 -6.4407 -6.2061 -6.2007 -4.5368 -4.5366 -1.2147 -1.1664 -0.8788 -0.8129 -0.7371 -0.7338 -0.3868 -0.3435 -0.3204 -0.2878 0.2321 0.2340 0.3843 0.3975 0.7729 0.8315 1.1814 1.2452 1.5405 1.5720 k = 0.4000 0.4000-0.0000 ( 9328 PWs) bands (ev): -10.5921 -10.5921 -10.3424 -10.3420 -10.0616 -10.0616 -9.9308 -9.9303 -7.3646 -7.3636 -7.2606 -7.2556 -6.9390 -6.9299 -6.4329 -6.4308 -6.1471 -6.1420 -4.5676 -4.5673 -1.2126 -1.1565 -0.8822 -0.8035 -0.7287 -0.7224 -0.3856 -0.3419 -0.3103 -0.2779 0.2235 0.2286 0.3809 0.3934 0.7564 0.8212 1.1508 1.2187 1.5152 1.5491 k = 0.3857 0.3857-0.0000 ( 9306 PWs) bands (ev): -10.6019 -10.6019 -10.3546 -10.3542 -10.0563 -10.0563 -9.9065 -9.9060 -7.3800 -7.3789 -7.2510 -7.2455 -6.9805 -6.9715 -6.4222 -6.4200 -6.0873 -6.0825 -4.6021 -4.6016 -1.2100 -1.1462 -0.8857 -0.7945 -0.7183 -0.7091 -0.3840 -0.3417 -0.2973 -0.2669 0.2133 0.2222 0.3797 0.3907 0.7386 0.8081 1.1202 1.1911 1.4856 1.5222 k = 0.3714 0.3714-0.0000 ( 9314 PWs) bands (ev): -10.6154 -10.6154 -10.3619 -10.3615 -10.0505 -10.0504 -9.8834 -9.8829 -7.3967 -7.3955 -7.2422 -7.2366 -7.0180 -7.0095 -6.4107 -6.4084 -6.0271 -6.0227 -4.6398 -4.6392 -1.2070 -1.1360 -0.8891 -0.7860 -0.7058 -0.6940 -0.3822 -0.3425 -0.2820 -0.2545 0.2025 0.2155 0.3807 0.3895 0.7193 0.7923 1.0897 1.1628 1.4520 1.4916 k = 0.3571 0.3571-0.0000 ( 9308 PWs) bands (ev): -10.6323 -10.6323 -10.3641 -10.3637 -10.0440 -10.0440 -9.8616 -9.8611 -7.4146 -7.4134 -7.2364 -7.2316 -7.0489 -7.0416 -6.3985 -6.3961 -5.9668 -5.9628 -4.6802 -4.6795 -1.2039 -1.1261 -0.8918 -0.7782 -0.6912 -0.6775 -0.3808 -0.3444 -0.2645 -0.2407 0.1921 0.2090 0.3835 0.3899 0.6988 0.7741 1.0596 1.1342 1.4145 1.4575 k = 0.3429 0.3429-0.0000 ( 9312 PWs) bands (ev): -10.6523 -10.6523 -10.3617 -10.3613 -10.0371 -10.0370 -9.8414 -9.8409 -7.4334 -7.4322 -7.2373 -7.2344 -7.0688 -7.0641 -6.3858 -6.3833 -5.9067 -5.9031 -4.7229 -4.7221 -1.2009 -1.1172 -0.8936 -0.7708 -0.6747 -0.6597 -0.3800 -0.3472 -0.2447 -0.2250 0.1834 0.2037 0.3877 0.3916 0.6772 0.7536 1.0298 1.1054 1.3736 1.4202 k = 0.3286 0.3286-0.0000 ( 9312 PWs) bands (ev): -10.6744 -10.6744 -10.3552 -10.3549 -10.0296 -10.0296 -9.8227 -9.8223 -7.4530 -7.4517 -7.2487 -7.2487 -7.0744 -7.0731 -6.3727 -6.3702 -5.8472 -5.8440 -4.7673 -4.7663 -1.1982 -1.1100 -0.8937 -0.7636 -0.6567 -0.6409 -0.3805 -0.3511 -0.2226 -0.2073 0.1772 0.2000 0.3929 0.3944 0.6547 0.7312 1.0005 1.0768 1.3296 1.3798 k = 0.3143 0.3143-0.0000 ( 9310 PWs) bands (ev): -10.6981 -10.6981 -10.3454 -10.3451 -10.0217 -10.0217 -9.8058 -9.8054 -7.4732 -7.4719 -7.2733 -7.2706 -7.0686 -7.0667 -6.3594 -6.3568 -5.7889 -5.7862 -4.8126 -4.8115 -1.1963 -1.1053 -0.8913 -0.7560 -0.6375 -0.6213 -0.3822 -0.3558 -0.1981 -0.1872 0.1742 0.1984 0.3980 0.3988 0.6315 0.7072 0.9719 1.0486 1.2826 1.3366 k = 0.3000 0.3000-0.0000 ( 9308 PWs) bands (ev): -10.7226 -10.7226 -10.3329 -10.3326 -10.0134 -10.0134 -9.7907 -9.7903 -7.4938 -7.4925 -7.3041 -7.2996 -7.0539 -7.0498 -6.3459 -6.3433 -5.7323 -5.7301 -4.8582 -4.8569 -1.1955 -1.1039 -0.8858 -0.7478 -0.6176 -0.6013 -0.3853 -0.3612 -0.1712 -0.1646 0.1746 0.1992 0.4021 0.4052 0.6079 0.6821 0.9441 1.0211 1.2329 1.2906 k = 0.2857 0.2857-0.0000 ( 9314 PWs) bands (ev): -10.7475 -10.7475 -10.3181 -10.3178 -10.0048 -10.0048 -9.7773 -9.7770 -7.5147 -7.5135 -7.3379 -7.3325 -7.0326 -7.0269 -6.3325 -6.3299 -5.6784 -5.6768 -4.9029 -4.9016 -1.1960 -1.1062 -0.8768 -0.7385 -0.5973 -0.5810 -0.3894 -0.3668 -0.1420 -0.1393 0.1785 0.2025 0.4065 0.4116 0.5843 0.6562 0.9172 0.9944 1.1811 1.2423 k = 0.2714 0.2714-0.0000 ( 9324 PWs) bands (ev): -10.7724 -10.7724 -10.3014 -10.3011 -9.9959 -9.9959 -9.7658 -9.7656 -7.5357 -7.5345 -7.3729 -7.3669 -7.0067 -6.9998 -6.3191 -6.3166 -5.6284 -5.6274 -4.9454 -4.9441 -1.1981 -1.1123 -0.8640 -0.7278 -0.5771 -0.5607 -0.3939 -0.3724 -0.1114 -0.1104 0.1858 0.2078 0.4110 0.4180 0.5610 0.6299 0.8915 0.9690 1.1273 1.1919 k = 0.2571 0.2571-0.0000 ( 9318 PWs) bands (ev): -10.7969 -10.7969 -10.2830 -10.2828 -9.9869 -9.9868 -9.7562 -9.7560 -7.5566 -7.5555 -7.4081 -7.4018 -6.9774 -6.9697 -6.3060 -6.3035 -5.5841 -5.5838 -4.9839 -4.9827 -1.2020 -1.1220 -0.8477 -0.7154 -0.5572 -0.5407 -0.3984 -0.3774 -0.0810 -0.0767 0.1959 0.2150 0.4152 0.4240 0.5387 0.6039 0.8670 0.9451 1.0721 1.1396 k = 0.2429 0.2429-0.0000 ( 9314 PWs) bands (ev): -10.8209 -10.8208 -10.2633 -10.2631 -9.9777 -9.9776 -9.7484 -9.7483 -7.5774 -7.5763 -7.4429 -7.4365 -6.9453 -6.9369 -6.2931 -6.2907 -5.5486 -5.5480 -5.0158 -5.0148 -1.2079 -1.1348 -0.8283 -0.7011 -0.5380 -0.5211 -0.4020 -0.3814 -0.0484 -0.0412 0.2084 0.2233 0.4189 0.4293 0.5181 0.5787 0.8442 0.9229 1.0157 1.0859 k = 0.2286 0.2286-0.0000 ( 9321 PWs) bands (ev): -10.8441 -10.8440 -10.2424 -10.2422 -9.9684 -9.9683 -9.7425 -9.7424 -7.5979 -7.5968 -7.4771 -7.4706 -6.9108 -6.9020 -6.2806 -6.2783 -5.5248 -5.5232 -5.0380 -5.0374 -1.2158 -1.1501 -0.8063 -0.6848 -0.5201 -0.5023 -0.4040 -0.3842 -0.0141 -0.0041 0.2230 0.2322 0.4216 0.4333 0.5002 0.5552 0.8231 0.9028 0.9588 1.0311 k = 0.2143 0.2143-0.0000 ( 9317 PWs) bands (ev): -10.8663 -10.8663 -10.2206 -10.2204 -9.9591 -9.9591 -9.7384 -9.7384 -7.6179 -7.6169 -7.5102 -7.5039 -6.8743 -6.8651 -6.2686 -6.2664 -5.5155 -5.5127 -5.0476 -5.0474 -1.2255 -1.1672 -0.7820 -0.6664 -0.5036 -0.4844 -0.4040 -0.3854 0.0215 0.0342 0.2391 0.2408 0.4227 0.4349 0.4862 0.5346 0.8040 0.8850 0.9019 0.9757 k = 0.2000 0.2000-0.0000 ( 9303 PWs) bands (ev): -10.8876 -10.8876 -10.1979 -10.1977 -9.9499 -9.9499 -9.7361 -9.7361 -7.6373 -7.6363 -7.5423 -7.5361 -6.8360 -6.8264 -6.2570 -6.2549 -5.5218 -5.5179 -5.0437 -5.0435 -1.2368 -1.1856 -0.7559 -0.6461 -0.4891 -0.4677 -0.4015 -0.3850 0.0578 0.0732 0.2482 0.2566 0.4219 0.4327 0.4772 0.5187 0.7861 0.8466 0.8694 0.9207 k = 0.1857 0.1857-0.0000 ( 9305 PWs) bands (ev): -10.9077 -10.9077 -10.1745 -10.1744 -9.9409 -9.9409 -9.7357 -9.7356 -7.6560 -7.6551 -7.5730 -7.5671 -6.7960 -6.7861 -6.2460 -6.2440 -5.5423 -5.5375 -5.0277 -5.0272 -1.2493 -1.2049 -0.7282 -0.6240 -0.4766 -0.4524 -0.3965 -0.3829 0.0940 0.1123 0.2537 0.2751 0.4201 0.4252 0.4731 0.5091 0.7639 0.7994 0.8510 0.8719 k = 0.1714 0.1714-0.0000 ( 9311 PWs) bands (ev): -10.9266 -10.9266 -10.1506 -10.1505 -9.9321 -9.9321 -9.7369 -9.7368 -7.6739 -7.6731 -7.6023 -7.5967 -6.7545 -6.7444 -6.2356 -6.2338 -5.5739 -5.5684 -5.0026 -5.0020 -1.2629 -1.2245 -0.6993 -0.6002 -0.4656 -0.4385 -0.3896 -0.3794 0.1293 0.1508 0.2567 0.2944 0.4132 0.4193 0.4725 0.5055 0.7216 0.7769 0.8055 0.8548 k = 0.1571 0.1571-0.0000 ( 9315 PWs) bands (ev): -10.9442 -10.9442 -10.1264 -10.1263 -9.9237 -9.9236 -9.7399 -9.7397 -7.6908 -7.6901 -7.6300 -7.6247 -6.7116 -6.7014 -6.2259 -6.2242 -5.6132 -5.6072 -4.9721 -4.9715 -1.2770 -1.2440 -0.6693 -0.5751 -0.4558 -0.4260 -0.3817 -0.3748 0.1625 0.1876 0.2572 0.3139 0.3995 0.4211 0.4735 0.5056 0.6709 0.7533 0.7689 0.8500 k = 0.1429 0.1429-0.0000 ( 9321 PWs) bands (ev): -10.9604 -10.9604 -10.1018 -10.1018 -9.9156 -9.9156 -9.7445 -9.7443 -7.7068 -7.7060 -7.6559 -7.6510 -6.6675 -6.6571 -6.2168 -6.2153 -5.6577 -5.6512 -4.9390 -4.9385 -1.2912 -1.2631 -0.6385 -0.5490 -0.4464 -0.4146 -0.3735 -0.3697 0.1926 0.2208 0.2567 0.3308 0.3890 0.4262 0.4747 0.5069 0.6218 0.7032 0.7673 0.8504 k = 0.1286 0.1286-0.0000 ( 9321 PWs) bands (ev): -10.9752 -10.9752 -10.0772 -10.0772 -9.9080 -9.9080 -9.7508 -9.7505 -7.7215 -7.7208 -7.6799 -7.6754 -6.6222 -6.6117 -6.2085 -6.2072 -5.7056 -5.6987 -4.9053 -4.9049 -1.3052 -1.2814 -0.6072 -0.5225 -0.4369 -0.4042 -0.3658 -0.3647 0.2187 0.2420 0.2636 0.3363 0.3913 0.4341 0.4746 0.5060 0.5790 0.6574 0.7708 0.8560 k = 0.1143 0.1143-0.0000 ( 9309 PWs) bands (ev): -10.9886 -10.9886 -10.0526 -10.0526 -9.9010 -9.9010 -9.7586 -9.7583 -7.7349 -7.7344 -7.7018 -7.6977 -6.5758 -6.5652 -6.2010 -6.1998 -5.7557 -5.7484 -4.8726 -4.8722 -1.3186 -1.2986 -0.5755 -0.4961 -0.4271 -0.3946 -0.3604 -0.3592 0.2399 0.2432 0.2855 0.3279 0.4077 0.4416 0.4734 0.4956 0.5518 0.6191 0.7796 0.8670 k = 0.1000 0.1000-0.0000 ( 9315 PWs) bands (ev): -11.0005 -11.0005 -10.0282 -10.0282 -9.8947 -9.8946 -9.7680 -9.7677 -7.7471 -7.7465 -7.7216 -7.7179 -6.5284 -6.5178 -6.1942 -6.1933 -5.8072 -5.7995 -4.8418 -4.8416 -1.3311 -1.3145 -0.5440 -0.4705 -0.4167 -0.3856 -0.3571 -0.3540 0.2406 0.2558 0.3060 0.3144 0.4230 0.4382 0.4781 0.4782 0.5445 0.5917 0.7940 0.8838 k = 0.0857 0.0857-0.0000 ( 9297 PWs) bands (ev): -11.0109 -11.0109 -10.0041 -10.0041 -9.8890 -9.8890 -9.7788 -9.7785 -7.7577 -7.7573 -7.7389 -7.7358 -6.4802 -6.4696 -6.1883 -6.1876 -5.8595 -5.8515 -4.8138 -4.8137 -1.3424 -1.3288 -0.5129 -0.4469 -0.4056 -0.3773 -0.3550 -0.3503 0.2382 0.2658 0.2999 0.3208 0.4160 0.4193 0.4824 0.4921 0.5459 0.5761 0.8142 0.9065 k = 0.0714 0.0714-0.0000 ( 9285 PWs) bands (ev): -11.0197 -11.0197 -9.9805 -9.9804 -9.8841 -9.8840 -9.7911 -9.7908 -7.7669 -7.7665 -7.7538 -7.7512 -6.4312 -6.4207 -6.1832 -6.1827 -5.9122 -5.9040 -4.7893 -4.7892 -1.3522 -1.3413 -0.4828 -0.4263 -0.3934 -0.3698 -0.3542 -0.3481 0.2368 0.2688 0.2863 0.3279 0.3952 0.3978 0.5025 0.5094 0.5498 0.5692 0.8405 0.9355 k = 0.0571 0.0571-0.0000 ( 9295 PWs) bands (ev): -11.0269 -11.0269 -9.9573 -9.9572 -9.8800 -9.8799 -9.8049 -9.8045 -7.7745 -7.7742 -7.7661 -7.7640 -6.3815 -6.3710 -6.1790 -6.1788 -5.9652 -5.9567 -4.7686 -4.7685 -1.3603 -1.3519 -0.4542 -0.4098 -0.3806 -0.3636 -0.3544 -0.3476 0.2365 0.2629 0.2766 0.3223 0.3779 0.3843 0.5234 0.5265 0.5542 0.5671 0.8730 0.9707 k = 0.0429 0.0429-0.0000 ( 9299 PWs) bands (ev): -11.0326 -11.0326 -9.9349 -9.9347 -9.8767 -9.8767 -9.8199 -9.8196 -7.7805 -7.7802 -7.7758 -7.7742 -6.3312 -6.3207 -6.1758 -6.1757 -6.0181 -6.0095 -4.7521 -4.7521 -1.3667 -1.3605 -0.4281 -0.3970 -0.3686 -0.3604 -0.3538 -0.3487 0.2376 0.2526 0.2693 0.3032 0.3727 0.3772 0.5411 0.5418 0.5584 0.5669 0.9115 1.0119 k = 0.0286 0.0286-0.0000 ( 9309 PWs) bands (ev): -11.0366 -11.0366 -9.9132 -9.9130 -9.8744 -9.8744 -9.8363 -9.8360 -7.7848 -7.7846 -7.7827 -7.7816 -6.2804 -6.2699 -6.1737 -6.1732 -6.0709 -6.0621 -4.7402 -4.7402 -1.3710 -1.3670 -0.4051 -0.3868 -0.3621 -0.3604 -0.3509 -0.3508 0.2400 0.2449 0.2620 0.2808 0.3725 0.3744 0.5538 0.5540 0.5621 0.5671 0.9548 1.0591 k = 0.0143 0.0143-0.0000 ( 9305 PWs) bands (ev): -11.0391 -11.0391 -9.8924 -9.8922 -9.8730 -9.8729 -9.8539 -9.8536 -7.7873 -7.7872 -7.7867 -7.7862 -6.2292 -6.2185 -6.1729 -6.1713 -6.1231 -6.1146 -4.7330 -4.7330 -1.3732 -1.3713 -0.3861 -0.3785 -0.3661 -0.3621 -0.3495 -0.3485 0.2432 0.2438 0.2550 0.2617 0.3731 0.3737 0.5617 0.5618 0.5649 0.5668 1.0005 1.0760 k = 0.0000 0.0000 0.0000 ( 9315 PWs) bands (ev): -11.0399 -11.0399 -9.8727 -9.8727 -9.8723 -9.8723 -9.8723 -9.8723 -7.7880 -7.7880 -7.7880 -7.7880 -6.1813 -6.1813 -6.1667 -6.1667 -6.1667 -6.1667 -4.7306 -4.7306 -1.3733 -1.3733 -0.3716 -0.3716 -0.3716 -0.3716 -0.3479 -0.3479 0.2488 0.2488 0.2488 0.2488 0.3735 0.3735 0.5653 0.5653 0.5653 0.5653 1.0433 1.0433 k = 0.0000 0.0000 0.0000 ( 9315 PWs) bands (ev): -11.0399 -11.0399 -9.8727 -9.8727 -9.8723 -9.8723 -9.8723 -9.8723 -7.7880 -7.7880 -7.7880 -7.7880 -6.1813 -6.1813 -6.1667 -6.1667 -6.1667 -6.1667 -4.7306 -4.7306 -1.3733 -1.3733 -0.3716 -0.3716 -0.3716 -0.3716 -0.3479 -0.3479 0.2488 0.2488 0.2488 0.2488 0.3735 0.3735 0.5653 0.5653 0.5653 0.5653 1.0433 1.0433 k = 0.0116 0.0116 0.0116 ( 9309 PWs) bands (ev): -11.0391 -11.0391 -9.8926 -9.8924 -9.8725 -9.8724 -9.8542 -9.8539 -7.7873 -7.7870 -7.7867 -7.7864 -6.2290 -6.2182 -6.1729 -6.1716 -6.1231 -6.1147 -4.7330 -4.7330 -1.3733 -1.3713 -0.3852 -0.3799 -0.3646 -0.3630 -0.3496 -0.3484 0.2429 0.2437 0.2574 0.2597 0.3731 0.3737 0.5610 0.5630 0.5641 0.5671 1.0006 1.0760 k = 0.0233 0.0233 0.0233 ( 9303 PWs) bands (ev): -11.0366 -11.0366 -9.9139 -9.9137 -9.8724 -9.8723 -9.8376 -9.8373 -7.7843 -7.7840 -7.7828 -7.7825 -6.2799 -6.2691 -6.1741 -6.1740 -6.0708 -6.0623 -4.7401 -4.7401 -1.3710 -1.3670 -0.4029 -0.3906 -0.3609 -0.3601 -0.3510 -0.3503 0.2411 0.2429 0.2695 0.2744 0.3724 0.3742 0.5514 0.5574 0.5601 0.5683 0.9548 1.0600 k = 0.0349 0.0349 0.0349 ( 9306 PWs) bands (ev): -11.0326 -11.0326 -9.9364 -9.9362 -9.8722 -9.8721 -9.8229 -9.8226 -7.7793 -7.7793 -7.7761 -7.7761 -6.3304 -6.3195 -6.1775 -6.1767 -6.0176 -6.0094 -4.7520 -4.7519 -1.3667 -1.3606 -0.4238 -0.4054 -0.3665 -0.3631 -0.3517 -0.3454 0.2395 0.2489 0.2838 0.2916 0.3720 0.3759 0.5372 0.5457 0.5569 0.5692 0.9111 1.0134 k = 0.0465 0.0465 0.0465 ( 9285 PWs) bands (ev): -11.0270 -11.0270 -9.9597 -9.9596 -9.8720 -9.8719 -9.8104 -9.8100 -7.7732 -7.7727 -7.7666 -7.7664 -6.3804 -6.3692 -6.1821 -6.1806 -5.9641 -5.9561 -4.7683 -4.7682 -1.3605 -1.3521 -0.4473 -0.4251 -0.3766 -0.3718 -0.3514 -0.3367 0.2370 0.2606 0.2970 0.3100 0.3740 0.3795 0.5194 0.5298 0.5539 0.5703 0.8718 0.9725 k = 0.0581 0.0581 0.0581 ( 9270 PWs) bands (ev): -11.0198 -11.0198 -9.9838 -9.9838 -9.8717 -9.8715 -9.8002 -9.7998 -7.7658 -7.7650 -7.7539 -7.7533 -6.4297 -6.4183 -6.1881 -6.1861 -5.9101 -5.9026 -4.7887 -4.7886 -1.3525 -1.3415 -0.4728 -0.4496 -0.3886 -0.3851 -0.3486 -0.3266 0.2317 0.2770 0.3029 0.3280 0.3828 0.3851 0.4998 0.5111 0.5516 0.5725 0.8384 0.9376 k = 0.0698 0.0698 0.0698 ( 9276 PWs) bands (ev): -11.0111 -11.0111 -10.0084 -10.0084 -9.8712 -9.8711 -9.7924 -9.7920 -7.7576 -7.7564 -7.7376 -7.7369 -6.4782 -6.4667 -6.1956 -6.1930 -5.8559 -5.8487 -4.8130 -4.8127 -1.3428 -1.3291 -0.5002 -0.4782 -0.4018 -0.4014 -0.3434 -0.3154 0.2224 0.2962 0.2972 0.3440 0.3905 0.4004 0.4817 0.4912 0.5508 0.5767 0.8119 0.9088 k = 0.0814 0.0814 0.0814 ( 9276 PWs) bands (ev): -11.0008 -11.0008 -10.0334 -10.0334 -9.8707 -9.8705 -9.7871 -9.7867 -7.7487 -7.7472 -7.7178 -7.7169 -6.5261 -6.5143 -6.2048 -6.2017 -5.8016 -5.7947 -4.8407 -4.8403 -1.3317 -1.3150 -0.5293 -0.5100 -0.4204 -0.4145 -0.3358 -0.3029 0.2084 0.2812 0.3162 0.3565 0.3899 0.4225 0.4718 0.4720 0.5521 0.5844 0.7933 0.8864 k = 0.0930 0.0930 0.0930 ( 9306 PWs) bands (ev): -10.9890 -10.9890 -10.0585 -10.0585 -9.8700 -9.8699 -9.7843 -9.7839 -7.7394 -7.7376 -7.6943 -7.6933 -6.5731 -6.5611 -6.2158 -6.2121 -5.7471 -5.7407 -4.8714 -4.8707 -1.3193 -1.2993 -0.5602 -0.5442 -0.4395 -0.4272 -0.3257 -0.2893 0.1896 0.2572 0.3345 0.3643 0.3775 0.4427 0.4561 0.4765 0.5561 0.5966 0.7842 0.8709 k = 0.1047 0.1047 0.1047 ( 9312 PWs) bands (ev): -10.9758 -10.9758 -10.0835 -10.0835 -9.8692 -9.8690 -9.7841 -9.7837 -7.7299 -7.7277 -7.6671 -7.6660 -6.6192 -6.6071 -6.2288 -6.2246 -5.6927 -5.6867 -4.9044 -4.9035 -1.3059 -1.2823 -0.5925 -0.5798 -0.4580 -0.4393 -0.3133 -0.2745 0.1660 0.2267 0.3491 0.3567 0.3674 0.4370 0.4643 0.4927 0.5628 0.6135 0.7862 0.8632 k = 0.1163 0.1163 0.1163 ( 9315 PWs) bands (ev): -10.9612 -10.9611 -10.1084 -10.1084 -9.8682 -9.8680 -9.7864 -9.7859 -7.7202 -7.7178 -7.6363 -7.6351 -6.6644 -6.6521 -6.2440 -6.2393 -5.6385 -5.6328 -4.9393 -4.9381 -1.2917 -1.2642 -0.6260 -0.6163 -0.4750 -0.4504 -0.2986 -0.2587 0.1379 0.1913 0.3329 0.3576 0.3672 0.4244 0.4751 0.5152 0.5714 0.6345 0.8003 0.8646 k = 0.1279 0.1279 0.1279 ( 9321 PWs) bands (ev): -10.9451 -10.9451 -10.1330 -10.1330 -9.8670 -9.8667 -9.7911 -9.7907 -7.7107 -7.7080 -7.6019 -7.6006 -6.7085 -6.6961 -6.2616 -6.2565 -5.5845 -5.5792 -4.9754 -4.9740 -1.2769 -1.2451 -0.6603 -0.6527 -0.4901 -0.4603 -0.2820 -0.2420 0.1062 0.1523 0.3090 0.3566 0.3682 0.4137 0.4790 0.5412 0.5797 0.6586 0.8258 0.8762 k = 0.1395 0.1395 0.1395 ( 9312 PWs) bands (ev): -10.9278 -10.9278 -10.1572 -10.1571 -9.8655 -9.8653 -9.7981 -9.7977 -7.7015 -7.6984 -7.5641 -7.5628 -6.7514 -6.7389 -6.2820 -6.2764 -5.5310 -5.5260 -5.0122 -5.0104 -1.2617 -1.2254 -0.6946 -0.6886 -0.5031 -0.4689 -0.2640 -0.2250 0.0721 0.1116 0.2860 0.3493 0.3686 0.4046 0.4768 0.5695 0.5854 0.6851 0.8608 0.8985 k = 0.1512 0.1512 0.1512 ( 9321 PWs) bands (ev): -10.9092 -10.9091 -10.1807 -10.1806 -9.8638 -9.8635 -9.8074 -9.8070 -7.6926 -7.6893 -7.5232 -7.5219 -6.7929 -6.7804 -6.3052 -6.2993 -5.4782 -5.4735 -5.0491 -5.0470 -1.2465 -1.2054 -0.7285 -0.7232 -0.5137 -0.4760 -0.2453 -0.2088 0.0379 0.0709 0.2641 0.3393 0.3666 0.3971 0.4699 0.5872 0.5994 0.7138 0.9027 0.9304 k = 0.1628 0.1628 0.1628 ( 9321 PWs) bands (ev): -10.8894 -10.8894 -10.2037 -10.2036 -9.8617 -9.8614 -9.8187 -9.8183 -7.6841 -7.6806 -7.4794 -7.4781 -6.8329 -6.8204 -6.3316 -6.3253 -5.4263 -5.4218 -5.0854 -5.0831 -1.2315 -1.1853 -0.7614 -0.7560 -0.5221 -0.4816 -0.2278 -0.1956 0.0067 0.0327 0.2433 0.3277 0.3628 0.3910 0.4599 0.5848 0.6303 0.7444 0.9491 0.9700 k = 0.1744 0.1744 0.1744 ( 9324 PWs) bands (ev): -10.8685 -10.8685 -10.2258 -10.2257 -9.8593 -9.8590 -9.8319 -9.8315 -7.6762 -7.6724 -7.4332 -7.4320 -6.8709 -6.8584 -6.3612 -6.3546 -5.3755 -5.3713 -5.1208 -5.1182 -1.2171 -1.1655 -0.7926 -0.7864 -0.5281 -0.4857 -0.2147 -0.1897 -0.0161 0.0011 0.2236 0.3151 0.3578 0.3860 0.4477 0.5790 0.6621 0.7765 0.9983 1.0152 k = 0.1860 0.1860 0.1860 ( 9318 PWs) bands (ev): -10.8466 -10.8465 -10.2472 -10.2470 -9.8565 -9.8561 -9.8468 -9.8465 -7.6689 -7.6648 -7.3853 -7.3843 -6.9064 -6.8939 -6.3943 -6.3875 -5.3260 -5.3220 -5.1547 -5.1519 -1.2037 -1.1464 -0.8217 -0.8139 -0.5320 -0.4884 -0.2113 -0.1961 -0.0244 -0.0181 0.2049 0.3016 0.3520 0.3821 0.4341 0.5705 0.6943 0.8098 1.0488 1.0639 k = 0.1977 0.1977 0.1977 ( 9324 PWs) bands (ev): -10.8238 -10.8237 -10.2676 -10.2675 -9.8633 -9.8629 -9.8531 -9.8528 -7.6622 -7.6579 -7.3370 -7.3362 -6.9382 -6.9259 -6.4309 -6.4239 -5.2783 -5.2744 -5.1867 -5.1837 -1.1915 -1.1285 -0.8482 -0.8379 -0.5337 -0.4897 -0.2220 -0.2149 -0.0198 -0.0171 0.1870 0.2876 0.3458 0.3790 0.4195 0.5599 0.7267 0.8437 1.0994 1.1147 k = 0.2093 0.2093 0.2093 ( 9318 PWs) bands (ev): -10.8001 -10.8001 -10.2870 -10.2869 -9.8811 -9.8808 -9.8493 -9.8490 -7.6562 -7.6516 -7.2903 -7.2901 -6.9642 -6.9524 -6.4710 -6.4638 -5.2332 -5.2286 -5.2158 -5.2134 -1.1810 -1.1124 -0.8717 -0.8582 -0.5333 -0.4899 -0.2449 -0.2409 -0.0055 0.0015 0.1700 0.2733 0.3393 0.3763 0.4045 0.5477 0.7592 0.8779 1.1493 1.1662 k = 0.2209 0.2209 0.2209 ( 9315 PWs) bands (ev): -10.7758 -10.7758 -10.3054 -10.3053 -9.9001 -9.8998 -9.8449 -9.8445 -7.6508 -7.6461 -7.2500 -7.2492 -6.9804 -6.9696 -6.5144 -6.5072 -5.2446 -5.2408 -5.1884 -5.1851 -1.1726 -1.0987 -0.8917 -0.8743 -0.5309 -0.4890 -0.2739 -0.2684 0.0194 0.0268 0.1541 0.2588 0.3326 0.3729 0.3902 0.5344 0.7914 0.9121 1.1977 1.2174 k = 0.2326 0.2326 0.2326 ( 9291 PWs) bands (ev): -10.7510 -10.7509 -10.3227 -10.3226 -9.9201 -9.9198 -9.8398 -9.8395 -7.6461 -7.6412 -7.2228 -7.2200 -6.9802 -6.9713 -6.5611 -6.5539 -5.2694 -5.2657 -5.1475 -5.1441 -1.1666 -1.0880 -0.9080 -0.8862 -0.5266 -0.4871 -0.3040 -0.2938 0.0503 0.0555 0.1394 0.2443 0.3257 0.3642 0.3815 0.5202 0.8232 0.9460 1.2437 1.2674 k = 0.2442 0.2442 0.2442 ( 9309 PWs) bands (ev): -10.7257 -10.7256 -10.3389 -10.3388 -9.9409 -9.9407 -9.8340 -9.8337 -7.6420 -7.6369 -7.2140 -7.2086 -6.9583 -6.9517 -6.6108 -6.6037 -5.2918 -5.2881 -5.1095 -5.1061 -1.1631 -1.0811 -0.9201 -0.8939 -0.5204 -0.4845 -0.3322 -0.3148 0.0846 0.0848 0.1277 0.2300 0.3185 0.3489 0.3792 0.5052 0.8543 0.9792 1.2868 1.3156 k = 0.2558 0.2558 0.2558 ( 9309 PWs) bands (ev): -10.7002 -10.7001 -10.3539 -10.3538 -9.9625 -9.9622 -9.8274 -9.8271 -7.6386 -7.6333 -7.2215 -7.2141 -6.9168 -6.9121 -6.6632 -6.6563 -5.3117 -5.3081 -5.0748 -5.0712 -1.1621 -1.0786 -0.9277 -0.8976 -0.5125 -0.4811 -0.3566 -0.3299 0.1001 0.1209 0.1325 0.2159 0.3108 0.3315 0.3791 0.4897 0.8845 1.0114 1.3265 1.3614 k = 0.2674 0.2674 0.2674 ( 9309 PWs) bands (ev): -10.6746 -10.6745 -10.3677 -10.3676 -9.9846 -9.9843 -9.8200 -9.8197 -7.6357 -7.6302 -7.2388 -7.2302 -6.8625 -6.8589 -6.7178 -6.7112 -5.3293 -5.3257 -5.0436 -5.0400 -1.1636 -1.0809 -0.9306 -0.8976 -0.5028 -0.4764 -0.3758 -0.3385 0.0929 0.1578 0.1617 0.2023 0.3027 0.3133 0.3801 0.4737 0.9134 1.0422 1.3622 1.4042 k = 0.2791 0.2791 0.2791 ( 9318 PWs) bands (ev): -10.6491 -10.6490 -10.3803 -10.3802 -10.0070 -10.0068 -9.8116 -9.8113 -7.6333 -7.6277 -7.2608 -7.2515 -6.8016 -6.7975 -6.7733 -6.7680 -5.3446 -5.3411 -5.0164 -5.0126 -1.1676 -1.0882 -0.9285 -0.8939 -0.4916 -0.4701 -0.3890 -0.3408 0.0828 0.1891 0.1944 0.1952 0.2939 0.2946 0.3820 0.4575 0.9407 1.0713 1.3936 1.4437 k = 0.2907 0.2907 0.2907 ( 9342 PWs) bands (ev): -10.6239 -10.6238 -10.3916 -10.3915 -10.0297 -10.0295 -9.8023 -9.8020 -7.6314 -7.6256 -7.2849 -7.2752 -6.8331 -6.8264 -6.7331 -6.7311 -5.3578 -5.3545 -4.9935 -4.9896 -1.1742 -1.1002 -0.9212 -0.8863 -0.4788 -0.4614 -0.3956 -0.3373 0.0731 0.1765 0.2292 0.2292 0.2754 0.2844 0.3851 0.4412 0.9661 1.0981 1.4206 1.4796 k = 0.3023 0.3023 0.3023 ( 9360 PWs) bands (ev): -10.5992 -10.5991 -10.4016 -10.4016 -10.0526 -10.0524 -9.7920 -9.7917 -7.6299 -7.6239 -7.3096 -7.2998 -6.8921 -6.8859 -6.6634 -6.6612 -5.3691 -5.3659 -4.9752 -4.9710 -1.1835 -1.1164 -0.9086 -0.8744 -0.4646 -0.4502 -0.3955 -0.3288 0.0645 0.1645 0.2559 0.2608 0.2625 0.2739 0.3903 0.4249 0.9891 1.1221 1.4430 1.5119 k = 0.3140 0.3140 0.3140 ( 9333 PWs) bands (ev): -10.5751 -10.5750 -10.4104 -10.4103 -10.0755 -10.0753 -9.7806 -9.7803 -7.6287 -7.6226 -7.3342 -7.3242 -6.9517 -6.9458 -6.5913 -6.5890 -5.3787 -5.3757 -4.9616 -4.9572 -1.1954 -1.1360 -0.8906 -0.8576 -0.4490 -0.4364 -0.3890 -0.3158 0.0573 0.1532 0.2366 0.2625 0.2866 0.2943 0.3989 0.4088 1.0092 1.1424 1.4607 1.5405 k = 0.3256 0.3256 0.3256 ( 9345 PWs) bands (ev): -10.5518 -10.5517 -10.4178 -10.4178 -10.0983 -10.0981 -9.7681 -9.7679 -7.6278 -7.6215 -7.3582 -7.3483 -7.0114 -7.0059 -6.5175 -6.5151 -5.3867 -5.3839 -4.9531 -4.9484 -1.2098 -1.1582 -0.8671 -0.8355 -0.4322 -0.4206 -0.3766 -0.2987 0.0516 0.1427 0.2171 0.2502 0.3047 0.3239 0.3930 0.4123 1.0257 1.1582 1.4739 1.5656 k = 0.3372 0.3372 0.3372 ( 9339 PWs) bands (ev): -10.5296 -10.5295 -10.4239 -10.4239 -10.1209 -10.1207 -9.7547 -9.7544 -7.6270 -7.6206 -7.3815 -7.3715 -7.0708 -7.0656 -6.4425 -6.4399 -5.3935 -5.3908 -4.9497 -4.9448 -1.2264 -1.1820 -0.8382 -0.8077 -0.4142 -0.4034 -0.3588 -0.2779 0.0475 0.1329 0.1977 0.2370 0.3147 0.3507 0.3775 0.4300 1.0379 1.1680 1.4828 1.5873 k = 0.3488 0.3488 0.3488 ( 9339 PWs) bands (ev): -10.5085 -10.5084 -10.4288 -10.4288 -10.1432 -10.1430 -9.7403 -9.7401 -7.6263 -7.6198 -7.4038 -7.3938 -7.1292 -7.1245 -6.3666 -6.3639 -5.3991 -5.3966 -4.9517 -4.9464 -1.2445 -1.2067 -0.8040 -0.7740 -0.3951 -0.3855 -0.3363 -0.2534 0.0452 0.1239 0.1787 0.2230 0.3182 0.3624 0.3739 0.4495 1.0447 1.1704 1.4877 1.6059 k = 0.3605 0.3605 0.3605 ( 9345 PWs) bands (ev): -10.4888 -10.4887 -10.4323 -10.4323 -10.1652 -10.1650 -9.7250 -9.7249 -7.6257 -7.6190 -7.4250 -7.4151 -7.1863 -7.1819 -6.2902 -6.2872 -5.4036 -5.4014 -4.9589 -4.9534 -1.2635 -1.2316 -0.7649 -0.7346 -0.3749 -0.3675 -0.3098 -0.2256 0.0447 0.1156 0.1603 0.2087 0.3172 0.3478 0.3930 0.4680 1.0446 1.1634 1.4890 1.6218 k = 0.3721 0.3721 0.3721 ( 9354 PWs) bands (ev): -10.4705 -10.4704 -10.4345 -10.4344 -10.1867 -10.1865 -9.7091 -9.7090 -7.6249 -7.6181 -7.4451 -7.4353 -7.2416 -7.2376 -6.2134 -6.2103 -5.4074 -5.4053 -4.9715 -4.9658 -1.2830 -1.2560 -0.7211 -0.6898 -0.3538 -0.3499 -0.2798 -0.1946 0.0462 0.1078 0.1426 0.1943 0.3130 0.3337 0.4071 0.4835 1.0360 1.1448 1.4874 1.6251 k = 0.3837 0.3837 0.3837 ( 9336 PWs) bands (ev): -10.4537 -10.4536 -10.4353 -10.4353 -10.2076 -10.2074 -9.6928 -9.6927 -7.6240 -7.6171 -7.4640 -7.4544 -7.2944 -7.2908 -6.1367 -6.1332 -5.4104 -5.4085 -4.9894 -4.9835 -1.3022 -1.2795 -0.6732 -0.6401 -0.3330 -0.3318 -0.2470 -0.1608 0.0496 0.1004 0.1262 0.1806 0.3064 0.3202 0.4160 0.4946 1.0169 1.1131 1.4836 1.5974 k = 0.3953 0.3953 0.3953 ( 9336 PWs) bands (ev): -10.4385 -10.4385 -10.4349 -10.4349 -10.2280 -10.2278 -9.6763 -9.6762 -7.6229 -7.6158 -7.4818 -7.4722 -7.3444 -7.3412 -6.0601 -6.0564 -5.4127 -5.4111 -5.0125 -5.0064 -1.3208 -1.3018 -0.6220 -0.5861 -0.3168 -0.3091 -0.2117 -0.1249 0.0551 0.0934 0.1115 0.1681 0.2979 0.3074 0.4192 0.5004 0.9854 1.0678 1.4785 1.5612 k = 0.4070 0.4070 0.4070 ( 9336 PWs) bands (ev): -10.4332 -10.4331 -10.4250 -10.4249 -10.2477 -10.2475 -9.6600 -9.6599 -7.6215 -7.6142 -7.4984 -7.4889 -7.3910 -7.3882 -5.9840 -5.9801 -5.4146 -5.4131 -5.0407 -5.0345 -1.3382 -1.3224 -0.5684 -0.5290 -0.3016 -0.2858 -0.1744 -0.0872 0.0626 0.0867 0.0992 0.1575 0.2876 0.2953 0.4167 0.5003 0.9404 1.0098 1.4728 1.5255 k = 0.4186 0.4186 0.4186 ( 9348 PWs) bands (ev): -10.4302 -10.4301 -10.4131 -10.4130 -10.2667 -10.2665 -9.6442 -9.6442 -7.6197 -7.6122 -7.5139 -7.5044 -7.4337 -7.4312 -5.9087 -5.9045 -5.4161 -5.4148 -5.0738 -5.0674 -1.3542 -1.3412 -0.5138 -0.4701 -0.2872 -0.2625 -0.1352 -0.0485 0.0722 0.0810 0.0900 0.1495 0.2759 0.2844 0.4085 0.4944 0.8824 0.9411 1.4671 1.4962 k = 0.4302 0.4302 0.4302 ( 9342 PWs) bands (ev): -10.4259 -10.4258 -10.4028 -10.4028 -10.2849 -10.2847 -9.6294 -9.6294 -7.6174 -7.6098 -7.5282 -7.5187 -7.4719 -7.4699 -5.8343 -5.8298 -5.4172 -5.4160 -5.1115 -5.1051 -1.3685 -1.3579 -0.4596 -0.4115 -0.2739 -0.2398 -0.0942 -0.0095 0.0776 0.0839 0.0854 0.1441 0.2630 0.2752 0.3950 0.4829 0.8135 0.8646 1.4619 1.4749 k = 0.4419 0.4419 0.4419 ( 9348 PWs) bands (ev): -10.4204 -10.4203 -10.3942 -10.3941 -10.3023 -10.3021 -9.6159 -9.6159 -7.6146 -7.6068 -7.5415 -7.5318 -7.5050 -7.5036 -5.7611 -5.7563 -5.4180 -5.4170 -5.1536 -5.1473 -1.3809 -1.3724 -0.4079 -0.3562 -0.2616 -0.2197 -0.0509 0.0284 0.0788 0.0866 0.0979 0.1410 0.2490 0.2685 0.3770 0.4662 0.7366 0.7829 1.4574 1.4606 k = 0.4535 0.4535 0.4535 ( 9366 PWs) bands (ev): -10.4137 -10.4136 -10.3872 -10.3872 -10.3187 -10.3186 -9.6042 -9.6042 -7.6113 -7.6031 -7.5540 -7.5438 -7.5324 -7.5319 -5.6894 -5.6843 -5.4186 -5.4178 -5.2000 -5.1937 -1.3911 -1.3845 -0.3602 -0.3082 -0.2505 -0.2047 -0.0042 0.0634 0.0867 0.0952 0.1149 0.1399 0.2342 0.2662 0.3553 0.4455 0.6548 0.6986 1.4517 1.4536 k = 0.4651 0.4651 0.4651 ( 9385 PWs) bands (ev): -10.4057 -10.4056 -10.3818 -10.3817 -10.3343 -10.3341 -9.5946 -9.5946 -7.6073 -7.5988 -7.5663 -7.5547 -7.5543 -7.5531 -5.6194 -5.6140 -5.4190 -5.4183 -5.2503 -5.2441 -1.3990 -1.3942 -0.3180 -0.2709 -0.2409 -0.1973 0.0465 0.0928 0.1016 0.1121 0.1355 0.1402 0.2191 0.2717 0.3313 0.4223 0.5716 0.6139 1.4467 1.4504 k = 0.4767 0.4767 0.4767 ( 9379 PWs) bands (ev): -10.3966 -10.3965 -10.3779 -10.3779 -10.3489 -10.3487 -9.5876 -9.5875 -7.6028 -7.5937 -7.5782 -7.5704 -7.5670 -7.5644 -5.5514 -5.5458 -5.4193 -5.4187 -5.3042 -5.2982 -1.4045 -1.4014 -0.2817 -0.2460 -0.2332 -0.1991 0.0962 0.1154 0.1191 0.1407 0.1409 0.1573 0.2042 0.2908 0.3064 0.3993 0.4914 0.5314 1.4443 1.4478 k = 0.4884 0.4884 0.4884 ( 9349 PWs) bands (ev): -10.3863 -10.3862 -10.3756 -10.3756 -10.3624 -10.3623 -9.5832 -9.5832 -7.5979 -7.5878 -7.5874 -7.5794 -7.5760 -7.5732 -5.4857 -5.4797 -5.4195 -5.4188 -5.3614 -5.3556 -1.4075 -1.4060 -0.2515 -0.2324 -0.2283 -0.2095 0.1284 0.1318 0.1324 0.1412 0.1736 0.1851 0.1948 0.2801 0.3284 0.3823 0.4230 0.4536 1.4437 1.4457 k = 0.5000 0.5000 0.5000 ( 9328 PWs) bands (ev): -10.3750 -10.3750 -10.3748 -10.3748 -10.3748 -10.3748 -9.5817 -9.5817 -7.5932 -7.5932 -7.5809 -7.5809 -7.5809 -7.5809 -5.4251 -5.4251 -5.4162 -5.4162 -5.4162 -5.4162 -1.4080 -1.4080 -0.2273 -0.2273 -0.2273 -0.2273 0.1391 0.1391 0.1391 0.1391 0.1814 0.1814 0.2429 0.2429 0.3843 0.3843 0.3843 0.3843 1.4443 1.4443 k = 0.5000 0.5000 0.5000 ( 9328 PWs) bands (ev): -10.3750 -10.3750 -10.3748 -10.3748 -10.3748 -10.3748 -9.5817 -9.5817 -7.5932 -7.5932 -7.5809 -7.5809 -7.5809 -7.5809 -5.4251 -5.4251 -5.4162 -5.4162 -5.4162 -5.4162 -1.4080 -1.4080 -0.2273 -0.2273 -0.2273 -0.2273 0.1391 0.1391 0.1391 0.1391 0.1814 0.1814 0.2429 0.2429 0.3843 0.3843 0.3843 0.3843 1.4443 1.4443 k = 0.4857 0.5000 0.4857 ( 9352 PWs) bands (ev): -10.3865 -10.3864 -10.3753 -10.3753 -10.3625 -10.3624 -9.5832 -9.5832 -7.5979 -7.5877 -7.5874 -7.5797 -7.5759 -7.5731 -5.4857 -5.4796 -5.4199 -5.4195 -5.3609 -5.3552 -1.4075 -1.4060 -0.2508 -0.2361 -0.2247 -0.2102 0.1282 0.1321 0.1329 0.1393 0.1732 0.1888 0.1923 0.2803 0.3290 0.3813 0.4242 0.4532 1.4437 1.4458 k = 0.4714 0.5000 0.4714 ( 9362 PWs) bands (ev): -10.3974 -10.3972 -10.3767 -10.3766 -10.3494 -10.3492 -9.5876 -9.5876 -7.6025 -7.5933 -7.5783 -7.5712 -7.5668 -7.5642 -5.5508 -5.5450 -5.4213 -5.4212 -5.3025 -5.2967 -1.4045 -1.4013 -0.2801 -0.2518 -0.2274 -0.2006 0.0985 0.1083 0.1161 0.1293 0.1435 0.1757 0.1995 0.2909 0.3090 0.4001 0.4922 0.5296 1.4440 1.4481 k = 0.4571 0.5000 0.4571 ( 9370 PWs) bands (ev): -10.4075 -10.4074 -10.3789 -10.3789 -10.3354 -10.3352 -9.5948 -9.5948 -7.6065 -7.5979 -7.5659 -7.5560 -7.5540 -7.5535 -5.6179 -5.6122 -5.4239 -5.4237 -5.2467 -5.2409 -1.3989 -1.3941 -0.3149 -0.2756 -0.2353 -0.2006 0.0572 0.0586 0.0954 0.1096 0.1376 0.1695 0.2128 0.2709 0.3378 0.4283 0.5710 0.6095 1.4457 1.4514 k = 0.4429 0.5000 0.4429 ( 9348 PWs) bands (ev): -10.4169 -10.4168 -10.3820 -10.3820 -10.3206 -10.3205 -9.6045 -9.6045 -7.6098 -7.6016 -7.5527 -7.5427 -7.5346 -7.5339 -5.6866 -5.6811 -5.4275 -5.4272 -5.1937 -5.1880 -1.3909 -1.3843 -0.3552 -0.3086 -0.2481 -0.2118 0.0138 0.0165 0.0745 0.0843 0.1385 0.1636 0.2260 0.2618 0.3701 0.4603 0.6522 0.6896 1.4493 1.4560 k = 0.4286 0.5000 0.4286 ( 9336 PWs) bands (ev): -10.4256 -10.4256 -10.3859 -10.3859 -10.3051 -10.3050 -9.6164 -9.6164 -7.6123 -7.6043 -7.5392 -7.5302 -7.5078 -7.5076 -5.7567 -5.7513 -5.4321 -5.4317 -5.1438 -5.1382 -1.3807 -1.3721 -0.4008 -0.3514 -0.2657 -0.2331 -0.0255 -0.0121 0.0555 0.0567 0.1381 0.1615 0.2349 0.2617 0.4046 0.4933 0.7318 0.7676 1.4554 1.4626 k = 0.4143 0.5000 0.4143 ( 9344 PWs) bands (ev): -10.4338 -10.4338 -10.3906 -10.3906 -10.2890 -10.2888 -9.6302 -9.6302 -7.6139 -7.6063 -7.5250 -7.5165 -7.4760 -7.4753 -5.8279 -5.8228 -5.4376 -5.4371 -5.0972 -5.0918 -1.3682 -1.3574 -0.4510 -0.4029 -0.2873 -0.2602 -0.0584 -0.0315 0.0290 0.0404 0.1314 0.1671 0.2363 0.2702 0.4402 0.5258 0.8073 0.8411 1.4649 1.4715 k = 0.4000 0.5000 0.4000 ( 9332 PWs) bands (ev): -10.4414 -10.4414 -10.3961 -10.3961 -10.2721 -10.2720 -9.6455 -9.6455 -7.6148 -7.6074 -7.5098 -7.5016 -7.4393 -7.4383 -5.9001 -5.8951 -5.4441 -5.4435 -5.0541 -5.0489 -1.3537 -1.3405 -0.5045 -0.4599 -0.3118 -0.2890 -0.0851 -0.0481 0.0025 0.0310 0.1208 0.1775 0.2337 0.2820 0.4759 0.5566 0.8761 0.9078 1.4786 1.4834 k = 0.3857 0.5000 0.3857 ( 9324 PWs) bands (ev): -10.4485 -10.4485 -10.4022 -10.4022 -10.2548 -10.2546 -9.6617 -9.6617 -7.6149 -7.6078 -7.4935 -7.4857 -7.3981 -7.3968 -5.9728 -5.9681 -5.4515 -5.4508 -5.0146 -5.0098 -1.3374 -1.3213 -0.5598 -0.5193 -0.3380 -0.3177 -0.1077 -0.0658 -0.0216 0.0273 0.1087 0.1895 0.2295 0.2935 0.5108 0.5847 0.9363 0.9656 1.4970 1.4984 k = 0.3714 0.5000 0.3714 ( 9338 PWs) bands (ev): -10.4552 -10.4552 -10.4090 -10.4090 -10.2371 -10.2369 -9.6785 -9.6784 -7.6144 -7.6076 -7.4762 -7.4686 -7.3531 -7.3516 -6.0460 -6.0415 -5.4598 -5.4590 -4.9790 -4.9745 -1.3195 -1.3001 -0.6152 -0.5785 -0.3647 -0.3455 -0.1281 -0.0850 -0.0426 0.0266 0.0970 0.2021 0.2244 0.3038 0.5439 0.6090 0.9866 1.0133 1.5157 1.5200 k = 0.3571 0.5000 0.3571 ( 9332 PWs) bands (ev): -10.4616 -10.4615 -10.4163 -10.4163 -10.2192 -10.2190 -9.6952 -9.6952 -7.6133 -7.6068 -7.4579 -7.4505 -7.3047 -7.3031 -6.1191 -6.1148 -5.4689 -5.4680 -4.9474 -4.9433 -1.3003 -1.2770 -0.6695 -0.6357 -0.3914 -0.3719 -0.1476 -0.1048 -0.0602 0.0249 0.0884 0.2145 0.2184 0.3124 0.5744 0.6290 1.0265 1.0504 1.5339 1.5466 k = 0.3429 0.5000 0.3429 ( 9340 PWs) bands (ev): -10.4676 -10.4675 -10.4241 -10.4241 -10.2013 -10.2012 -9.7114 -9.7113 -7.6117 -7.6055 -7.4386 -7.4315 -7.2537 -7.2519 -6.1917 -6.1877 -5.4788 -5.4779 -4.9199 -4.9163 -1.2802 -1.2523 -0.7215 -0.6897 -0.4174 -0.3967 -0.1670 -0.1246 -0.0745 0.0179 0.0861 0.2117 0.2262 0.3191 0.6016 0.6438 1.0566 1.0776 1.5512 1.5757 k = 0.3286 0.5000 0.3286 ( 9334 PWs) bands (ev): -10.4734 -10.4733 -10.4323 -10.4323 -10.1837 -10.1836 -9.7264 -9.7263 -7.6096 -7.6037 -7.4185 -7.4116 -7.2008 -7.1988 -6.2634 -6.2597 -5.4895 -5.4884 -4.8967 -4.8936 -1.2595 -1.2262 -0.7704 -0.7394 -0.4428 -0.4200 -0.1860 -0.1438 -0.0863 0.0044 0.0907 0.2043 0.2369 0.3240 0.6248 0.6533 1.0781 1.0963 1.5667 1.6065 k = 0.3143 0.5000 0.3143 ( 9338 PWs) bands (ev): -10.4790 -10.4789 -10.4408 -10.4408 -10.1668 -10.1668 -9.7397 -9.7396 -7.6070 -7.6014 -7.3976 -7.3910 -7.1468 -7.1447 -6.3333 -6.3299 -5.5008 -5.4997 -4.8780 -4.8753 -1.2386 -1.1990 -0.8156 -0.7844 -0.4672 -0.4414 -0.2042 -0.1617 -0.0963 -0.0136 0.0999 0.1966 0.2463 0.3268 0.6435 0.6572 1.0926 1.1078 1.5806 1.6393 k = 0.3000 0.5000 0.3000 ( 9354 PWs) bands (ev): -10.4845 -10.4844 -10.4496 -10.4496 -10.1511 -10.1510 -9.7506 -9.7505 -7.6042 -7.5989 -7.3761 -7.3698 -7.0931 -7.0910 -6.4003 -6.3972 -5.5127 -5.5116 -4.8637 -4.8616 -1.2182 -1.1710 -0.8566 -0.8240 -0.4906 -0.4610 -0.2210 -0.1781 -0.1054 -0.0342 0.1116 0.1886 0.2544 0.3279 0.6557 0.6572 1.1017 1.1135 1.5936 1.6743 k = 0.2857 0.5000 0.2857 ( 9342 PWs) bands (ev): -10.4900 -10.4898 -10.4585 -10.4585 -10.1369 -10.1369 -9.7584 -9.7584 -7.6010 -7.5959 -7.3540 -7.3480 -7.0418 -7.0397 -6.4622 -6.4596 -5.5252 -5.5240 -4.8539 -4.8525 -1.1986 -1.1425 -0.8932 -0.8578 -0.5130 -0.4789 -0.2358 -0.1926 -0.1141 -0.0563 0.1247 0.1805 0.2611 0.3272 0.6490 0.6659 1.1063 1.1145 1.6063 1.6775 k = 0.2714 0.5000 0.2714 ( 9330 PWs) bands (ev): -10.4954 -10.4952 -10.4676 -10.4676 -10.1249 -10.1248 -9.7627 -9.7626 -7.5975 -7.5928 -7.3316 -7.3257 -6.9962 -6.9944 -6.5157 -6.5137 -5.5381 -5.5368 -4.8487 -4.8478 -1.1805 -1.1139 -0.9250 -0.8854 -0.5344 -0.4951 -0.2482 -0.2049 -0.1229 -0.0790 0.1384 0.1726 0.2664 0.3250 0.6378 0.6697 1.1074 1.1114 1.6191 1.6806 k = 0.2571 0.5000 0.2571 ( 9330 PWs) bands (ev): -10.5008 -10.5006 -10.4767 -10.4767 -10.1153 -10.1152 -9.7628 -9.7627 -7.5938 -7.5894 -7.3088 -7.3032 -6.9626 -6.9612 -6.5548 -6.5537 -5.5515 -5.5501 -4.8480 -4.8478 -1.1643 -1.0856 -0.9521 -0.9068 -0.5549 -0.5100 -0.2579 -0.2148 -0.1319 -0.1015 0.1523 0.1647 0.2705 0.3214 0.6225 0.6688 1.1049 1.1054 1.6323 1.6843 k = 0.2429 0.5000 0.2429 ( 9338 PWs) bands (ev): -10.5064 -10.5061 -10.4857 -10.4857 -10.1084 -10.1082 -9.7586 -9.7585 -7.5900 -7.5858 -7.2859 -7.2806 -6.9488 -6.9483 -6.5714 -6.5713 -5.5651 -5.5637 -4.8522 -4.8518 -1.1502 -1.0581 -0.9742 -0.9219 -0.5744 -0.5236 -0.2644 -0.2227 -0.1413 -0.1227 0.1570 0.1659 0.2733 0.3167 0.6037 0.6637 1.0953 1.1007 1.6457 1.6886 k = 0.2286 0.5000 0.2286 ( 9330 PWs) bands (ev): -10.5119 -10.5117 -10.4946 -10.4946 -10.1041 -10.1039 -9.7500 -9.7500 -7.5861 -7.5822 -7.2630 -7.2580 -6.9605 -6.9600 -6.5618 -6.5604 -5.5790 -5.5776 -4.8611 -4.8600 -1.1383 -1.0317 -0.9916 -0.9311 -0.5932 -0.5365 -0.2676 -0.2295 -0.1509 -0.1409 0.1495 0.1788 0.2752 0.3111 0.5820 0.6547 1.0830 1.0934 1.6592 1.6932 k = 0.2143 0.5000 0.2143 ( 9320 PWs) bands (ev): -10.5176 -10.5173 -10.5034 -10.5033 -10.1023 -10.1020 -9.7376 -9.7376 -7.5821 -7.5785 -7.2402 -7.2355 -6.9934 -6.9924 -6.5289 -6.5265 -5.5929 -5.5915 -4.8741 -4.8725 -1.1280 -1.0069 -1.0042 -0.9351 -0.6112 -0.5490 -0.2674 -0.2375 -0.1606 -0.1532 0.1418 0.1905 0.2762 0.3049 0.5580 0.6426 1.0680 1.0837 1.6726 1.6981 k = 0.2000 0.5000 0.2000 ( 9316 PWs) bands (ev): -10.5233 -10.5230 -10.5119 -10.5118 -10.1024 -10.1021 -9.7217 -9.7217 -7.5782 -7.5749 -7.2178 -7.2134 -7.0388 -7.0376 -6.4808 -6.4777 -5.6069 -5.6055 -4.8914 -4.8892 -1.1187 -1.0124 -0.9837 -0.9349 -0.6285 -0.5613 -0.2642 -0.2492 -0.1696 -0.1568 0.1339 0.2005 0.2768 0.2983 0.5322 0.6278 1.0507 1.0717 1.6856 1.7030 k = 0.1857 0.5000 0.1857 ( 9316 PWs) bands (ev): -10.5290 -10.5287 -10.5200 -10.5200 -10.1039 -10.1037 -9.7031 -9.7031 -7.5743 -7.5712 -7.1958 -7.1918 -7.0903 -7.0890 -6.4240 -6.4206 -5.6208 -5.6193 -4.9125 -4.9098 -1.1095 -1.0163 -0.9625 -0.9315 -0.6452 -0.5737 -0.2650 -0.2588 -0.1772 -0.1510 0.1255 0.2084 0.2770 0.2915 0.5051 0.6108 1.0315 1.0575 1.6979 1.7076 k = 0.1714 0.5000 0.1714 ( 9320 PWs) bands (ev): -10.5347 -10.5344 -10.5278 -10.5278 -10.1065 -10.1062 -9.6824 -9.6824 -7.5704 -7.5677 -7.1745 -7.1716 -7.1433 -7.1428 -6.3625 -6.3587 -5.6344 -5.6330 -4.9374 -4.9342 -1.0997 -1.0163 -0.9433 -0.9258 -0.6612 -0.5865 -0.2831 -0.2529 -0.1814 -0.1377 0.1166 0.2137 0.2771 0.2847 0.4771 0.5921 1.0106 1.0413 1.7093 1.7119 k = 0.1571 0.5000 0.1571 ( 9302 PWs) bands (ev): -10.5403 -10.5401 -10.5352 -10.5352 -10.1096 -10.1093 -9.6605 -9.6604 -7.5667 -7.5642 -7.1988 -7.1968 -7.1538 -7.1496 -6.2984 -6.2943 -5.6476 -5.6462 -4.9657 -4.9621 -1.0889 -1.0128 -0.9262 -0.9183 -0.6764 -0.5995 -0.3020 -0.2493 -0.1798 -0.1188 0.1070 0.2163 0.2768 0.2780 0.4487 0.5720 0.9889 1.0235 1.7157 1.7193 k = 0.1429 0.5000 0.1429 ( 9302 PWs) bands (ev): -10.5458 -10.5456 -10.5421 -10.5421 -10.1130 -10.1127 -9.6378 -9.6377 -7.5632 -7.5610 -7.2509 -7.2493 -7.1343 -7.1307 -6.2331 -6.2288 -5.6603 -5.6590 -4.9972 -4.9933 -1.0770 -1.0063 -0.9111 -0.9095 -0.6908 -0.6127 -0.3203 -0.2501 -0.1706 -0.0959 0.0967 0.2160 0.2715 0.2759 0.4203 0.5509 0.9668 1.0047 1.7188 1.7276 k = 0.1286 0.5000 0.1286 ( 9298 PWs) bands (ev): -10.5511 -10.5509 -10.5485 -10.5485 -10.1164 -10.1161 -9.6150 -9.6150 -7.5599 -7.5579 -7.3009 -7.2994 -7.1159 -7.1127 -6.1675 -6.1630 -5.6724 -5.6711 -5.0315 -5.0273 -1.0640 -0.9974 -0.8997 -0.8979 -0.7041 -0.6261 -0.3375 -0.2547 -0.1548 -0.0703 0.0861 0.2129 0.2652 0.2741 0.3925 0.5290 0.9454 0.9852 1.7213 1.7340 k = 0.1143 0.5000 0.1143 ( 9306 PWs) bands (ev): -10.5561 -10.5559 -10.5543 -10.5543 -10.1197 -10.1194 -9.5927 -9.5927 -7.5568 -7.5551 -7.3478 -7.3465 -7.0988 -7.0959 -6.1023 -6.0977 -5.6837 -5.6825 -5.0683 -5.0639 -1.0502 -0.9868 -0.8891 -0.8864 -0.7161 -0.6396 -0.3528 -0.2617 -0.1349 -0.0431 0.0756 0.2068 0.2593 0.2710 0.3659 0.5065 0.9253 0.9659 1.7231 1.7382 k = 0.1000 0.5000 0.1000 ( 9320 PWs) bands (ev): -10.5607 -10.5605 -10.5596 -10.5595 -10.1227 -10.1224 -9.5714 -9.5714 -7.5541 -7.5526 -7.3908 -7.3897 -7.0832 -7.0807 -6.0382 -6.0335 -5.6941 -5.6930 -5.1071 -5.1025 -1.0359 -0.9753 -0.8780 -0.8765 -0.7264 -0.6529 -0.3657 -0.2700 -0.1126 -0.0155 0.0657 0.1973 0.2539 0.2669 0.3415 0.4835 0.9074 0.9471 1.7245 1.7403 k = 0.0857 0.5000 0.0857 ( 9300 PWs) bands (ev): -10.5648 -10.5647 -10.5642 -10.5641 -10.1253 -10.1251 -9.5517 -9.5517 -7.5516 -7.5504 -7.4295 -7.4284 -7.0693 -7.0671 -5.9759 -5.9712 -5.7035 -5.7024 -5.1472 -5.1426 -1.0216 -0.9639 -0.8682 -0.8668 -0.7345 -0.6659 -0.3757 -0.2794 -0.0893 0.0111 0.0576 0.1840 0.2490 0.2622 0.3202 0.4601 0.8922 0.9296 1.7255 1.7408 k = 0.0714 0.5000 0.0714 ( 9308 PWs) bands (ev): -10.5685 -10.5684 -10.5681 -10.5680 -10.1275 -10.1273 -9.5341 -9.5340 -7.5495 -7.5485 -7.4632 -7.4623 -7.0572 -7.0553 -5.9164 -5.9117 -5.7116 -5.7106 -5.1879 -5.1834 -1.0074 -0.9537 -0.8611 -0.8563 -0.7401 -0.6784 -0.3824 -0.2899 -0.0660 0.0351 0.0522 0.1668 0.2448 0.2572 0.3036 0.4365 0.8801 0.9137 1.7264 1.7401 k = 0.0571 0.5000 0.0571 ( 9290 PWs) bands (ev): -10.5716 -10.5715 -10.5713 -10.5713 -10.1294 -10.1292 -9.5189 -9.5189 -7.5477 -7.5471 -7.4914 -7.4906 -7.0470 -7.0455 -5.8608 -5.8563 -5.7184 -5.7175 -5.2279 -5.2236 -0.9938 -0.9458 -0.8550 -0.8471 -0.7427 -0.6903 -0.3852 -0.3019 -0.0432 0.0506 0.0546 0.1465 0.2412 0.2514 0.2936 0.4128 0.8713 0.8996 1.7272 1.7387 k = 0.0429 0.5000 0.0429 ( 9286 PWs) bands (ev): -10.5740 -10.5740 -10.5739 -10.5738 -10.1308 -10.1307 -9.5066 -9.5066 -7.5466 -7.5463 -7.5137 -7.5129 -7.0389 -7.0378 -5.8112 -5.8070 -5.7238 -5.7229 -5.2652 -5.2613 -0.9810 -0.9413 -0.8494 -0.8400 -0.7424 -0.7013 -0.3840 -0.3151 -0.0216 0.0535 0.0670 0.1251 0.2384 0.2453 0.2914 0.3893 0.8655 0.8877 1.7281 1.7370 k = 0.0286 0.5000 0.0286 ( 9294 PWs) bands (ev): -10.5758 -10.5758 -10.5757 -10.5756 -10.1318 -10.1317 -9.4976 -9.4976 -7.5463 -7.5463 -7.5292 -7.5284 -7.0330 -7.0323 -5.7704 -5.7669 -5.7276 -5.7267 -5.2968 -5.2938 -0.9692 -0.9407 -0.8441 -0.8357 -0.7395 -0.7113 -0.3787 -0.3294 -0.0008 0.0605 0.0690 0.1057 0.2364 0.2400 0.2967 0.3664 0.8628 0.8780 1.7291 1.7352 k = 0.0143 0.5000 0.0143 ( 9298 PWs) bands (ev): -10.5769 -10.5769 -10.5768 -10.5768 -10.1324 -10.1324 -9.4920 -9.4920 -7.5479 -7.5477 -7.5371 -7.5365 -7.0294 -7.0290 -5.7433 -5.7408 -5.7291 -5.7281 -5.3186 -5.3169 -0.9588 -0.9439 -0.8393 -0.8344 -0.7346 -0.7203 -0.3697 -0.3440 0.0194 0.0581 0.0704 0.0920 0.2352 0.2366 0.3083 0.3445 0.8629 0.8706 1.7304 1.7334 k = 0.0000 0.5000-0.0000 ( 9322 PWs) bands (ev): -10.5773 -10.5773 -10.5771 -10.5771 -10.1326 -10.1326 -9.4902 -9.4902 -7.5491 -7.5491 -7.5387 -7.5387 -7.0281 -7.0281 -5.7349 -5.7349 -5.7267 -5.7267 -5.3260 -5.3260 -0.9501 -0.9501 -0.8358 -0.8358 -0.7281 -0.7281 -0.3578 -0.3578 0.0396 0.0396 0.0812 0.0812 0.2352 0.2352 0.3248 0.3248 0.8655 0.8655 1.7318 1.7318 k = 0.5000 0.5000-0.0000 ( 9300 PWs) bands (ev): -10.5781 -10.5781 -10.2152 -10.2152 -10.0795 -10.0795 -10.0791 -10.0791 -7.3092 -7.3092 -7.2972 -7.2972 -6.6628 -6.6628 -6.4751 -6.4751 -6.4670 -6.4670 -4.4468 -4.4468 -1.2088 -1.2088 -0.8577 -0.8577 -0.7608 -0.7608 -0.3767 -0.3767 -0.3249 -0.3249 0.2474 0.2474 0.4169 0.4169 0.8385 0.8385 1.3260 1.3260 1.5897 1.5897 k = 0.5000 0.5000 0.0200 ( 9324 PWs) bands (ev): -10.5777 -10.5777 -10.2154 -10.2154 -10.1018 -10.1013 -10.0566 -10.0562 -7.3130 -7.3112 -7.2983 -7.2979 -6.6591 -6.6576 -6.5398 -6.5321 -6.4104 -6.4020 -4.4488 -4.4488 -1.2085 -1.2036 -0.8824 -0.8323 -0.7966 -0.7261 -0.3968 -0.3570 -0.3535 -0.2905 0.2406 0.2526 0.4104 0.4216 0.8336 0.8464 1.3202 1.3344 1.5558 1.6188 k = 0.5000 0.5000 0.0400 ( 9320 PWs) bands (ev): -10.5764 -10.5764 -10.2162 -10.2161 -10.1234 -10.1229 -10.0331 -10.0326 -7.3221 -7.3186 -7.3011 -7.3003 -6.6466 -6.6444 -6.6037 -6.5971 -6.3460 -6.3374 -4.4549 -4.4549 -1.2032 -1.1929 -0.9064 -0.8332 -0.8064 -0.6925 -0.4138 -0.3865 -0.3277 -0.2544 0.2322 0.2558 0.4021 0.4242 0.8319 0.8570 1.3172 1.3452 1.5170 1.6231 k = 0.5000 0.5000 0.0600 ( 9336 PWs) bands (ev): -10.5743 -10.5743 -10.2174 -10.2173 -10.1442 -10.1437 -10.0089 -10.0085 -7.3358 -7.3309 -7.3057 -7.3045 -6.6706 -6.6619 -6.6259 -6.6201 -6.2822 -6.2734 -4.4650 -4.4650 -1.1936 -1.1766 -0.9290 -0.8704 -0.7799 -0.6599 -0.4276 -0.4129 -0.2996 -0.2169 0.2227 0.2572 0.3923 0.4249 0.8333 0.8700 1.3168 1.3582 1.4737 1.5830 k = 0.5000 0.5000 0.0800 ( 9336 PWs) bands (ev): -10.5714 -10.5714 -10.2191 -10.2190 -10.1642 -10.1637 -9.9843 -9.9839 -7.3531 -7.3469 -7.3119 -7.3103 -6.7340 -6.7263 -6.5981 -6.5918 -6.2190 -6.2101 -4.4791 -4.4789 -1.1807 -1.1548 -0.9492 -0.9081 -0.7528 -0.6282 -0.4382 -0.4360 -0.2695 -0.1785 0.2122 0.2568 0.3811 0.4236 0.8377 0.8848 1.3190 1.3727 1.4261 1.5388 k = 0.5000 0.5000 0.1000 ( 9312 PWs) bands (ev): -10.5677 -10.5677 -10.2213 -10.2211 -10.1834 -10.1829 -9.9593 -9.9589 -7.3730 -7.3658 -7.3197 -7.3177 -6.7973 -6.7900 -6.5641 -6.5570 -6.1568 -6.1477 -4.4970 -4.4967 -1.1668 -1.1275 -0.9650 -0.9459 -0.7251 -0.5973 -0.4555 -0.4456 -0.2382 -0.1397 0.2010 0.2547 0.3688 0.4205 0.8447 0.9010 1.3236 1.3744 1.3874 1.4917 k = 0.5000 0.5000 0.1200 ( 9340 PWs) bands (ev): -10.5633 -10.5632 -10.2241 -10.2238 -10.2017 -10.2013 -9.9339 -9.9335 -7.3945 -7.3866 -7.3291 -7.3267 -6.8598 -6.8529 -6.5249 -6.5173 -6.0957 -6.0865 -4.5186 -4.5183 -1.1555 -1.0949 -0.9836 -0.9728 -0.6967 -0.5671 -0.4713 -0.4499 -0.2060 -0.1010 0.1896 0.2512 0.3556 0.4156 0.8540 0.9178 1.3192 1.3302 1.3947 1.4497 k = 0.5000 0.5000 0.1400 ( 9340 PWs) bands (ev): -10.5580 -10.5579 -10.2273 -10.2270 -10.2192 -10.2188 -9.9082 -9.9079 -7.4169 -7.4083 -7.3398 -7.3370 -6.9213 -6.9148 -6.4815 -6.4734 -6.0359 -6.0267 -4.5438 -4.5434 -1.1516 -1.0572 -1.0208 -0.9680 -0.6675 -0.5374 -0.4832 -0.4511 -0.1737 -0.0628 0.1780 0.2466 0.3416 0.4093 0.8649 0.9346 1.2610 1.3387 1.3640 1.4432 k = 0.5000 0.5000 0.1600 ( 9324 PWs) bands (ev): -10.5520 -10.5519 -10.2359 -10.2354 -10.2310 -10.2307 -9.8824 -9.8821 -7.4393 -7.4303 -7.3517 -7.3486 -6.9816 -6.9753 -6.4345 -6.4261 -5.9776 -5.9684 -4.5725 -4.5719 -1.1575 -1.0573 -1.0147 -0.9482 -0.6374 -0.5080 -0.4911 -0.4494 -0.1417 -0.0257 0.1667 0.2413 0.3273 0.4016 0.8768 0.9505 1.2002 1.3088 1.3485 1.4591 k = 0.5000 0.5000 0.1800 ( 9332 PWs) bands (ev): -10.5453 -10.5452 -10.2516 -10.2511 -10.2353 -10.2350 -9.8565 -9.8563 -7.4614 -7.4521 -7.3648 -7.3613 -7.0404 -7.0345 -6.3846 -6.3760 -5.9211 -5.9120 -4.6045 -4.6037 -1.1716 -1.0929 -0.9677 -0.9152 -0.6063 -0.4951 -0.4788 -0.4448 -0.1107 0.0100 0.1557 0.2354 0.3126 0.3928 0.8890 0.9643 1.1376 1.2477 1.3593 1.4790 k = 0.5000 0.5000 0.2000 ( 9364 PWs) bands (ev): -10.5378 -10.5378 -10.2664 -10.2660 -10.2402 -10.2399 -9.8308 -9.8305 -7.4826 -7.4731 -7.3790 -7.3751 -7.0976 -7.0920 -6.3322 -6.3234 -5.8666 -5.8576 -4.6396 -4.6386 -1.1906 -1.1273 -0.9166 -0.8723 -0.5742 -0.4951 -0.4499 -0.4374 -0.0812 0.0437 0.1453 0.2293 0.2978 0.3831 0.9007 0.9739 1.0749 1.1836 1.3706 1.4998 k = 0.5000 0.5000 0.2200 ( 9372 PWs) bands (ev): -10.5298 -10.5297 -10.2803 -10.2799 -10.2456 -10.2452 -9.8052 -9.8050 -7.5027 -7.4930 -7.3939 -7.3896 -7.1528 -7.1476 -6.2777 -6.2689 -5.8142 -5.8055 -4.6776 -4.6764 -1.2120 -1.1604 -0.8619 -0.8220 -0.5408 -0.4911 -0.4273 -0.4212 -0.0535 0.0749 0.1356 0.2233 0.2831 0.3728 0.9108 0.9704 1.0203 1.1177 1.3820 1.5209 k = 0.5000 0.5000 0.2400 ( 9356 PWs) bands (ev): -10.5211 -10.5210 -10.2933 -10.2929 -10.2515 -10.2512 -9.7801 -9.7799 -7.5213 -7.5115 -7.4094 -7.4047 -7.2059 -7.2010 -6.2214 -6.2126 -5.7643 -5.7558 -4.7184 -4.7170 -1.2345 -1.1920 -0.8042 -0.7661 -0.5061 -0.4831 -0.4146 -0.3928 -0.0280 0.1034 0.1268 0.2175 0.2686 0.3621 0.9183 0.9259 1.0008 1.0505 1.3931 1.5418 k = 0.5000 0.5000 0.2600 ( 9364 PWs) bands (ev): -10.5118 -10.5118 -10.3053 -10.3049 -10.2581 -10.2577 -9.7555 -9.7554 -7.5384 -7.5285 -7.4254 -7.4204 -7.2566 -7.2520 -6.1637 -6.1549 -5.7169 -5.7087 -4.7618 -4.7601 -1.2571 -1.2218 -0.7441 -0.7058 -0.4710 -0.4695 -0.3995 -0.3648 -0.0051 0.1189 0.1287 0.2122 0.2545 0.3512 0.8624 0.9220 0.9827 0.9935 1.4035 1.5620 k = 0.5000 0.5000 0.2800 ( 9368 PWs) bands (ev): -10.5020 -10.5020 -10.3164 -10.3160 -10.2651 -10.2648 -9.7317 -9.7316 -7.5536 -7.5437 -7.4417 -7.4363 -7.3047 -7.3004 -6.1047 -6.0960 -5.6724 -5.6646 -4.8076 -4.8055 -1.2791 -1.2498 -0.6826 -0.6425 -0.4542 -0.4307 -0.3822 -0.3375 0.0151 0.1121 0.1505 0.2075 0.2409 0.3403 0.7963 0.9147 0.9204 0.9809 1.4129 1.5813 k = 0.5000 0.5000 0.3000 ( 9368 PWs) bands (ev): -10.4918 -10.4917 -10.3265 -10.3262 -10.2728 -10.2724 -9.7089 -9.7088 -7.5670 -7.5571 -7.4582 -7.4523 -7.3499 -7.3459 -6.0447 -6.0361 -5.6308 -5.6235 -4.8556 -4.8532 -1.3001 -1.2758 -0.6210 -0.5781 -0.4317 -0.3888 -0.3629 -0.3112 0.0325 0.1065 0.1685 0.2035 0.2280 0.3296 0.7302 0.8471 0.9119 0.9597 1.4209 1.5994 k = 0.5000 0.5000 0.3200 ( 9352 PWs) bands (ev): -10.4810 -10.4810 -10.3357 -10.3354 -10.2810 -10.2806 -9.6872 -9.6871 -7.5783 -7.5685 -7.4746 -7.4683 -7.3919 -7.3881 -5.9838 -5.9754 -5.5925 -5.5857 -4.9056 -4.9030 -1.3198 -1.2997 -0.5609 -0.5160 -0.4006 -0.3428 -0.3419 -0.2863 0.0474 0.1022 0.1826 0.2001 0.2158 0.3192 0.6653 0.7803 0.8949 0.9285 1.4276 1.5849 k = 0.5000 0.5000 0.3400 ( 9352 PWs) bands (ev): -10.4700 -10.4699 -10.3439 -10.3437 -10.2897 -10.2894 -9.6669 -9.6668 -7.5876 -7.5779 -7.4909 -7.4841 -7.4305 -7.4269 -5.9222 -5.9140 -5.5577 -5.5514 -4.9576 -4.9546 -1.3380 -1.3214 -0.5041 -0.4620 -0.3560 -0.3197 -0.2916 -0.2632 0.0600 0.0994 0.1928 0.1975 0.2045 0.3094 0.6021 0.7150 0.8681 0.8871 1.4328 1.5490 k = 0.5000 0.5000 0.3600 ( 9352 PWs) bands (ev): -10.4586 -10.4585 -10.3512 -10.3509 -10.2989 -10.2986 -9.6483 -9.6482 -7.5949 -7.5852 -7.5068 -7.4994 -7.4654 -7.4619 -5.8601 -5.8521 -5.5263 -5.5207 -5.0113 -5.0079 -1.3544 -1.3408 -0.4521 -0.4192 -0.2970 -0.2955 -0.2428 -0.2342 0.0709 0.0981 0.1942 0.1955 0.1990 0.3004 0.5416 0.6516 0.8308 0.8362 1.4367 1.5178 k = 0.5000 0.5000 0.3800 ( 9352 PWs) bands (ev): -10.4469 -10.4469 -10.3575 -10.3573 -10.3086 -10.3083 -9.6315 -9.6315 -7.6001 -7.5905 -7.5223 -7.5141 -7.4962 -7.4926 -5.7976 -5.7899 -5.4988 -5.4939 -5.0665 -5.0628 -1.3688 -1.3579 -0.4057 -0.3837 -0.2746 -0.2256 -0.2240 -0.1711 0.0807 0.0988 0.1852 0.1941 0.2016 0.2925 0.4845 0.5908 0.7769 0.7833 1.4395 1.4931 k = 0.5000 0.5000 0.4000 ( 9336 PWs) bands (ev): -10.4350 -10.4350 -10.3628 -10.3626 -10.3188 -10.3185 -9.6168 -9.6168 -7.6033 -7.5938 -7.5376 -7.5281 -7.5228 -7.5186 -5.7349 -5.7274 -5.4751 -5.4710 -5.1231 -5.1190 -1.3811 -1.3725 -0.3647 -0.3515 -0.2537 -0.2126 -0.1468 -0.1034 0.0901 0.1016 0.1775 0.1931 0.2007 0.2865 0.4318 0.5336 0.7108 0.7267 1.4413 1.4748 k = 0.5000 0.5000 0.4200 ( 9352 PWs) bands (ev): -10.4231 -10.4230 -10.3671 -10.3670 -10.3294 -10.3291 -9.6045 -9.6045 -7.6045 -7.5950 -7.5528 -7.5448 -7.5411 -7.5392 -5.6721 -5.6649 -5.4555 -5.4522 -5.1810 -5.1766 -1.3913 -1.3847 -0.3286 -0.3210 -0.2359 -0.2045 -0.0669 -0.0338 0.0999 0.1067 0.1716 0.1923 0.1969 0.2836 0.3846 0.4811 0.6397 0.6627 1.4423 1.4622 k = 0.5000 0.5000 0.4400 ( 9380 PWs) bands (ev): -10.4110 -10.4109 -10.3705 -10.3704 -10.3403 -10.3401 -9.5947 -9.5946 -7.6038 -7.5943 -7.5673 -7.5620 -7.5547 -7.5531 -5.6093 -5.6023 -5.4400 -5.4376 -5.2399 -5.2352 -1.3991 -1.3943 -0.2969 -0.2922 -0.2230 -0.2018 0.0129 0.0338 0.1103 0.1142 0.1678 0.1906 0.1914 0.2862 0.3440 0.4351 0.5658 0.5936 1.4429 1.4539 k = 0.5000 0.5000 0.4600 ( 9372 PWs) bands (ev): -10.3989 -10.3988 -10.3729 -10.3729 -10.3516 -10.3514 -9.5875 -9.5875 -7.6014 -7.5917 -7.5793 -7.5741 -7.5667 -7.5638 -5.5467 -5.5400 -5.4287 -5.4272 -5.2998 -5.2948 -1.4046 -1.4014 -0.2694 -0.2660 -0.2166 -0.2048 0.0877 0.0923 0.1213 0.1235 0.1686 0.1832 0.1899 0.2996 0.3103 0.3989 0.4925 0.5218 1.4432 1.4488 k = 0.5000 0.5000 0.4800 ( 9348 PWs) bands (ev): -10.3868 -10.3867 -10.3744 -10.3743 -10.3631 -10.3630 -9.5832 -9.5832 -7.5977 -7.5877 -7.5872 -7.5806 -7.5757 -7.5731 -5.4844 -5.4779 -5.4216 -5.4212 -5.3604 -5.3551 -1.4076 -1.4060 -0.2461 -0.2438 -0.2180 -0.2134 0.1302 0.1320 0.1328 0.1343 0.1782 0.1869 0.1926 0.2806 0.3316 0.3782 0.4267 0.4504 1.4436 1.4459 k = 0.5000 0.5000 0.5000 ( 9328 PWs) bands (ev): -10.3750 -10.3750 -10.3748 -10.3748 -10.3748 -10.3748 -9.5817 -9.5817 -7.5932 -7.5932 -7.5809 -7.5809 -7.5809 -7.5809 -5.4251 -5.4251 -5.4162 -5.4162 -5.4162 -5.4162 -1.4080 -1.4080 -0.2273 -0.2273 -0.2273 -0.2273 0.1391 0.1391 0.1391 0.1391 0.1814 0.1814 0.2429 0.2429 0.3843 0.3843 0.3843 0.3843 1.4443 1.4443 Writing output data file AsH3.save init_run : 0.46s CPU 0.32s WALL ( 1 calls) electrons : 247.16s CPU 190.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.21s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 247.15s CPU 190.60s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.24s WALL ( 194 calls) cegterg : 206.55s CPU 167.36s WALL ( 197 calls) Called by sum_band: Called by *egterg: h_psi : 156.09s CPU 109.53s WALL ( 3558 calls) s_psi : 1.25s CPU 0.92s WALL ( 3558 calls) g_psi : 0.14s CPU 0.12s WALL ( 3167 calls) cdiaghg : 69.02s CPU 62.28s WALL ( 3361 calls) cegterg:over : 7.15s CPU 6.16s WALL ( 3167 calls) cegterg:upda : 4.54s CPU 3.77s WALL ( 3167 calls) cegterg:last : 1.98s CPU 2.00s WALL ( 622 calls) cdiaghg:chol : 2.33s CPU 2.09s WALL ( 3361 calls) cdiaghg:inve : 1.16s CPU 1.00s WALL ( 3361 calls) cdiaghg:para : 4.52s CPU 4.32s WALL ( 6722 calls) Called by h_psi: h_psi:vloc : 151.41s CPU 106.01s WALL ( 3558 calls) h_psi:vnl : 4.57s CPU 3.40s WALL ( 3558 calls) add_vuspsi : 1.66s CPU 1.21s WALL ( 3558 calls) General routines calbec : 2.90s CPU 2.17s WALL ( 3558 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 148.83s CPU 104.08s WALL ( 345516 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.26s CPU 0.42s WALL ( 388 calls) Parallel routines fft_scatter : 104.15s CPU 77.30s WALL ( 345539 calls) PWSCF : 4m37.97s CPU 3m59.05s WALL This run was terminated on: 17:21:46 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=