Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:17:10 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: ./PH3.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 34 28 8 1308 987 148 Max 35 29 9 1315 1001 153 Sum 2509 2085 593 94533 71591 10827 bravais-lattice index = 14 lattice parameter (alat) = 11.9242 a.u. unit-cell volume = 1695.4484 (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)= 11.924171 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 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= 197 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 2) = ( 0.0000000 0.0200000 -0.0000000), wk = 0.0050761 k( 3) = ( 0.0000000 0.0400000 -0.0000000), wk = 0.0050761 k( 4) = ( 0.0000000 0.0600000 -0.0000000), wk = 0.0050761 k( 5) = ( 0.0000000 0.0800000 -0.0000000), wk = 0.0050761 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0050761 k( 7) = ( 0.0000000 0.1200000 -0.0000000), wk = 0.0050761 k( 8) = ( 0.0000000 0.1400000 -0.0000000), wk = 0.0050761 k( 9) = ( 0.0000000 0.1600000 -0.0000000), wk = 0.0050761 k( 10) = ( 0.0000000 0.1800000 -0.0000000), wk = 0.0050761 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0050761 k( 12) = ( 0.0000000 0.2200000 -0.0000000), wk = 0.0050761 k( 13) = ( 0.0000000 0.2400000 -0.0000000), wk = 0.0050761 k( 14) = ( 0.0000000 0.2600000 -0.0000000), wk = 0.0050761 k( 15) = ( 0.0000000 0.2800000 -0.0000000), wk = 0.0050761 k( 16) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0050761 k( 17) = ( 0.0000000 0.3200000 -0.0000000), wk = 0.0050761 k( 18) = ( 0.0000000 0.3400000 -0.0000000), wk = 0.0050761 k( 19) = ( 0.0000000 0.3600000 -0.0000000), wk = 0.0050761 k( 20) = ( 0.0000000 0.3800000 -0.0000000), wk = 0.0050761 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0050761 k( 22) = ( 0.0000000 0.4200000 -0.0000000), wk = 0.0050761 k( 23) = ( 0.0000000 0.4400000 -0.0000000), wk = 0.0050761 k( 24) = ( 0.0000000 0.4600000 -0.0000000), wk = 0.0050761 k( 25) = ( 0.0000000 0.4800000 -0.0000000), wk = 0.0050761 k( 26) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 28) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0050761 k( 29) = ( 0.0400000 0.5000000 -0.0000000), wk = 0.0050761 k( 30) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0050761 k( 31) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0050761 k( 32) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0050761 k( 33) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0050761 k( 34) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0050761 k( 35) = ( 0.1600000 0.5000000 -0.0000000), wk = 0.0050761 k( 36) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0050761 k( 37) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0050761 k( 38) = ( 0.2200000 0.5000000 -0.0000000), wk = 0.0050761 k( 39) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0050761 k( 40) = ( 0.2600000 0.5000000 -0.0000000), wk = 0.0050761 k( 41) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0050761 k( 42) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0050761 k( 43) = ( 0.3200000 0.5000000 -0.0000000), wk = 0.0050761 k( 44) = ( 0.3400000 0.5000000 -0.0000000), wk = 0.0050761 k( 45) = ( 0.3600000 0.5000000 -0.0000000), wk = 0.0050761 k( 46) = ( 0.3800000 0.5000000 -0.0000000), wk = 0.0050761 k( 47) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0050761 k( 48) = ( 0.4200000 0.5000000 -0.0000000), wk = 0.0050761 k( 49) = ( 0.4400000 0.5000000 -0.0000000), wk = 0.0050761 k( 50) = ( 0.4600000 0.5000000 -0.0000000), wk = 0.0050761 k( 51) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0050761 k( 52) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 53) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 54) = ( 0.4861111 0.4861111 -0.0000000), wk = 0.0050761 k( 55) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0050761 k( 56) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0050761 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0050761 k( 58) = ( 0.4305556 0.4305556 -0.0000000), wk = 0.0050761 k( 59) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0050761 k( 60) = ( 0.4027778 0.4027778 -0.0000000), wk = 0.0050761 k( 61) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0050761 k( 62) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0050761 k( 63) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0050761 k( 64) = ( 0.3472222 0.3472222 -0.0000000), wk = 0.0050761 k( 65) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0050761 k( 66) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0050761 k( 67) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0050761 k( 68) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0050761 k( 69) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0050761 k( 70) = ( 0.2638889 0.2638889 -0.0000000), wk = 0.0050761 k( 71) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0050761 k( 72) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0050761 k( 73) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0050761 k( 74) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0050761 k( 75) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0050761 k( 76) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0050761 k( 77) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0050761 k( 78) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0050761 k( 79) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0050761 k( 80) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0050761 k( 81) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0050761 k( 82) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0050761 k( 83) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0050761 k( 84) = ( 0.0694444 0.0694444 -0.0000000), wk = 0.0050761 k( 85) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0050761 k( 86) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0050761 k( 87) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0050761 k( 88) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0050761 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 90) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 91) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0050761 k( 92) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0050761 k( 93) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0050761 k( 94) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0050761 k( 95) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0050761 k( 96) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0050761 k( 97) = ( 0.0795455 0.0795454 0.0795454), wk = 0.0050761 k( 98) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0050761 k( 99) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0050761 k( 100) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0050761 k( 101) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0050761 k( 102) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0050761 k( 103) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0050761 k( 104) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0050761 k( 105) = ( 0.1704546 0.1704545 0.1704545), wk = 0.0050761 k( 106) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0050761 k( 107) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0050761 k( 108) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0050761 k( 109) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0050761 k( 110) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0050761 k( 111) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0050761 k( 112) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0050761 k( 113) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0050761 k( 114) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0050761 k( 115) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0050761 k( 116) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0050761 k( 117) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0050761 k( 118) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0050761 k( 119) = ( 0.3295455 0.3295454 0.3295454), wk = 0.0050761 k( 120) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0050761 k( 121) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0050761 k( 122) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0050761 k( 123) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0050761 k( 124) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0050761 k( 125) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0050761 k( 126) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0050761 k( 127) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0050761 k( 128) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0050761 k( 129) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0050761 k( 130) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0050761 k( 131) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0050761 k( 132) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0050761 k( 133) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0050761 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 135) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 136) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0050761 k( 137) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0050761 k( 138) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0050761 k( 139) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0050761 k( 140) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0050761 k( 141) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0050761 k( 142) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0050761 k( 143) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0050761 k( 144) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0050761 k( 145) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0050761 k( 146) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0050761 k( 147) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0050761 k( 148) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0050761 k( 149) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0050761 k( 150) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0050761 k( 151) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0050761 k( 152) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0050761 k( 153) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0050761 k( 154) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0050761 k( 155) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0050761 k( 156) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0050761 k( 157) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0050761 k( 158) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0050761 k( 159) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0050761 k( 160) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0050761 k( 161) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0050761 k( 162) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0050761 k( 163) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0050761 k( 164) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0050761 k( 165) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0050761 k( 166) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0050761 k( 167) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0050761 k( 168) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0050761 k( 169) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0050761 k( 170) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0050761 k( 171) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 172) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 173) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0050761 k( 174) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0050761 k( 175) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0050761 k( 176) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0050761 k( 177) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0050761 k( 178) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0050761 k( 179) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0050761 k( 180) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0050761 k( 181) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0050761 k( 182) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0050761 k( 183) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0050761 k( 184) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0050761 k( 185) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0050761 k( 186) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0050761 k( 187) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0050761 k( 188) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0050761 k( 189) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0050761 k( 190) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0050761 k( 191) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0050761 k( 192) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0050761 k( 193) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0050761 k( 194) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0050761 k( 195) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0050761 k( 196) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0050761 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 2) = ( 0.0000000 0.0200000 0.0000000), wk = 0.0050761 k( 3) = ( 0.0000000 0.0400000 0.0000000), wk = 0.0050761 k( 4) = ( 0.0000000 0.0600000 0.0000000), wk = 0.0050761 k( 5) = ( 0.0000000 0.0800000 0.0000000), wk = 0.0050761 k( 6) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0050761 k( 7) = ( 0.0000000 0.1200000 0.0000000), wk = 0.0050761 k( 8) = ( 0.0000000 0.1400000 0.0000000), wk = 0.0050761 k( 9) = ( 0.0000000 0.1600000 0.0000000), wk = 0.0050761 k( 10) = ( 0.0000000 0.1800000 0.0000000), wk = 0.0050761 k( 11) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0050761 k( 12) = ( 0.0000000 0.2200000 0.0000000), wk = 0.0050761 k( 13) = ( 0.0000000 0.2400000 0.0000000), wk = 0.0050761 k( 14) = ( 0.0000000 0.2600000 0.0000000), wk = 0.0050761 k( 15) = ( 0.0000000 0.2800000 0.0000000), wk = 0.0050761 k( 16) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0050761 k( 17) = ( 0.0000000 0.3200000 0.0000000), wk = 0.0050761 k( 18) = ( 0.0000000 0.3400000 0.0000000), wk = 0.0050761 k( 19) = ( 0.0000000 0.3600000 0.0000000), wk = 0.0050761 k( 20) = ( 0.0000000 0.3800000 0.0000000), wk = 0.0050761 k( 21) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0050761 k( 22) = ( 0.0000000 0.4200000 0.0000000), wk = 0.0050761 k( 23) = ( 0.0000000 0.4400000 0.0000000), wk = 0.0050761 k( 24) = ( 0.0000000 0.4600000 0.0000000), wk = 0.0050761 k( 25) = ( 0.0000000 0.4800000 0.0000000), wk = 0.0050761 k( 26) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050761 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050761 k( 28) = ( 0.0200000 0.5000000 0.0000000), wk = 0.0050761 k( 29) = ( 0.0400000 0.5000000 0.0000000), wk = 0.0050761 k( 30) = ( 0.0600000 0.5000000 0.0000000), wk = 0.0050761 k( 31) = ( 0.0800000 0.5000000 0.0000000), wk = 0.0050761 k( 32) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0050761 k( 33) = ( 0.1200000 0.5000000 0.0000000), wk = 0.0050761 k( 34) = ( 0.1400000 0.5000000 0.0000000), wk = 0.0050761 k( 35) = ( 0.1600000 0.5000000 0.0000000), wk = 0.0050761 k( 36) = ( 0.1800000 0.5000000 0.0000000), wk = 0.0050761 k( 37) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0050761 k( 38) = ( 0.2200000 0.5000000 0.0000000), wk = 0.0050761 k( 39) = ( 0.2400000 0.5000000 0.0000000), wk = 0.0050761 k( 40) = ( 0.2600000 0.5000000 0.0000000), wk = 0.0050761 k( 41) = ( 0.2800000 0.5000000 0.0000000), wk = 0.0050761 k( 42) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0050761 k( 43) = ( 0.3200000 0.5000000 0.0000000), wk = 0.0050761 k( 44) = ( 0.3400000 0.5000000 0.0000000), wk = 0.0050761 k( 45) = ( 0.3600000 0.5000000 0.0000000), wk = 0.0050761 k( 46) = ( 0.3800000 0.5000000 0.0000000), wk = 0.0050761 k( 47) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0050761 k( 48) = ( 0.4200000 0.5000000 0.0000000), wk = 0.0050761 k( 49) = ( 0.4400000 0.5000000 0.0000000), wk = 0.0050761 k( 50) = ( 0.4600000 0.5000000 0.0000000), wk = 0.0050761 k( 51) = ( 0.4800000 0.5000000 0.0000000), wk = 0.0050761 k( 52) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 53) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 54) = ( 0.4861111 0.4861111 0.0000000), wk = 0.0050761 k( 55) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0050761 k( 56) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0050761 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0050761 k( 58) = ( 0.4305556 0.4305556 0.0000000), wk = 0.0050761 k( 59) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0050761 k( 60) = ( 0.4027778 0.4027778 0.0000000), wk = 0.0050761 k( 61) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0050761 k( 62) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0050761 k( 63) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0050761 k( 64) = ( 0.3472222 0.3472222 0.0000000), wk = 0.0050761 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0050761 k( 66) = ( 0.3194444 0.3194444 0.0000000), wk = 0.0050761 k( 67) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0050761 k( 68) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0050761 k( 69) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0050761 k( 70) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0050761 k( 71) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0050761 k( 72) = ( 0.2361111 0.2361111 0.0000000), wk = 0.0050761 k( 73) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0050761 k( 74) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0050761 k( 75) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0050761 k( 76) = ( 0.1805556 0.1805556 0.0000000), wk = 0.0050761 k( 77) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0050761 k( 78) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0050761 k( 79) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0050761 k( 80) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0050761 k( 81) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0050761 k( 82) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0050761 k( 83) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0050761 k( 84) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0050761 k( 85) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0050761 k( 86) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0050761 k( 87) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0050761 k( 88) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0050761 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 90) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 91) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0050761 k( 92) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0050761 k( 93) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0050761 k( 94) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0050761 k( 95) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0050761 k( 96) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0050761 k( 97) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0050761 k( 98) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0050761 k( 99) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0050761 k( 100) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0050761 k( 101) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0050761 k( 102) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0050761 k( 103) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0050761 k( 104) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0050761 k( 105) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0050761 k( 106) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0050761 k( 107) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0050761 k( 108) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0050761 k( 109) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0050761 k( 110) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0050761 k( 111) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0050761 k( 112) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0050761 k( 113) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0050761 k( 114) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0050761 k( 115) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0050761 k( 116) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0050761 k( 117) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0050761 k( 118) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0050761 k( 119) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0050761 k( 120) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0050761 k( 121) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0050761 k( 122) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0050761 k( 123) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0050761 k( 124) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0050761 k( 125) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0050761 k( 126) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0050761 k( 127) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0050761 k( 128) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0050761 k( 129) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0050761 k( 130) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0050761 k( 131) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0050761 k( 132) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0050761 k( 133) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0050761 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 135) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 136) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0050761 k( 137) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0050761 k( 138) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0050761 k( 139) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0050761 k( 140) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0050761 k( 141) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0050761 k( 142) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0050761 k( 143) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0050761 k( 144) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0050761 k( 145) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0050761 k( 146) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0050761 k( 147) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0050761 k( 148) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0050761 k( 149) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0050761 k( 150) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0050761 k( 151) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0050761 k( 152) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0050761 k( 153) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0050761 k( 154) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0050761 k( 155) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0050761 k( 156) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0050761 k( 157) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0050761 k( 158) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0050761 k( 159) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0050761 k( 160) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0050761 k( 161) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0050761 k( 162) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0050761 k( 163) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0050761 k( 164) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0050761 k( 165) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0050761 k( 166) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0050761 k( 167) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0050761 k( 168) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0050761 k( 169) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0050761 k( 170) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0050761 k( 171) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050761 k( 172) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 173) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0050761 k( 174) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0050761 k( 175) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0050761 k( 176) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0050761 k( 177) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0050761 k( 178) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0050761 k( 179) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0050761 k( 180) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0050761 k( 181) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0050761 k( 182) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0050761 k( 183) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0050761 k( 184) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0050761 k( 185) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0050761 k( 186) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0050761 k( 187) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0050761 k( 188) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0050761 k( 189) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0050761 k( 190) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0050761 k( 191) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0050761 k( 192) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0050761 k( 193) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0050761 k( 194) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0050761 k( 195) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0050761 k( 196) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0050761 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 Dense grid: 94533 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 71591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 254, 40) NL pseudopotentials 0.31 Mb ( 127, 160) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1310) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 254, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.20 Mb ( 160, 2, 40) The potential is recalculated from file : ./PH3.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 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.7 secs Computing kpt #: 5 total cpu time spent up to now is 6.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.1 secs Computing kpt #: 7 total cpu time spent up to now is 7.8 secs Computing kpt #: 8 total cpu time spent up to now is 8.5 secs Computing kpt #: 9 total cpu time spent up to now is 9.2 secs Computing kpt #: 10 total cpu time spent up to now is 9.9 secs Computing kpt #: 11 total cpu time spent up to now is 10.6 secs Computing kpt #: 12 total cpu time spent up to now is 11.3 secs Computing kpt #: 13 total cpu time spent up to now is 11.9 secs Computing kpt #: 14 total cpu time spent up to now is 12.6 secs Computing kpt #: 15 total cpu time spent up to now is 13.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.0 secs Computing kpt #: 17 total cpu time spent up to now is 14.6 secs Computing kpt #: 18 total cpu time spent up to now is 15.3 secs Computing kpt #: 19 total cpu time spent up to now is 16.0 secs Computing kpt #: 20 total cpu time spent up to now is 16.7 secs Computing kpt #: 21 total cpu time spent up to now is 17.4 secs Computing kpt #: 22 total cpu time spent up to now is 18.1 secs Computing kpt #: 23 total cpu time spent up to now is 18.8 secs Computing kpt #: 24 total cpu time spent up to now is 19.5 secs Computing kpt #: 25 total cpu time spent up to now is 20.2 secs Computing kpt #: 26 total cpu time spent up to now is 21.0 secs Computing kpt #: 27 total cpu time spent up to now is 21.7 secs Computing kpt #: 28 total cpu time spent up to now is 22.5 secs Computing kpt #: 29 total cpu time spent up to now is 23.2 secs Computing kpt #: 30 total cpu time spent up to now is 23.9 secs Computing kpt #: 31 total cpu time spent up to now is 24.7 secs Computing kpt #: 32 total cpu time spent up to now is 25.4 secs Computing kpt #: 33 total cpu time spent up to now is 26.1 secs Computing kpt #: 34 total cpu time spent up to now is 26.9 secs Computing kpt #: 35 total cpu time spent up to now is 27.6 secs Computing kpt #: 36 total cpu time spent up to now is 28.3 secs Computing kpt #: 37 total cpu time spent up to now is 29.0 secs Computing kpt #: 38 total cpu time spent up to now is 29.7 secs Computing kpt #: 39 total cpu time spent up to now is 30.4 secs Computing kpt #: 40 total cpu time spent up to now is 31.1 secs Computing kpt #: 41 total cpu time spent up to now is 31.8 secs Computing kpt #: 42 total cpu time spent up to now is 32.5 secs Computing kpt #: 43 total cpu time spent up to now is 33.2 secs Computing kpt #: 44 total cpu time spent up to now is 33.9 secs Computing kpt #: 45 total cpu time spent up to now is 34.6 secs Computing kpt #: 46 total cpu time spent up to now is 35.4 secs Computing kpt #: 47 total cpu time spent up to now is 36.1 secs Computing kpt #: 48 total cpu time spent up to now is 36.9 secs Computing kpt #: 49 total cpu time spent up to now is 37.6 secs Computing kpt #: 50 total cpu time spent up to now is 38.3 secs Computing kpt #: 51 total cpu time spent up to now is 39.1 secs Computing kpt #: 52 total cpu time spent up to now is 39.9 secs Computing kpt #: 53 total cpu time spent up to now is 40.7 secs Computing kpt #: 54 total cpu time spent up to now is 41.4 secs Computing kpt #: 55 total cpu time spent up to now is 42.1 secs Computing kpt #: 56 total cpu time spent up to now is 42.9 secs Computing kpt #: 57 total cpu time spent up to now is 43.6 secs Computing kpt #: 58 total cpu time spent up to now is 44.3 secs Computing kpt #: 59 total cpu time spent up to now is 45.1 secs Computing kpt #: 60 total cpu time spent up to now is 45.8 secs Computing kpt #: 61 total cpu time spent up to now is 46.5 secs Computing kpt #: 62 total cpu time spent up to now is 47.2 secs Computing kpt #: 63 total cpu time spent up to now is 47.9 secs Computing kpt #: 64 total cpu time spent up to now is 48.6 secs Computing kpt #: 65 total cpu time spent up to now is 49.3 secs Computing kpt #: 66 total cpu time spent up to now is 50.0 secs Computing kpt #: 67 total cpu time spent up to now is 50.7 secs Computing kpt #: 68 total cpu time spent up to now is 51.4 secs Computing kpt #: 69 total cpu time spent up to now is 52.1 secs Computing kpt #: 70 total cpu time spent up to now is 52.8 secs Computing kpt #: 71 total cpu time spent up to now is 53.5 secs Computing kpt #: 72 total cpu time spent up to now is 54.4 secs Computing kpt #: 73 total cpu time spent up to now is 55.2 secs Computing kpt #: 74 total cpu time spent up to now is 56.0 secs Computing kpt #: 75 total cpu time spent up to now is 56.9 secs Computing kpt #: 76 total cpu time spent up to now is 57.8 secs Computing kpt #: 77 total cpu time spent up to now is 58.6 secs Computing kpt #: 78 total cpu time spent up to now is 59.4 secs Computing kpt #: 79 total cpu time spent up to now is 60.3 secs Computing kpt #: 80 total cpu time spent up to now is 61.1 secs Computing kpt #: 81 total cpu time spent up to now is 61.9 secs Computing kpt #: 82 total cpu time spent up to now is 62.7 secs Computing kpt #: 83 total cpu time spent up to now is 63.6 secs Computing kpt #: 84 total cpu time spent up to now is 64.4 secs Computing kpt #: 85 total cpu time spent up to now is 65.3 secs Computing kpt #: 86 total cpu time spent up to now is 66.1 secs Computing kpt #: 87 total cpu time spent up to now is 66.8 secs Computing kpt #: 88 total cpu time spent up to now is 67.7 secs Computing kpt #: 89 total cpu time spent up to now is 68.5 secs Computing kpt #: 90 total cpu time spent up to now is 69.2 secs Computing kpt #: 91 total cpu time spent up to now is 70.2 secs Computing kpt #: 92 total cpu time spent up to now is 70.9 secs Computing kpt #: 93 total cpu time spent up to now is 71.8 secs Computing kpt #: 94 total cpu time spent up to now is 72.6 secs Computing kpt #: 95 total cpu time spent up to now is 73.4 secs Computing kpt #: 96 total cpu time spent up to now is 74.2 secs Computing kpt #: 97 total cpu time spent up to now is 74.9 secs Computing kpt #: 98 total cpu time spent up to now is 76.3 secs Computing kpt #: 99 total cpu time spent up to now is 77.1 secs Computing kpt #: 100 total cpu time spent up to now is 77.9 secs Computing kpt #: 101 total cpu time spent up to now is 78.7 secs Computing kpt #: 102 total cpu time spent up to now is 79.3 secs Computing kpt #: 103 total cpu time spent up to now is 80.0 secs Computing kpt #: 104 total cpu time spent up to now is 80.7 secs Computing kpt #: 105 total cpu time spent up to now is 81.4 secs Computing kpt #: 106 total cpu time spent up to now is 82.1 secs Computing kpt #: 107 total cpu time spent up to now is 82.9 secs Computing kpt #: 108 total cpu time spent up to now is 83.5 secs Computing kpt #: 109 total cpu time spent up to now is 84.3 secs Computing kpt #: 110 total cpu time spent up to now is 84.9 secs Computing kpt #: 111 total cpu time spent up to now is 85.7 secs Computing kpt #: 112 total cpu time spent up to now is 86.4 secs Computing kpt #: 113 total cpu time spent up to now is 87.3 secs Computing kpt #: 114 total cpu time spent up to now is 88.0 secs Computing kpt #: 115 total cpu time spent up to now is 88.8 secs Computing kpt #: 116 total cpu time spent up to now is 89.5 secs Computing kpt #: 117 total cpu time spent up to now is 90.4 secs Computing kpt #: 118 total cpu time spent up to now is 91.3 secs Computing kpt #: 119 total cpu time spent up to now is 92.2 secs Computing kpt #: 120 total cpu time spent up to now is 93.0 secs Computing kpt #: 121 total cpu time spent up to now is 93.8 secs Computing kpt #: 122 total cpu time spent up to now is 94.6 secs Computing kpt #: 123 total cpu time spent up to now is 95.4 secs Computing kpt #: 124 total cpu time spent up to now is 96.2 secs Computing kpt #: 125 total cpu time spent up to now is 97.1 secs Computing kpt #: 126 total cpu time spent up to now is 98.1 secs Computing kpt #: 127 total cpu time spent up to now is 99.0 secs Computing kpt #: 128 total cpu time spent up to now is 100.0 secs Computing kpt #: 129 total cpu time spent up to now is 101.0 secs Computing kpt #: 130 total cpu time spent up to now is 101.8 secs Computing kpt #: 131 total cpu time spent up to now is 102.7 secs Computing kpt #: 132 total cpu time spent up to now is 103.7 secs Computing kpt #: 133 total cpu time spent up to now is 104.4 secs Computing kpt #: 134 total cpu time spent up to now is 105.1 secs Computing kpt #: 135 total cpu time spent up to now is 105.9 secs Computing kpt #: 136 total cpu time spent up to now is 106.7 secs Computing kpt #: 137 total cpu time spent up to now is 107.6 secs Computing kpt #: 138 total cpu time spent up to now is 108.5 secs Computing kpt #: 139 total cpu time spent up to now is 109.5 secs Computing kpt #: 140 total cpu time spent up to now is 110.7 secs Computing kpt #: 141 total cpu time spent up to now is 111.7 secs Computing kpt #: 142 total cpu time spent up to now is 112.7 secs Computing kpt #: 143 total cpu time spent up to now is 113.9 secs Computing kpt #: 144 total cpu time spent up to now is 115.0 secs Computing kpt #: 145 total cpu time spent up to now is 116.1 secs Computing kpt #: 146 total cpu time spent up to now is 117.3 secs Computing kpt #: 147 total cpu time spent up to now is 118.1 secs Computing kpt #: 148 total cpu time spent up to now is 118.9 secs Computing kpt #: 149 total cpu time spent up to now is 119.7 secs Computing kpt #: 150 total cpu time spent up to now is 120.5 secs Computing kpt #: 151 total cpu time spent up to now is 121.2 secs Computing kpt #: 152 total cpu time spent up to now is 122.0 secs Computing kpt #: 153 total cpu time spent up to now is 122.7 secs Computing kpt #: 154 total cpu time spent up to now is 123.5 secs Computing kpt #: 155 total cpu time spent up to now is 124.2 secs Computing kpt #: 156 total cpu time spent up to now is 125.2 secs Computing kpt #: 157 total cpu time spent up to now is 126.1 secs Computing kpt #: 158 total cpu time spent up to now is 127.0 secs Computing kpt #: 159 total cpu time spent up to now is 127.8 secs Computing kpt #: 160 total cpu time spent up to now is 128.5 secs Computing kpt #: 161 total cpu time spent up to now is 129.3 secs Computing kpt #: 162 total cpu time spent up to now is 130.0 secs Computing kpt #: 163 total cpu time spent up to now is 130.7 secs Computing kpt #: 164 total cpu time spent up to now is 131.5 secs Computing kpt #: 165 total cpu time spent up to now is 132.3 secs Computing kpt #: 166 total cpu time spent up to now is 133.0 secs Computing kpt #: 167 total cpu time spent up to now is 133.7 secs Computing kpt #: 168 total cpu time spent up to now is 134.5 secs Computing kpt #: 169 total cpu time spent up to now is 135.2 secs Computing kpt #: 170 total cpu time spent up to now is 136.0 secs Computing kpt #: 171 total cpu time spent up to now is 136.7 secs Computing kpt #: 172 total cpu time spent up to now is 137.5 secs Computing kpt #: 173 total cpu time spent up to now is 138.3 secs Computing kpt #: 174 total cpu time spent up to now is 139.0 secs Computing kpt #: 175 total cpu time spent up to now is 139.8 secs Computing kpt #: 176 total cpu time spent up to now is 140.6 secs Computing kpt #: 177 total cpu time spent up to now is 141.3 secs Computing kpt #: 178 total cpu time spent up to now is 142.1 secs Computing kpt #: 179 total cpu time spent up to now is 142.9 secs Computing kpt #: 180 total cpu time spent up to now is 143.7 secs Computing kpt #: 181 total cpu time spent up to now is 144.4 secs Computing kpt #: 182 total cpu time spent up to now is 145.1 secs Computing kpt #: 183 total cpu time spent up to now is 145.9 secs Computing kpt #: 184 total cpu time spent up to now is 146.7 secs Computing kpt #: 185 total cpu time spent up to now is 147.4 secs Computing kpt #: 186 total cpu time spent up to now is 148.3 secs Computing kpt #: 187 total cpu time spent up to now is 149.3 secs Computing kpt #: 188 total cpu time spent up to now is 150.2 secs Computing kpt #: 189 total cpu time spent up to now is 151.3 secs Computing kpt #: 190 total cpu time spent up to now is 152.4 secs Computing kpt #: 191 total cpu time spent up to now is 153.6 secs Computing kpt #: 192 total cpu time spent up to now is 154.7 secs Computing kpt #: 193 total cpu time spent up to now is 155.7 secs Computing kpt #: 194 total cpu time spent up to now is 156.4 secs Computing kpt #: 195 total cpu time spent up to now is 157.2 secs Computing kpt #: 196 total cpu time spent up to now is 157.9 secs Computing kpt #: 197 total cpu time spent up to now is 158.7 secs ethr = 3.13E-08, avg # of iterations = 21.1 total cpu time spent up to now is 158.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -10.9196 -10.9196 -9.6023 -9.6023 -9.6022 -9.6022 -9.6022 -9.6022 -8.0600 -8.0600 -8.0600 -8.0600 -6.3097 -6.3097 -6.3070 -6.3070 -6.3070 -6.3070 -4.7119 -4.7119 -1.6567 -1.6567 -0.8244 -0.8244 -0.8244 -0.8244 -0.8226 -0.8226 -0.0600 -0.0600 -0.0600 -0.0600 -0.0469 -0.0469 -0.0109 -0.0109 -0.0109 -0.0109 0.6179 0.6180 k = 0.0000 0.0200-0.0000 ( 8949 PWs) bands (ev): -10.9187 -10.9187 -9.6246 -9.6245 -9.6048 -9.6048 -9.5794 -9.5793 -8.0595 -8.0594 -8.0581 -8.0579 -6.3646 -6.3628 -6.3079 -6.3077 -6.2533 -6.2515 -4.7144 -4.7144 -1.6559 -1.6555 -0.8279 -0.8254 -0.8248 -0.8239 -0.8237 -0.8225 -0.0622 -0.0606 -0.0605 -0.0594 -0.0444 -0.0440 -0.0139 -0.0120 -0.0116 -0.0081 0.5701 0.5887 k = 0.0000 0.0400-0.0000 ( 8957 PWs) bands (ev): -10.9162 -10.9162 -9.6461 -9.6461 -9.6125 -9.6124 -9.5559 -9.5558 -8.0578 -8.0576 -8.0521 -8.0517 -6.4204 -6.4186 -6.3075 -6.3072 -6.1982 -6.1963 -4.7221 -4.7221 -1.6530 -1.6523 -0.8337 -0.8278 -0.8271 -0.8264 -0.8260 -0.8227 -0.0671 -0.0637 -0.0625 -0.0613 -0.0383 -0.0338 -0.0170 -0.0146 -0.0141 -0.0026 0.5210 0.5388 k = 0.0000 0.0600-0.0000 ( 8949 PWs) bands (ev): -10.9120 -10.9120 -9.6670 -9.6669 -9.6250 -9.6249 -9.5319 -9.5318 -8.0549 -8.0547 -8.0422 -8.0417 -6.4760 -6.4743 -6.3067 -6.3062 -6.1436 -6.1416 -4.7347 -4.7347 -1.6482 -1.6471 -0.8418 -0.8321 -0.8321 -0.8316 -0.8279 -0.8238 -0.0744 -0.0694 -0.0670 -0.0659 -0.0345 -0.0286 -0.0188 -0.0183 -0.0073 0.0122 0.4759 0.4933 k = 0.0000 0.0800-0.0000 ( 8941 PWs) bands (ev): -10.9061 -10.9061 -9.6871 -9.6870 -9.6421 -9.6420 -9.5074 -9.5073 -8.0509 -8.0506 -8.0290 -8.0283 -6.5314 -6.5298 -6.3053 -6.3047 -6.0897 -6.0877 -4.7522 -4.7522 -1.6413 -1.6398 -0.8517 -0.8392 -0.8387 -0.8386 -0.8303 -0.8254 -0.0836 -0.0774 -0.0739 -0.0730 -0.0363 -0.0349 -0.0244 -0.0244 0.0207 0.0390 0.4356 0.4524 k = 0.0000 0.1000-0.0000 ( 8933 PWs) bands (ev): -10.8985 -10.8985 -9.7064 -9.7063 -9.6634 -9.6633 -9.4824 -9.4824 -8.0458 -8.0454 -8.0127 -8.0119 -6.5863 -6.5848 -6.3033 -6.3026 -6.0366 -6.0345 -4.7745 -4.7744 -1.6325 -1.6307 -0.8632 -0.8484 -0.8475 -0.8474 -0.8328 -0.8273 -0.0946 -0.0873 -0.0831 -0.0823 -0.0435 -0.0418 -0.0321 -0.0313 0.0573 0.0753 0.4005 0.4166 k = 0.0000 0.1200-0.0000 ( 8929 PWs) bands (ev): -10.8893 -10.8893 -9.7248 -9.7247 -9.6885 -9.6884 -9.4572 -9.4572 -8.0395 -8.0391 -7.9940 -7.9930 -6.6407 -6.6392 -6.3004 -6.2995 -5.9845 -5.9824 -4.8012 -4.8012 -1.6219 -1.6196 -0.8760 -0.8596 -0.8589 -0.8573 -0.8354 -0.8294 -0.1068 -0.0986 -0.0943 -0.0938 -0.0532 -0.0495 -0.0412 -0.0394 0.1007 0.1190 0.3709 0.3858 k = 0.0000 0.1400-0.0000 ( 8938 PWs) bands (ev): -10.8784 -10.8784 -9.7425 -9.7424 -9.7170 -9.7169 -9.4318 -9.4317 -8.0322 -8.0317 -7.9736 -7.9724 -6.6942 -6.6928 -6.2964 -6.2953 -5.9336 -5.9315 -4.8323 -4.8322 -1.6094 -1.6068 -0.8902 -0.8730 -0.8726 -0.8679 -0.8379 -0.8314 -0.1199 -0.1111 -0.1075 -0.1074 -0.0637 -0.0583 -0.0514 -0.0485 0.1500 0.1687 0.3466 0.3602 k = 0.0000 0.1600-0.0000 ( 8934 PWs) bands (ev): -10.8659 -10.8659 -9.7592 -9.7591 -9.7485 -9.7484 -9.4062 -9.4061 -8.0240 -8.0234 -7.9519 -7.9506 -6.7468 -6.7455 -6.2909 -6.2897 -5.8840 -5.8819 -4.8674 -4.8673 -1.5952 -1.5921 -0.9061 -0.8898 -0.8866 -0.8791 -0.8401 -0.8332 -0.1337 -0.1244 -0.1229 -0.1224 -0.0747 -0.0679 -0.0622 -0.0586 0.2044 0.2237 0.3273 0.3395 k = 0.0000 0.1800-0.0000 ( 8930 PWs) bands (ev): -10.8517 -10.8517 -9.7825 -9.7824 -9.7751 -9.7750 -9.3806 -9.3806 -8.0147 -8.0141 -7.9296 -7.9281 -6.7983 -6.7970 -6.2838 -6.2825 -5.8359 -5.8338 -4.9062 -4.9061 -1.5794 -1.5759 -0.9241 -0.9090 -0.9010 -0.8907 -0.8419 -0.8349 -0.1478 -0.1398 -0.1387 -0.1383 -0.0862 -0.0778 -0.0733 -0.0695 0.2632 0.2829 0.3127 0.3234 k = 0.0000 0.2000-0.0000 ( 8934 PWs) bands (ev): -10.8359 -10.8359 -9.8185 -9.8184 -9.7900 -9.7900 -9.3551 -9.3551 -8.0045 -8.0038 -7.9073 -7.9057 -6.8484 -6.8472 -6.2747 -6.2732 -5.7895 -5.7875 -4.9485 -4.9483 -1.5620 -1.5580 -0.9445 -0.9304 -0.9150 -0.9025 -0.8434 -0.8361 -0.1620 -0.1579 -0.1562 -0.1524 -0.0980 -0.0875 -0.0842 -0.0811 0.3023 0.3113 0.3258 0.3460 k = 0.0000 0.2200-0.0000 ( 8918 PWs) bands (ev): -10.8185 -10.8185 -9.8563 -9.8562 -9.8041 -9.8040 -9.3299 -9.3299 -7.9935 -7.9927 -7.8855 -7.8838 -6.8970 -6.8959 -6.2632 -6.2617 -5.7449 -5.7430 -4.9938 -4.9935 -1.5431 -1.5386 -0.9671 -0.9537 -0.9286 -0.9146 -0.8444 -0.8370 -0.1766 -0.1763 -0.1744 -0.1667 -0.1100 -0.0969 -0.0947 -0.0933 0.2954 0.3031 0.3914 0.4120 k = 0.0000 0.2400-0.0000 ( 8902 PWs) bands (ev): -10.7995 -10.7995 -9.8955 -9.8954 -9.8172 -9.8172 -9.3051 -9.3051 -7.9816 -7.9808 -7.8649 -7.8631 -6.9438 -6.9428 -6.2492 -6.2475 -5.7024 -5.7005 -5.0420 -5.0416 -1.5229 -1.5179 -0.9911 -0.9783 -0.9421 -0.9270 -0.8450 -0.8375 -0.1956 -0.1929 -0.1904 -0.1809 -0.1223 -0.1058 -0.1058 -0.1045 0.2915 0.2980 0.4595 0.4805 k = 0.0000 0.2600-0.0000 ( 8906 PWs) bands (ev): -10.7790 -10.7790 -9.9357 -9.9356 -9.8294 -9.8294 -9.2808 -9.2808 -7.9691 -7.9682 -7.8459 -7.8440 -6.9886 -6.9877 -6.2322 -6.2304 -5.6621 -5.6602 -5.0926 -5.0922 -1.5015 -1.4959 -1.0160 -1.0038 -0.9557 -0.9399 -0.8450 -0.8377 -0.2144 -0.2114 -0.2043 -0.1950 -0.1345 -0.1185 -0.1141 -0.1135 0.2901 0.2955 0.5294 0.5507 k = 0.0000 0.2800-0.0000 ( 8914 PWs) bands (ev): -10.7570 -10.7570 -9.9767 -9.9766 -9.8407 -9.8406 -9.2574 -9.2573 -7.9560 -7.9549 -7.8288 -7.8268 -7.0313 -7.0304 -6.2121 -6.2102 -5.6242 -5.6224 -5.1454 -5.1449 -1.4789 -1.4727 -1.0413 -1.0295 -0.9697 -0.9534 -0.8446 -0.8374 -0.2326 -0.2294 -0.2179 -0.2089 -0.1466 -0.1313 -0.1218 -0.1218 0.2907 0.2952 0.6005 0.6222 k = 0.0000 0.3000-0.0000 ( 8902 PWs) bands (ev): -10.7334 -10.7334 -10.0182 -10.0181 -9.8509 -9.8509 -9.2348 -9.2348 -7.9423 -7.9412 -7.8141 -7.8120 -7.0714 -7.0706 -6.1886 -6.1867 -5.5888 -5.5871 -5.2000 -5.1993 -1.4552 -1.4484 -1.0663 -1.0551 -0.9841 -0.9677 -0.8438 -0.8369 -0.2498 -0.2466 -0.2310 -0.2225 -0.1583 -0.1439 -0.1292 -0.1288 0.2928 0.2967 0.6722 0.6943 k = 0.0000 0.3200-0.0000 ( 8922 PWs) bands (ev): -10.7083 -10.7083 -10.0600 -10.0599 -9.8603 -9.8602 -9.2135 -9.2135 -7.9282 -7.9270 -7.8020 -7.7998 -7.1089 -7.1081 -6.1618 -6.1598 -5.5562 -5.5546 -5.2560 -5.2553 -1.4307 -1.4232 -1.0905 -1.0798 -0.9994 -0.9830 -0.8427 -0.8360 -0.2656 -0.2625 -0.2437 -0.2357 -0.1697 -0.1562 -0.1358 -0.1351 0.2961 0.2993 0.7438 0.7663 k = 0.0000 0.3400-0.0000 ( 8942 PWs) bands (ev): -10.6818 -10.6818 -10.1019 -10.1019 -9.8686 -9.8686 -9.1935 -9.1935 -7.9139 -7.9126 -7.7925 -7.7903 -7.1433 -7.1427 -6.1314 -6.1294 -5.5264 -5.5250 -5.3133 -5.3125 -1.4055 -1.3972 -1.1135 -1.1033 -1.0156 -0.9994 -0.8412 -0.8350 -0.2798 -0.2769 -0.2559 -0.2483 -0.1804 -0.1680 -0.1417 -0.1409 0.3002 0.3028 0.8146 0.8375 k = 0.0000 0.3600-0.0000 ( 8922 PWs) bands (ev): -10.6539 -10.6539 -10.1438 -10.1437 -9.8760 -9.8760 -9.1752 -9.1752 -7.8993 -7.8980 -7.7857 -7.7836 -7.1745 -7.1739 -6.0974 -6.0955 -5.4997 -5.4984 -5.3714 -5.3705 -1.3796 -1.3705 -1.1348 -1.1251 -1.0328 -1.0171 -0.8396 -0.8339 -0.2922 -0.2895 -0.2673 -0.2604 -0.1902 -0.1791 -0.1468 -0.1459 0.3047 0.3069 0.8839 0.9073 k = 0.0000 0.3800-0.0000 ( 8906 PWs) bands (ev): -10.6246 -10.6246 -10.1853 -10.1853 -9.8824 -9.8824 -9.1587 -9.1587 -7.8848 -7.8834 -7.7817 -7.7796 -7.2022 -7.2017 -6.0601 -6.0581 -5.4762 -5.4751 -5.4300 -5.4290 -1.3533 -1.3433 -1.1541 -1.1447 -1.0513 -1.0362 -0.8378 -0.8327 -0.3024 -0.3002 -0.2781 -0.2718 -0.1991 -0.1893 -0.1512 -0.1504 0.3092 0.3111 0.9509 0.9747 k = 0.0000 0.4000-0.0000 ( 8910 PWs) bands (ev): -10.5940 -10.5940 -10.2265 -10.2265 -9.8879 -9.8878 -9.1443 -9.1443 -7.8704 -7.8689 -7.7804 -7.7783 -7.2262 -7.2258 -6.0195 -6.0176 -5.4889 -5.4877 -5.4561 -5.4551 -1.3268 -1.3157 -1.1709 -1.1618 -1.0710 -1.0567 -0.8360 -0.8316 -0.3104 -0.3088 -0.2880 -0.2823 -0.2068 -0.1984 -0.1550 -0.1541 0.3136 0.3151 1.0148 1.0390 k = 0.0000 0.4200-0.0000 ( 8910 PWs) bands (ev): -10.5621 -10.5620 -10.2672 -10.2671 -9.8923 -9.8923 -9.1321 -9.1321 -7.8564 -7.8548 -7.7816 -7.7795 -7.2461 -7.2458 -5.9758 -5.9739 -5.5476 -5.5463 -5.4394 -5.4386 -1.3004 -1.2879 -1.1852 -1.1760 -1.0918 -1.0785 -0.8343 -0.8306 -0.3162 -0.3152 -0.2969 -0.2919 -0.2131 -0.2063 -0.1580 -0.1573 0.3176 0.3187 1.0745 1.0991 k = 0.0000 0.4400-0.0000 ( 8922 PWs) bands (ev): -10.5289 -10.5289 -10.3072 -10.3072 -9.8958 -9.8957 -9.1225 -9.1225 -7.8429 -7.8412 -7.7851 -7.7831 -7.2619 -7.2616 -5.9292 -5.9274 -5.6059 -5.6045 -5.4263 -5.4257 -1.2744 -1.2600 -1.1967 -1.1867 -1.1137 -1.1017 -0.8327 -0.8299 -0.3198 -0.3194 -0.3047 -0.3005 -0.2180 -0.2128 -0.1603 -0.1598 0.3209 0.3217 1.1291 1.1543 k = 0.0000 0.4600-0.0000 ( 8934 PWs) bands (ev): -10.4946 -10.4945 -10.3465 -10.3465 -9.8982 -9.8982 -9.1154 -9.1154 -7.8301 -7.8284 -7.7908 -7.7888 -7.2733 -7.2731 -5.8801 -5.8783 -5.6634 -5.6620 -5.4169 -5.4165 -1.2498 -1.2322 -1.2055 -1.1931 -1.1363 -1.1261 -0.8314 -0.8295 -0.3215 -0.3212 -0.3112 -0.3078 -0.2213 -0.2178 -0.1619 -0.1616 0.3234 0.3240 1.1778 1.2033 k = 0.0000 0.4800-0.0000 ( 8926 PWs) bands (ev): -10.4591 -10.4590 -10.3850 -10.3849 -9.8997 -9.8997 -9.1112 -9.1112 -7.8183 -7.8165 -7.7984 -7.7965 -7.2801 -7.2800 -5.8286 -5.8269 -5.7200 -5.7185 -5.4111 -5.4109 -1.2294 -1.2120 -1.2047 -1.1923 -1.1590 -1.1515 -0.8304 -0.8294 -0.3216 -0.3205 -0.3163 -0.3136 -0.2230 -0.2212 -0.1629 -0.1627 0.3251 0.3253 1.2195 1.2454 k = 0.0000 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4225 -10.4225 -10.4225 -10.4225 -9.9002 -9.9002 -9.1097 -9.1097 -7.8077 -7.8077 -7.8058 -7.8058 -7.2824 -7.2824 -5.7751 -5.7751 -5.7735 -5.7735 -5.4091 -5.4091 -1.2180 -1.2180 -1.1797 -1.1797 -1.1777 -1.1777 -0.8297 -0.8297 -0.3198 -0.3198 -0.3179 -0.3179 -0.2230 -0.2230 -0.1631 -0.1631 0.3257 0.3257 1.2533 1.2533 k = 0.0000 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4225 -10.4225 -10.4225 -10.4225 -9.9002 -9.9002 -9.1097 -9.1097 -7.8077 -7.8077 -7.8058 -7.8058 -7.2824 -7.2824 -5.7751 -5.7751 -5.7735 -5.7735 -5.4091 -5.4091 -1.2180 -1.2180 -1.1797 -1.1797 -1.1777 -1.1777 -0.8297 -0.8297 -0.3198 -0.3198 -0.3179 -0.3179 -0.2230 -0.2230 -0.1631 -0.1631 0.3257 0.3257 1.2533 1.2533 k = 0.0200 0.5000-0.0000 ( 8922 PWs) bands (ev): -10.4224 -10.4224 -10.4217 -10.4217 -9.9000 -9.9000 -9.1126 -9.1126 -7.8063 -7.8063 -7.8030 -7.8029 -7.2835 -7.2834 -5.7838 -5.7832 -5.7760 -5.7759 -5.3995 -5.3991 -1.2265 -1.2125 -1.1894 -1.1800 -1.1756 -1.1725 -0.8298 -0.8250 -0.3274 -0.3211 -0.3184 -0.3165 -0.2228 -0.2212 -0.1640 -0.1551 0.3264 0.3290 1.2528 1.2535 k = 0.0400 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4223 -10.4223 -10.4194 -10.4194 -9.8996 -9.8995 -9.1212 -9.1212 -7.8040 -7.8038 -7.7930 -7.7928 -7.2868 -7.2867 -5.8088 -5.8078 -5.7813 -5.7810 -5.3726 -5.3719 -1.2384 -1.2118 -1.2000 -1.1812 -1.1729 -1.1681 -0.8259 -0.8165 -0.3391 -0.3289 -0.3208 -0.3166 -0.2209 -0.2183 -0.1575 -0.1411 0.3311 0.3361 1.2516 1.2529 k = 0.0600 0.5000-0.0000 ( 8940 PWs) bands (ev): -10.4219 -10.4219 -10.4155 -10.4155 -9.8988 -9.8987 -9.1352 -9.1351 -7.8004 -7.8002 -7.7763 -7.7761 -7.2922 -7.2921 -5.8444 -5.8431 -5.7899 -5.7894 -5.3337 -5.3328 -1.2540 -1.2257 -1.2005 -1.1814 -1.1700 -1.1648 -0.8191 -0.8055 -0.3545 -0.3415 -0.3230 -0.3179 -0.2179 -0.2152 -0.1442 -0.1221 0.3395 0.3469 1.2483 1.2501 k = 0.0800 0.5000-0.0000 ( 8934 PWs) bands (ev): -10.4215 -10.4215 -10.4101 -10.4100 -9.8977 -9.8976 -9.1541 -9.1541 -7.7954 -7.7951 -7.7535 -7.7531 -7.2997 -7.2995 -5.8862 -5.8847 -5.8018 -5.8012 -5.2871 -5.2863 -1.2729 -1.2465 -1.1975 -1.1808 -1.1668 -1.1620 -0.8110 -0.7939 -0.3731 -0.3584 -0.3234 -0.3184 -0.2149 -0.2123 -0.1253 -0.0992 0.3516 0.3612 1.2419 1.2444 k = 0.1000 0.5000-0.0000 ( 8938 PWs) bands (ev): -10.4209 -10.4209 -10.4031 -10.4030 -9.8963 -9.8962 -9.1774 -9.1774 -7.7890 -7.7887 -7.7251 -7.7247 -7.3090 -7.3088 -5.9313 -5.9296 -5.8170 -5.8163 -5.2360 -5.2351 -1.2940 -1.2698 -1.1941 -1.1794 -1.1634 -1.1592 -0.8032 -0.7832 -0.3944 -0.3788 -0.3209 -0.3165 -0.2123 -0.2100 -0.1020 -0.0733 0.3669 0.3784 1.2326 1.2358 k = 0.1200 0.5000-0.0000 ( 8932 PWs) bands (ev): -10.4203 -10.4203 -10.3946 -10.3945 -9.8946 -9.8946 -9.2047 -9.2046 -7.7814 -7.7810 -7.6917 -7.6913 -7.3201 -7.3198 -5.9780 -5.9762 -5.8355 -5.8346 -5.1821 -5.1813 -1.3166 -1.2943 -1.1906 -1.1774 -1.1599 -1.1563 -0.7970 -0.7746 -0.4178 -0.4019 -0.3149 -0.3113 -0.2103 -0.2084 -0.0753 -0.0447 0.3851 0.3983 1.2210 1.2250 k = 0.1400 0.5000-0.0000 ( 8934 PWs) bands (ev): -10.4195 -10.4195 -10.3845 -10.3845 -9.8927 -9.8926 -9.2352 -9.2351 -7.7725 -7.7720 -7.6540 -7.6535 -7.3327 -7.3323 -6.0253 -6.0235 -5.8571 -5.8560 -5.1267 -5.1259 -1.3398 -1.3191 -1.1872 -1.1751 -1.1563 -1.1533 -0.7929 -0.7690 -0.4431 -0.4271 -0.3053 -0.3026 -0.2087 -0.2073 -0.0457 -0.0140 0.4060 0.4205 1.2077 1.2123 k = 0.1600 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4187 -10.4187 -10.3730 -10.3729 -9.8905 -9.8905 -9.2684 -9.2684 -7.7624 -7.7619 -7.6124 -7.6118 -7.3466 -7.3462 -6.0725 -6.0706 -5.8817 -5.8806 -5.0705 -5.0698 -1.3629 -1.3437 -1.1839 -1.1727 -1.1529 -1.1504 -0.7911 -0.7664 -0.4697 -0.4540 -0.2924 -0.2906 -0.2074 -0.2066 -0.0138 0.0183 0.4290 0.4448 1.1930 1.1983 k = 0.1800 0.5000-0.0000 ( 8934 PWs) bands (ev): -10.4178 -10.4178 -10.3599 -10.3599 -9.8882 -9.8881 -9.3038 -9.3038 -7.7512 -7.7507 -7.5676 -7.5669 -7.3616 -7.3612 -6.1192 -6.1173 -5.9093 -5.9081 -5.0143 -5.0136 -1.3854 -1.3676 -1.1810 -1.1703 -1.1498 -1.1478 -0.7913 -0.7664 -0.4973 -0.4821 -0.2769 -0.2759 -0.2064 -0.2061 0.0199 0.0521 0.4540 0.4707 1.1775 1.1833 k = 0.2000 0.5000-0.0000 ( 8922 PWs) bands (ev): -10.4169 -10.4169 -10.3454 -10.3454 -9.8856 -9.8855 -9.3410 -9.3409 -7.7390 -7.7384 -7.5199 -7.5192 -7.3774 -7.3769 -6.1650 -6.1631 -5.9398 -5.9384 -4.9584 -4.9578 -1.4069 -1.3903 -1.1784 -1.1683 -1.1470 -1.1455 -0.7931 -0.7687 -0.5255 -0.5109 -0.2595 -0.2593 -0.2057 -0.2053 0.0549 0.0868 0.4807 0.4981 1.1616 1.1679 k = 0.2200 0.5000-0.0000 ( 8934 PWs) bands (ev): -10.4159 -10.4159 -10.3295 -10.3294 -9.8829 -9.8829 -9.3795 -9.3794 -7.7260 -7.7254 -7.4698 -7.4690 -7.3937 -7.3933 -6.2098 -6.2078 -5.9730 -5.9715 -4.9034 -4.9030 -1.4273 -1.4118 -1.1766 -1.1668 -1.1449 -1.1438 -0.7959 -0.7723 -0.5540 -0.5400 -0.2419 -0.2410 -0.2053 -0.2040 0.0908 0.1219 0.5087 0.5266 1.1456 1.1523 k = 0.2400 0.5000-0.0000 ( 8938 PWs) bands (ev): -10.4150 -10.4149 -10.3121 -10.3120 -9.8801 -9.8801 -9.4189 -9.4188 -7.7122 -7.7116 -7.4178 -7.4170 -7.4104 -7.4098 -6.2531 -6.2512 -6.0088 -6.0073 -4.8498 -4.8494 -1.4462 -1.4317 -1.1754 -1.1659 -1.1436 -1.1428 -0.7991 -0.7766 -0.5823 -0.5691 -0.2247 -0.2220 -0.2047 -0.2017 0.1269 0.1569 0.5380 0.5563 1.1301 1.1371 k = 0.2600 0.5000-0.0000 ( 8938 PWs) bands (ev): -10.4140 -10.4140 -10.2934 -10.2933 -9.8773 -9.8772 -9.4589 -9.4589 -7.6978 -7.6972 -7.4271 -7.4267 -7.3640 -7.3630 -6.2949 -6.2931 -6.0470 -6.0454 -4.7979 -4.7975 -1.4635 -1.4501 -1.1751 -1.1657 -1.1432 -1.1427 -0.8021 -0.7811 -0.6100 -0.5977 -0.2114 -0.2045 -0.2025 -0.1956 0.1626 0.1914 0.5683 0.5867 1.1154 1.1226 k = 0.2800 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4130 -10.4130 -10.2733 -10.2732 -9.8744 -9.8743 -9.4993 -9.4993 -7.6831 -7.6824 -7.4436 -7.4431 -7.3089 -7.3078 -6.3350 -6.3332 -6.0876 -6.0859 -4.7481 -4.7478 -1.4793 -1.4668 -1.1757 -1.1664 -1.1437 -1.1435 -0.8046 -0.7851 -0.6368 -0.6254 -0.2056 -0.2029 -0.1848 -0.1822 0.1973 0.2245 0.5995 0.6179 1.1020 1.1093 k = 0.3000 0.5000-0.0000 ( 8938 PWs) bands (ev): -10.4121 -10.4121 -10.2520 -10.2519 -9.8716 -9.8715 -9.5398 -9.5397 -7.6682 -7.6676 -7.4595 -7.4591 -7.2526 -7.2516 -6.3730 -6.3713 -6.1303 -6.1286 -4.7008 -4.7006 -1.4934 -1.4818 -1.1772 -1.1680 -1.1452 -1.1451 -0.8062 -0.7885 -0.6623 -0.6518 -0.2029 -0.2016 -0.1674 -0.1665 0.2305 0.2558 0.6314 0.6497 1.0902 1.0974 k = 0.3200 0.5000-0.0000 ( 8956 PWs) bands (ev): -10.4112 -10.4112 -10.2294 -10.2293 -9.8688 -9.8687 -9.5801 -9.5800 -7.6534 -7.6527 -7.4748 -7.4744 -7.1956 -7.1944 -6.4087 -6.4071 -6.1750 -6.1733 -4.6565 -4.6564 -1.5058 -1.4952 -1.1795 -1.1705 -1.1478 -1.1475 -0.8070 -0.7910 -0.6862 -0.6767 -0.2009 -0.2001 -0.1513 -0.1511 0.2614 0.2847 0.6639 0.6819 1.0803 1.0872 k = 0.3400 0.5000-0.0000 ( 8958 PWs) bands (ev): -10.4104 -10.4104 -10.2058 -10.2056 -9.8661 -9.8661 -9.6200 -9.6199 -7.6389 -7.6383 -7.4891 -7.4887 -7.1379 -7.1367 -6.4419 -6.4404 -6.2215 -6.2198 -4.6155 -4.6154 -1.5165 -1.5070 -1.1825 -1.1738 -1.1511 -1.1506 -0.8068 -0.7926 -0.7080 -0.6996 -0.1989 -0.1985 -0.1369 -0.1365 0.2896 0.3107 0.6968 0.7144 1.0724 1.0789 k = 0.3600 0.5000-0.0000 ( 8954 PWs) bands (ev): -10.4096 -10.4096 -10.1811 -10.1810 -9.8637 -9.8636 -9.6592 -9.6590 -7.6250 -7.6244 -7.5022 -7.5018 -7.0799 -7.0786 -6.4723 -6.4710 -6.2696 -6.2679 -4.5782 -4.5782 -1.5257 -1.5172 -1.1859 -1.1777 -1.1548 -1.1542 -0.8059 -0.7935 -0.7275 -0.7202 -0.1970 -0.1968 -0.1240 -0.1233 0.3147 0.3335 0.7300 0.7471 1.0666 1.0724 k = 0.3800 0.5000-0.0000 ( 8950 PWs) bands (ev): -10.4090 -10.4090 -10.1557 -10.1556 -9.8614 -9.8613 -9.6973 -9.6972 -7.6120 -7.6115 -7.5139 -7.5135 -7.0218 -7.0205 -6.4996 -6.4984 -6.3191 -6.3173 -4.5450 -4.5450 -1.5333 -1.5259 -1.1895 -1.1820 -1.1588 -1.1582 -0.8044 -0.7938 -0.7446 -0.7383 -0.1952 -0.1951 -0.1126 -0.1117 0.3365 0.3527 0.7634 0.7798 1.0628 1.0678 k = 0.4000 0.5000-0.0000 ( 8952 PWs) bands (ev): -10.4084 -10.4084 -10.1299 -10.1298 -9.8594 -9.8594 -9.7342 -9.7340 -7.6003 -7.5999 -7.5241 -7.5237 -6.9639 -6.9626 -6.5234 -6.5223 -6.3696 -6.3679 -4.5163 -4.5162 -1.5395 -1.5332 -1.1931 -1.1865 -1.1628 -1.1622 -0.8027 -0.7938 -0.7588 -0.7537 -0.1935 -0.1935 -0.1028 -0.1019 0.3549 0.3685 0.7966 0.8123 1.0607 1.0647 k = 0.4200 0.5000-0.0000 ( 8952 PWs) bands (ev): -10.4079 -10.4079 -10.1041 -10.1040 -9.8577 -9.8577 -9.7690 -9.7689 -7.5903 -7.5900 -7.5325 -7.5321 -6.9068 -6.9054 -6.5434 -6.5425 -6.4207 -6.4190 -4.4923 -4.4922 -1.5443 -1.5392 -1.1964 -1.1908 -1.1665 -1.1660 -0.8010 -0.7939 -0.7702 -0.7661 -0.1921 -0.1921 -0.0948 -0.0939 0.3699 0.3808 0.8295 0.8442 1.0598 1.0627 k = 0.4400 0.5000-0.0000 ( 8948 PWs) bands (ev): -10.4075 -10.4075 -10.0793 -10.0792 -9.8564 -9.8563 -9.8009 -9.8007 -7.5822 -7.5820 -7.5390 -7.5387 -6.8512 -6.8498 -6.5594 -6.5587 -6.4716 -6.4700 -4.4733 -4.4733 -1.5478 -1.5439 -1.1990 -1.1947 -1.1697 -1.1693 -0.7998 -0.7945 -0.7783 -0.7753 -0.1909 -0.1908 -0.0884 -0.0876 0.3815 0.3898 0.8612 0.8746 1.0597 1.0613 k = 0.4600 0.5000-0.0000 ( 8934 PWs) bands (ev): -10.4072 -10.4072 -10.0572 -10.0572 -9.8554 -9.8554 -9.8280 -9.8279 -7.5763 -7.5762 -7.5435 -7.5433 -6.7989 -6.7976 -6.5709 -6.5705 -6.5204 -6.5189 -4.4596 -4.4596 -1.5500 -1.5474 -1.2009 -1.1979 -1.1721 -1.1718 -0.7995 -0.7960 -0.7831 -0.7810 -0.1900 -0.1899 -0.0838 -0.0832 0.3901 0.3956 0.8907 0.9019 1.0594 1.0597 k = 0.4800 0.5000-0.0000 ( 8928 PWs) bands (ev): -10.4071 -10.4071 -10.0409 -10.0409 -9.8548 -9.8548 -9.8473 -9.8473 -7.5729 -7.5729 -7.5461 -7.5460 -6.7551 -6.7542 -6.5780 -6.5777 -6.5617 -6.5607 -4.4513 -4.4513 -1.5511 -1.5497 -1.2017 -1.2002 -1.1736 -1.1735 -0.7996 -0.7980 -0.7850 -0.7839 -0.1894 -0.1894 -0.0809 -0.0807 0.3957 0.3985 0.9148 0.9218 1.0562 1.0565 k = 0.5000 0.5000-0.0000 ( 8956 PWs) bands (ev): -10.4070 -10.4070 -10.0347 -10.0347 -9.8546 -9.8546 -9.8545 -9.8545 -7.5718 -7.5718 -7.5469 -7.5469 -6.7350 -6.7350 -6.5809 -6.5809 -6.5794 -6.5794 -4.4485 -4.4485 -1.5510 -1.5510 -1.2015 -1.2015 -1.1741 -1.1741 -0.7993 -0.7993 -0.7851 -0.7851 -0.1892 -0.1892 -0.0799 -0.0799 0.3985 0.3985 0.9273 0.9273 1.0527 1.0527 k = 0.5000 0.5000-0.0000 ( 8956 PWs) bands (ev): -10.4070 -10.4070 -10.0347 -10.0347 -9.8546 -9.8546 -9.8545 -9.8545 -7.5718 -7.5718 -7.5469 -7.5469 -6.7350 -6.7350 -6.5809 -6.5809 -6.5794 -6.5794 -4.4485 -4.4485 -1.5510 -1.5510 -1.2015 -1.2015 -1.1741 -1.1741 -0.7993 -0.7993 -0.7851 -0.7851 -0.1892 -0.1892 -0.0799 -0.0799 0.3985 0.3985 0.9273 0.9273 1.0527 1.0527 k = 0.4861 0.4861-0.0000 ( 8926 PWs) bands (ev): -10.4071 -10.4071 -10.0407 -10.0407 -9.8542 -9.8542 -9.8482 -9.8481 -7.5729 -7.5728 -7.5462 -7.5460 -6.7543 -6.7534 -6.5795 -6.5794 -6.5607 -6.5599 -4.4512 -4.4512 -1.5511 -1.5498 -1.2018 -1.2003 -1.1736 -1.1735 -0.7996 -0.7980 -0.7851 -0.7840 -0.1894 -0.1894 -0.0809 -0.0806 0.3958 0.3985 0.9152 0.9222 1.0543 1.0568 k = 0.4722 0.4722-0.0000 ( 8932 PWs) bands (ev): -10.4073 -10.4073 -10.0565 -10.0564 -9.8529 -9.8529 -9.8312 -9.8311 -7.5760 -7.5760 -7.5439 -7.5436 -6.7958 -6.7944 -6.5774 -6.5773 -6.5168 -6.5157 -4.4592 -4.4592 -1.5501 -1.5475 -1.2012 -1.1980 -1.1718 -1.1718 -0.7988 -0.7959 -0.7837 -0.7817 -0.1901 -0.1900 -0.0835 -0.0830 0.3905 0.3957 0.8924 0.9036 1.0522 1.0556 k = 0.4583 0.4583-0.0000 ( 8940 PWs) bands (ev): -10.4080 -10.4080 -10.0777 -10.0776 -9.8509 -9.8509 -9.8078 -9.8076 -7.5812 -7.5811 -7.5401 -7.5397 -6.8442 -6.8427 -6.5740 -6.5739 -6.4638 -6.4626 -4.4724 -4.4724 -1.5481 -1.5442 -1.2004 -1.1953 -1.1685 -1.1682 -0.7974 -0.7936 -0.7804 -0.7780 -0.1914 -0.1911 -0.0873 -0.0867 0.3826 0.3903 0.8654 0.8789 1.0451 1.0483 k = 0.4444 0.4444-0.0000 ( 8944 PWs) bands (ev): -10.4095 -10.4095 -10.1008 -10.1006 -9.8481 -9.8481 -9.7810 -9.7808 -7.5883 -7.5882 -7.5349 -7.5344 -6.8944 -6.8928 -6.5693 -6.5691 -6.4068 -6.4056 -4.4906 -4.4906 -1.5450 -1.5398 -1.1999 -1.1928 -1.1631 -1.1624 -0.7957 -0.7919 -0.7747 -0.7726 -0.1935 -0.1930 -0.0918 -0.0912 0.3724 0.3822 0.8370 0.8520 1.0342 1.0376 k = 0.4306 0.4306-0.0000 ( 8940 PWs) bands (ev): -10.4123 -10.4123 -10.1234 -10.1233 -9.8445 -9.8445 -9.7526 -9.7525 -7.5973 -7.5972 -7.5283 -7.5276 -6.9446 -6.9430 -6.5634 -6.5632 -6.3478 -6.3467 -4.5137 -4.5136 -1.5410 -1.5345 -1.1998 -1.1908 -1.1550 -1.1541 -0.7941 -0.7908 -0.7665 -0.7651 -0.1969 -0.1959 -0.0964 -0.0959 0.3598 0.3714 0.8084 0.8243 1.0200 1.0236 k = 0.4167 0.4167-0.0000 ( 8948 PWs) bands (ev): -10.4172 -10.4172 -10.1438 -10.1437 -9.8401 -9.8401 -9.7239 -9.7237 -7.6081 -7.6080 -7.5206 -7.5197 -6.9939 -6.9922 -6.5564 -6.5561 -6.2876 -6.2865 -4.5412 -4.5411 -1.5361 -1.5283 -1.2003 -1.1896 -1.1445 -1.1434 -0.7930 -0.7903 -0.7561 -0.7557 -0.2017 -0.2000 -0.1002 -0.1001 0.3450 0.3582 0.7800 0.7965 1.0027 1.0067 k = 0.4028 0.4028-0.0000 ( 8958 PWs) bands (ev): -10.4251 -10.4251 -10.1606 -10.1605 -9.8350 -9.8350 -9.6953 -9.6951 -7.6205 -7.6203 -7.5119 -7.5110 -7.0417 -7.0400 -6.5484 -6.5481 -6.2266 -6.2255 -4.5728 -4.5728 -1.5305 -1.5214 -1.2011 -1.1889 -1.1316 -1.1306 -0.7925 -0.7904 -0.7441 -0.7436 -0.2079 -0.2054 -0.1032 -0.1029 0.3282 0.3425 0.7519 0.7688 0.9824 0.9869 k = 0.3889 0.3889-0.0000 ( 8952 PWs) bands (ev): -10.4364 -10.4364 -10.1727 -10.1726 -9.8292 -9.8292 -9.6675 -9.6673 -7.6344 -7.6342 -7.5028 -7.5018 -7.0872 -7.0855 -6.5395 -6.5391 -6.1651 -6.1641 -4.6082 -4.6081 -1.5242 -1.5138 -1.2021 -1.1884 -1.1167 -1.1159 -0.7928 -0.7913 -0.7305 -0.7292 -0.2151 -0.2119 -0.1050 -0.1041 0.3095 0.3247 0.7242 0.7412 0.9592 0.9643 k = 0.3750 0.3750-0.0000 ( 8938 PWs) bands (ev): -10.4516 -10.4516 -10.1796 -10.1795 -9.8227 -9.8227 -9.6406 -9.6405 -7.6496 -7.6495 -7.4940 -7.4929 -7.1295 -7.1279 -6.5298 -6.5294 -6.1034 -6.1025 -4.6468 -4.6467 -1.5174 -1.5058 -1.2031 -1.1879 -1.1002 -1.0995 -0.7942 -0.7931 -0.7148 -0.7130 -0.2228 -0.2187 -0.1054 -0.1038 0.2892 0.3049 0.6969 0.7138 0.9333 0.9390 k = 0.3611 0.3611-0.0000 ( 8952 PWs) bands (ev): -10.4703 -10.4703 -10.1813 -10.1812 -9.8155 -9.8155 -9.6151 -9.6149 -7.6661 -7.6659 -7.4867 -7.4856 -7.1675 -7.1660 -6.5195 -6.5191 -6.0419 -6.0411 -4.6882 -4.6881 -1.5103 -1.4975 -1.2038 -1.1872 -1.0823 -1.0817 -0.7968 -0.7960 -0.6972 -0.6948 -0.2302 -0.2254 -0.1046 -0.1024 0.2673 0.2833 0.6698 0.6865 0.9047 0.9111 k = 0.3472 0.3472-0.0000 ( 8944 PWs) bands (ev): -10.4921 -10.4921 -10.1782 -10.1781 -9.8077 -9.8077 -9.5910 -9.5908 -7.6836 -7.6834 -7.4827 -7.4818 -7.1990 -7.1977 -6.5086 -6.5082 -5.9808 -5.9800 -4.7319 -4.7317 -1.5033 -1.4893 -1.2041 -1.1861 -1.0632 -1.0627 -0.8008 -0.8002 -0.6777 -0.6748 -0.2365 -0.2310 -0.1027 -0.0999 0.2443 0.2603 0.6431 0.6595 0.8735 0.8807 k = 0.3333 0.3333-0.0000 ( 8944 PWs) bands (ev): -10.5160 -10.5160 -10.1709 -10.1709 -9.7993 -9.7993 -9.5686 -9.5684 -7.7020 -7.7018 -7.4846 -7.4839 -7.2215 -7.2206 -6.4973 -6.4969 -5.9205 -5.9198 -4.7771 -4.7770 -1.4966 -1.4816 -1.2036 -1.1844 -1.0432 -1.0428 -0.8061 -0.8055 -0.6562 -0.6529 -0.2411 -0.2351 -0.1001 -0.0967 0.2202 0.2360 0.6167 0.6327 0.8399 0.8479 k = 0.3194 0.3194-0.0000 ( 8936 PWs) bands (ev): -10.5414 -10.5414 -10.1603 -10.1602 -9.7904 -9.7904 -9.5478 -9.5477 -7.7212 -7.7210 -7.4946 -7.4944 -7.2328 -7.2323 -6.4857 -6.4853 -5.8614 -5.8608 -4.8234 -4.8232 -1.4906 -1.4748 -1.2020 -1.1816 -1.0225 -1.0223 -0.8127 -0.8120 -0.6328 -0.6292 -0.2435 -0.2372 -0.0970 -0.0931 0.1953 0.2109 0.5906 0.6063 0.8040 0.8129 k = 0.3056 0.3056-0.0000 ( 8940 PWs) bands (ev): -10.5676 -10.5676 -10.1467 -10.1467 -9.7810 -9.7810 -9.5290 -9.5288 -7.7409 -7.7408 -7.5136 -7.5134 -7.2323 -7.2322 -6.4740 -6.4736 -5.8043 -5.8038 -4.8697 -4.8695 -1.4857 -1.4693 -1.1989 -1.1776 -1.0015 -1.0014 -0.8203 -0.8194 -0.6076 -0.6038 -0.2436 -0.2369 -0.0935 -0.0890 0.1700 0.1852 0.5649 0.5802 0.7660 0.7757 k = 0.2917 0.2917-0.0000 ( 8946 PWs) bands (ev): -10.5942 -10.5942 -10.1308 -10.1307 -9.7712 -9.7712 -9.5120 -9.5119 -7.7612 -7.7610 -7.5400 -7.5395 -7.2219 -7.2214 -6.4621 -6.4617 -5.7501 -5.7497 -4.9152 -4.9150 -1.4823 -1.4657 -1.1939 -1.1720 -0.9803 -0.9803 -0.8286 -0.8273 -0.5806 -0.5766 -0.2411 -0.2343 -0.0898 -0.0848 0.1445 0.1592 0.5397 0.5547 0.7260 0.7366 k = 0.2778 0.2778-0.0000 ( 8946 PWs) bands (ev): -10.6207 -10.6207 -10.1127 -10.1127 -9.7610 -9.7610 -9.4971 -9.4970 -7.7817 -7.7816 -7.5714 -7.5706 -7.2035 -7.2026 -6.4503 -6.4499 -5.6998 -5.6995 -4.9585 -4.9582 -1.4807 -1.4644 -1.1867 -1.1646 -0.9594 -0.9592 -0.8371 -0.8354 -0.5519 -0.5477 -0.2363 -0.2293 -0.0860 -0.0804 0.1192 0.1334 0.5151 0.5298 0.6842 0.6957 k = 0.2639 0.2639-0.0000 ( 8934 PWs) bands (ev): -10.6469 -10.6469 -10.0929 -10.0928 -9.7505 -9.7505 -9.4841 -9.4840 -7.8024 -7.8023 -7.6056 -7.6047 -7.1790 -7.1779 -6.4385 -6.4381 -5.6552 -5.6551 -4.9977 -4.9975 -1.4814 -1.4656 -1.1770 -1.1550 -0.9389 -0.9386 -0.8455 -0.8433 -0.5216 -0.5174 -0.2292 -0.2222 -0.0822 -0.0760 0.0944 0.1081 0.4912 0.5057 0.6408 0.6532 k = 0.2500 0.2500-0.0000 ( 8944 PWs) bands (ev): -10.6725 -10.6725 -10.0716 -10.0715 -9.7397 -9.7397 -9.4732 -9.4731 -7.8232 -7.8231 -7.6414 -7.6403 -7.1500 -7.1487 -6.4269 -6.4265 -5.6188 -5.6188 -5.0306 -5.0304 -1.4845 -1.4696 -1.1648 -1.1432 -0.9191 -0.9188 -0.8531 -0.8504 -0.4900 -0.4856 -0.2202 -0.2132 -0.0785 -0.0717 0.0705 0.0836 0.4682 0.4826 0.5960 0.6093 k = 0.2361 0.2361-0.0000 ( 8928 PWs) bands (ev): -10.6973 -10.6973 -10.0488 -10.0488 -9.7288 -9.7288 -9.4643 -9.4642 -7.8439 -7.8437 -7.6776 -7.6765 -7.1175 -7.1160 -6.4155 -6.4152 -5.5935 -5.5933 -5.0541 -5.0539 -1.4900 -1.4763 -1.1500 -1.1291 -0.9005 -0.9003 -0.8594 -0.8564 -0.4571 -0.4527 -0.2097 -0.2026 -0.0749 -0.0675 0.0479 0.0605 0.4463 0.4608 0.5502 0.5642 k = 0.2222 0.2222-0.0000 ( 8924 PWs) bands (ev): -10.7211 -10.7211 -10.0249 -10.0249 -9.7178 -9.7178 -9.4574 -9.4573 -7.8643 -7.8642 -7.7138 -7.7127 -7.0819 -7.0803 -6.4045 -6.4041 -5.5820 -5.5815 -5.0655 -5.0655 -1.4977 -1.4854 -1.1329 -1.1129 -0.8840 -0.8836 -0.8634 -0.8606 -0.4232 -0.4187 -0.1978 -0.1907 -0.0716 -0.0634 0.0269 0.0390 0.4257 0.4404 0.5035 0.5183 k = 0.2083 0.2083-0.0000 ( 8920 PWs) bands (ev): -10.7440 -10.7440 -10.0000 -10.0000 -9.7068 -9.7068 -9.4525 -9.4525 -7.8844 -7.8843 -7.7494 -7.7483 -7.0439 -7.0422 -6.3938 -6.3934 -5.5857 -5.5851 -5.0636 -5.0635 -1.5075 -1.4965 -1.1137 -1.0947 -0.8751 -0.8715 -0.8602 -0.8601 -0.3885 -0.3841 -0.1850 -0.1779 -0.0684 -0.0596 0.0080 0.0196 0.4068 0.4219 0.4563 0.4718 k = 0.1944 0.1944-0.0000 ( 8908 PWs) bands (ev): -10.7657 -10.7657 -9.9742 -9.9742 -9.6958 -9.6958 -9.4496 -9.4496 -7.9040 -7.9039 -7.7842 -7.7831 -7.0037 -7.0019 -6.3836 -6.3832 -5.6038 -5.6030 -5.0491 -5.0490 -1.5190 -1.5094 -1.0927 -1.0747 -0.8747 -0.8693 -0.8501 -0.8486 -0.3534 -0.3490 -0.1715 -0.1644 -0.0656 -0.0559 -0.0085 0.0026 0.3898 0.4054 0.4090 0.4249 k = 0.1806 0.1806-0.0000 ( 8902 PWs) bands (ev): -10.7861 -10.7861 -9.9477 -9.9477 -9.6851 -9.6851 -9.4488 -9.4487 -7.9230 -7.9229 -7.8178 -7.8167 -6.9616 -6.9597 -6.3738 -6.3735 -5.6336 -5.6326 -5.0251 -5.0249 -1.5317 -1.5234 -1.0703 -1.0532 -0.8747 -0.8689 -0.8387 -0.8370 -0.3183 -0.3139 -0.1577 -0.1506 -0.0630 -0.0524 -0.0224 -0.0116 0.3607 0.3763 0.3781 0.3915 k = 0.1667 0.1667-0.0000 ( 8900 PWs) bands (ev): -10.8053 -10.8053 -9.9206 -9.9206 -9.6746 -9.6746 -9.4498 -9.4498 -7.9412 -7.9411 -7.8501 -7.8491 -6.9177 -6.9159 -6.3646 -6.3643 -5.6720 -5.6709 -4.9946 -4.9945 -1.5454 -1.5382 -1.0468 -1.0306 -0.8736 -0.8676 -0.8290 -0.8273 -0.2835 -0.2791 -0.1436 -0.1367 -0.0608 -0.0493 -0.0333 -0.0230 0.3141 0.3317 0.3644 0.3806 k = 0.1528 0.1528-0.0000 ( 8906 PWs) bands (ev): -10.8231 -10.8231 -9.8931 -9.8930 -9.6644 -9.6644 -9.4528 -9.4527 -7.9585 -7.9584 -7.8808 -7.8798 -6.8724 -6.8705 -6.3559 -6.3557 -5.7164 -5.7152 -4.9606 -4.9605 -1.5595 -1.5534 -1.0225 -1.0072 -0.8713 -0.8650 -0.8215 -0.8198 -0.2496 -0.2451 -0.1297 -0.1229 -0.0590 -0.0469 -0.0413 -0.0310 0.2680 0.2860 0.3562 0.3731 k = 0.1389 0.1389-0.0000 ( 8900 PWs) bands (ev): -10.8396 -10.8396 -9.8652 -9.8652 -9.6548 -9.6548 -9.4576 -9.4576 -7.9748 -7.9747 -7.9096 -7.9087 -6.8258 -6.8238 -6.3479 -6.3476 -5.7648 -5.7635 -4.9253 -4.9251 -1.5737 -1.5685 -0.9979 -0.9833 -0.8677 -0.8614 -0.8163 -0.8145 -0.2170 -0.2124 -0.1160 -0.1096 -0.0575 -0.0464 -0.0459 -0.0351 0.2232 0.2415 0.3521 0.3697 k = 0.1250 0.1250-0.0000 ( 8908 PWs) bands (ev): -10.8545 -10.8545 -9.8372 -9.8371 -9.6456 -9.6456 -9.4644 -9.4643 -7.9901 -7.9900 -7.9365 -7.9357 -6.7779 -6.7759 -6.3405 -6.3403 -5.8158 -5.8145 -4.8901 -4.8900 -1.5875 -1.5832 -0.9731 -0.9594 -0.8632 -0.8570 -0.8131 -0.8113 -0.1865 -0.1816 -0.1026 -0.0968 -0.0562 -0.0489 -0.0467 -0.0351 0.1799 0.1987 0.3526 0.3709 k = 0.1111 0.1111-0.0000 ( 8914 PWs) bands (ev): -10.8680 -10.8680 -9.8091 -9.8091 -9.6371 -9.6371 -9.4729 -9.4728 -8.0040 -8.0040 -7.9612 -7.9604 -6.7289 -6.7269 -6.3338 -6.3336 -5.8687 -5.8673 -4.8564 -4.8563 -1.6008 -1.5971 -0.9487 -0.9358 -0.8580 -0.8519 -0.8118 -0.8101 -0.1585 -0.1533 -0.0898 -0.0849 -0.0545 -0.0497 -0.0475 -0.0330 0.1388 0.1579 0.3585 0.3773 k = 0.0972 0.0972-0.0000 ( 8921 PWs) bands (ev): -10.8800 -10.8800 -9.7812 -9.7812 -9.6294 -9.6294 -9.4833 -9.4832 -8.0167 -8.0166 -7.9835 -7.9828 -6.6789 -6.6769 -6.3279 -6.3277 -5.9228 -5.9213 -4.8249 -4.8249 -1.6131 -1.6100 -0.9250 -0.9130 -0.8523 -0.8465 -0.8121 -0.8104 -0.1339 -0.1281 -0.0778 -0.0741 -0.0521 -0.0494 -0.0473 -0.0302 0.1004 0.1198 0.3703 0.3895 k = 0.0833 0.0833-0.0000 ( 8917 PWs) bands (ev): -10.8904 -10.8904 -9.7536 -9.7536 -9.6225 -9.6225 -9.4954 -9.4953 -8.0279 -8.0278 -8.0033 -8.0026 -6.6280 -6.6260 -6.3227 -6.3225 -5.9775 -5.9760 -4.7964 -4.7964 -1.6242 -1.6217 -0.9025 -0.8916 -0.8465 -0.8411 -0.8134 -0.8119 -0.1131 -0.1070 -0.0674 -0.0651 -0.0490 -0.0475 -0.0453 -0.0271 0.0652 0.0851 0.3884 0.4078 k = 0.0694 0.0694-0.0000 ( 8927 PWs) bands (ev): -10.8993 -10.8993 -9.7264 -9.7264 -9.6165 -9.6165 -9.5093 -9.5091 -8.0375 -8.0374 -8.0203 -8.0198 -6.5764 -6.5744 -6.3182 -6.3181 -6.0327 -6.0311 -4.7715 -4.7714 -1.6339 -1.6319 -0.8818 -0.8721 -0.8409 -0.8360 -0.8155 -0.8141 -0.0965 -0.0904 -0.0603 -0.0594 -0.0462 -0.0421 -0.0406 -0.0239 0.0340 0.0545 0.4130 0.4325 k = 0.0556 0.0556-0.0000 ( 8935 PWs) bands (ev): -10.9066 -10.9066 -9.6998 -9.6998 -9.6114 -9.6114 -9.5248 -9.5247 -8.0455 -8.0455 -8.0344 -8.0340 -6.5240 -6.5220 -6.3145 -6.3144 -6.0881 -6.0865 -4.7505 -4.7504 -1.6421 -1.6406 -0.8634 -0.8551 -0.8357 -0.8314 -0.8178 -0.8166 -0.0836 -0.0785 -0.0575 -0.0572 -0.0432 -0.0341 -0.0336 -0.0208 0.0078 0.0291 0.4441 0.4633 k = 0.0417 0.0417-0.0000 ( 8939 PWs) bands (ev): -10.9123 -10.9123 -9.6740 -9.6740 -9.6075 -9.6075 -9.5419 -9.5418 -8.0518 -8.0518 -8.0456 -8.0453 -6.4710 -6.4690 -6.3117 -6.3116 -6.1435 -6.1418 -4.7338 -4.7338 -1.6485 -1.6474 -0.8480 -0.8413 -0.8313 -0.8277 -0.8201 -0.8191 -0.0739 -0.0704 -0.0578 -0.0564 -0.0417 -0.0289 -0.0256 -0.0185 -0.0102 0.0101 0.4812 0.5002 k = 0.0278 0.0278-0.0000 ( 8951 PWs) bands (ev): -10.9163 -10.9163 -9.6490 -9.6490 -9.6046 -9.6046 -9.5606 -9.5605 -8.0564 -8.0563 -8.0536 -8.0534 -6.4174 -6.4155 -6.3096 -6.3096 -6.1989 -6.1971 -4.7217 -4.7217 -1.6532 -1.6525 -0.8361 -0.8311 -0.8279 -0.8250 -0.8219 -0.8211 -0.0668 -0.0649 -0.0590 -0.0570 -0.0427 -0.0357 -0.0183 -0.0162 -0.0127 -0.0019 0.5239 0.5426 k = 0.0139 0.0139-0.0000 ( 8947 PWs) bands (ev): -10.9188 -10.9188 -9.6251 -9.6250 -9.6028 -9.6028 -9.5808 -9.5807 -8.0591 -8.0591 -8.0584 -8.0583 -6.3634 -6.3615 -6.3084 -6.3083 -6.2540 -6.2522 -4.7143 -4.7143 -1.6559 -1.6556 -0.8282 -0.8256 -0.8251 -0.8238 -0.8227 -0.8225 -0.0620 -0.0614 -0.0600 -0.0585 -0.0453 -0.0440 -0.0133 -0.0133 -0.0111 -0.0079 0.5713 0.5902 k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -10.9196 -10.9196 -9.6023 -9.6023 -9.6022 -9.6022 -9.6022 -9.6022 -8.0600 -8.0600 -8.0600 -8.0600 -6.3097 -6.3097 -6.3070 -6.3070 -6.3070 -6.3070 -4.7119 -4.7119 -1.6567 -1.6567 -0.8244 -0.8244 -0.8244 -0.8244 -0.8226 -0.8226 -0.0600 -0.0600 -0.0600 -0.0600 -0.0469 -0.0469 -0.0109 -0.0109 -0.0109 -0.0109 0.6179 0.6180 k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -10.9196 -10.9196 -9.6023 -9.6023 -9.6022 -9.6022 -9.6022 -9.6022 -8.0600 -8.0600 -8.0600 -8.0600 -6.3097 -6.3097 -6.3070 -6.3070 -6.3070 -6.3070 -4.7119 -4.7119 -1.6567 -1.6567 -0.8244 -0.8244 -0.8244 -0.8244 -0.8226 -0.8226 -0.0600 -0.0600 -0.0600 -0.0600 -0.0469 -0.0469 -0.0109 -0.0109 -0.0109 -0.0109 0.6179 0.6179 k = 0.0114 0.0114 0.0114 ( 8943 PWs) bands (ev): -10.9188 -10.9188 -9.6254 -9.6254 -9.6022 -9.6022 -9.5811 -9.5810 -8.0588 -8.0588 -8.0586 -8.0586 -6.3634 -6.3615 -6.3085 -6.3085 -6.2537 -6.2520 -4.7144 -4.7144 -1.6559 -1.6556 -0.8282 -0.8259 -0.8251 -0.8243 -0.8225 -0.8221 -0.0623 -0.0609 -0.0604 -0.0581 -0.0456 -0.0440 -0.0138 -0.0128 -0.0112 -0.0078 0.5713 0.5903 k = 0.0227 0.0227 0.0227 ( 8949 PWs) bands (ev): -10.9163 -10.9163 -9.6502 -9.6501 -9.6021 -9.6021 -9.5620 -9.5619 -8.0554 -8.0553 -8.0544 -8.0544 -6.4173 -6.4154 -6.3104 -6.3103 -6.1982 -6.1965 -4.7217 -4.7217 -1.6532 -1.6524 -0.8351 -0.8311 -0.8300 -0.8280 -0.8205 -0.8184 -0.0684 -0.0621 -0.0602 -0.0543 -0.0441 -0.0373 -0.0187 -0.0142 -0.0135 -0.0024 0.5242 0.5432 k = 0.0341 0.0341 0.0341 ( 8943 PWs) bands (ev): -10.9122 -10.9122 -9.6762 -9.6762 -9.6019 -9.6018 -9.5455 -9.5454 -8.0501 -8.0500 -8.0470 -8.0469 -6.4706 -6.4686 -6.3135 -6.3133 -6.1422 -6.1406 -4.7338 -4.7338 -1.6485 -1.6474 -0.8448 -0.8409 -0.8373 -0.8356 -0.8162 -0.8126 -0.0771 -0.0645 -0.0615 -0.0478 -0.0446 -0.0378 -0.0164 -0.0158 -0.0149 0.0066 0.4821 0.5015 k = 0.0455 0.0455 0.0455 ( 8946 PWs) bands (ev): -10.9065 -10.9065 -9.7033 -9.7032 -9.6015 -9.6015 -9.5316 -9.5315 -8.0433 -8.0431 -8.0361 -8.0359 -6.5232 -6.5211 -6.3180 -6.3176 -6.0858 -6.0843 -4.7505 -4.7505 -1.6421 -1.6405 -0.8576 -0.8551 -0.8463 -0.8462 -0.8096 -0.8049 -0.0882 -0.0724 -0.0652 -0.0497 -0.0460 -0.0382 -0.0180 -0.0126 -0.0028 0.0197 0.4461 0.4660 k = 0.0568 0.0568 0.0568 ( 8928 PWs) bands (ev): -10.8992 -10.8992 -9.7311 -9.7311 -9.6011 -9.6010 -9.5207 -9.5206 -8.0353 -8.0350 -8.0214 -8.0212 -6.5750 -6.5729 -6.3238 -6.3233 -6.0291 -6.0276 -4.7715 -4.7715 -1.6339 -1.6319 -0.8741 -0.8735 -0.8585 -0.8565 -0.8010 -0.7952 -0.1026 -0.0882 -0.0711 -0.0650 -0.0470 -0.0263 -0.0210 -0.0063 0.0149 0.0363 0.4172 0.4373 k = 0.0682 0.0682 0.0682 ( 8928 PWs) bands (ev): -10.8904 -10.8904 -9.7594 -9.7594 -9.6005 -9.6004 -9.5128 -9.5127 -8.0264 -8.0261 -8.0029 -8.0026 -6.6260 -6.6239 -6.3311 -6.3306 -5.9722 -5.9708 -4.7964 -4.7964 -1.6242 -1.6217 -0.8957 -0.8947 -0.8712 -0.8673 -0.7902 -0.7836 -0.1215 -0.1101 -0.0807 -0.0788 -0.0482 -0.0258 -0.0124 0.0022 0.0351 0.0558 0.3963 0.4161 k = 0.0795 0.0795 0.0795 ( 8928 PWs) bands (ev): -10.8799 -10.8799 -9.7880 -9.7880 -9.5998 -9.5997 -9.5080 -9.5079 -8.0168 -8.0164 -7.9803 -7.9801 -6.6762 -6.6739 -6.3400 -6.3394 -5.9151 -5.9137 -4.8249 -4.8248 -1.6131 -1.6101 -0.9211 -0.9191 -0.8835 -0.8782 -0.7774 -0.7701 -0.1457 -0.1367 -0.0956 -0.0879 -0.0505 -0.0311 0.0010 0.0109 0.0573 0.0775 0.3844 0.4032 k = 0.0909 0.0909 0.0909 ( 8934 PWs) bands (ev): -10.8679 -10.8679 -9.8167 -9.8167 -9.5989 -9.5988 -9.5064 -9.5062 -8.0068 -8.0064 -7.9538 -7.9535 -6.7253 -6.7231 -6.3507 -6.3500 -5.8579 -5.8567 -4.8563 -4.8562 -1.6008 -1.5971 -0.9494 -0.9466 -0.8953 -0.8890 -0.7626 -0.7547 -0.1745 -0.1670 -0.1096 -0.0980 -0.0539 -0.0373 0.0131 0.0180 0.0810 0.1011 0.3823 0.3993 k = 0.1023 0.1023 0.1023 ( 8934 PWs) bands (ev): -10.8545 -10.8544 -9.8452 -9.8452 -9.5978 -9.5977 -9.5078 -9.5077 -7.9966 -7.9962 -7.9233 -7.9229 -6.7734 -6.7711 -6.3633 -6.3625 -5.8008 -5.7996 -4.8904 -4.8902 -1.5874 -1.5831 -0.9797 -0.9764 -0.9063 -0.8991 -0.7458 -0.7376 -0.2070 -0.2003 -0.1232 -0.1090 -0.0581 -0.0444 0.0220 0.0225 0.1061 0.1262 0.3901 0.4047 k = 0.1136 0.1136 0.1136 ( 8916 PWs) bands (ev): -10.8395 -10.8395 -9.8734 -9.8734 -9.5965 -9.5964 -9.5123 -9.5121 -7.9864 -7.9859 -7.8889 -7.8886 -6.8203 -6.8180 -6.3780 -6.3772 -5.7438 -5.7427 -4.9264 -4.9261 -1.5731 -1.5681 -1.0114 -1.0079 -0.9164 -0.9085 -0.7272 -0.7188 -0.2422 -0.2359 -0.1367 -0.1207 -0.0631 -0.0520 0.0226 0.0284 0.1323 0.1525 0.4074 0.4192 k = 0.1250 0.1250 0.1250 ( 8922 PWs) bands (ev): -10.8231 -10.8231 -9.9012 -9.9012 -9.5950 -9.5949 -9.5195 -9.5194 -7.9764 -7.9758 -7.8511 -7.8508 -6.8659 -6.8635 -6.3951 -6.3942 -5.6872 -5.6861 -4.9638 -4.9635 -1.5581 -1.5523 -1.0441 -1.0403 -0.9254 -0.9170 -0.7070 -0.6986 -0.2793 -0.2733 -0.1502 -0.1330 -0.0686 -0.0599 0.0199 0.0307 0.1593 0.1798 0.4329 0.4421 k = 0.1364 0.1364 0.1364 ( 8919 PWs) bands (ev): -10.8053 -10.8053 -9.9285 -9.9284 -9.5932 -9.5931 -9.5295 -9.5293 -7.9667 -7.9660 -7.8100 -7.8097 -6.9099 -6.9075 -6.4148 -6.4138 -5.6310 -5.6300 -5.0021 -5.0018 -1.5426 -1.5360 -1.0770 -1.0731 -0.9332 -0.9243 -0.6854 -0.6771 -0.3175 -0.3116 -0.1638 -0.1457 -0.0744 -0.0680 0.0144 0.0297 0.1871 0.2079 0.4649 0.4719 k = 0.1477 0.1477 0.1477 ( 8934 PWs) bands (ev): -10.7862 -10.7862 -9.9550 -9.9550 -9.5911 -9.5910 -9.5418 -9.5416 -7.9574 -7.9567 -7.7661 -7.7658 -6.9521 -6.9497 -6.4372 -6.4361 -5.5754 -5.5745 -5.0408 -5.0404 -1.5268 -1.5194 -1.1096 -1.1057 -0.9397 -0.9303 -0.6628 -0.6549 -0.3559 -0.3501 -0.1775 -0.1587 -0.0803 -0.0761 0.0069 0.0259 0.2155 0.2365 0.5020 0.5073 k = 0.1591 0.1591 0.1591 ( 8928 PWs) bands (ev): -10.7659 -10.7659 -9.9807 -9.9807 -9.5886 -9.5885 -9.5563 -9.5561 -7.9486 -7.9478 -7.7200 -7.7197 -6.9921 -6.9897 -6.4626 -6.4614 -5.5207 -5.5198 -5.0793 -5.0788 -1.5109 -1.5027 -1.1414 -1.1375 -0.9447 -0.9351 -0.6403 -0.6329 -0.3930 -0.3873 -0.1913 -0.1719 -0.0863 -0.0840 -0.0021 0.0199 0.2442 0.2657 0.5427 0.5467 k = 0.1705 0.1705 0.1705 ( 8928 PWs) bands (ev): -10.7443 -10.7443 -10.0056 -10.0055 -9.5857 -9.5856 -9.5727 -9.5726 -7.9403 -7.9396 -7.6724 -7.6722 -7.0292 -7.0269 -6.4911 -6.4899 -5.4670 -5.4662 -5.1170 -5.1165 -1.4952 -1.4862 -1.1719 -1.1681 -0.9484 -0.9385 -0.6197 -0.6130 -0.4264 -0.4211 -0.2049 -0.1853 -0.0921 -0.0917 -0.0123 0.0123 0.2732 0.2950 0.5857 0.5890 k = 0.1818 0.1818 0.1818 ( 8928 PWs) bands (ev): -10.7217 -10.7217 -10.0294 -10.0294 -9.5909 -9.5908 -9.5824 -9.5823 -7.9327 -7.9319 -7.6245 -7.6243 -7.0626 -7.0604 -6.5229 -6.5217 -5.4146 -5.4139 -5.1536 -5.1530 -1.4800 -1.4701 -1.2006 -1.1969 -0.9507 -0.9406 -0.6048 -0.5997 -0.4514 -0.4470 -0.2185 -0.1987 -0.0991 -0.0978 -0.0233 0.0033 0.3024 0.3245 0.6300 0.6329 k = 0.1932 0.1932 0.1932 ( 8940 PWs) bands (ev): -10.6980 -10.6980 -10.0523 -10.0522 -9.6106 -9.6105 -9.5785 -9.5784 -7.9258 -7.9250 -7.5780 -7.5778 -7.0908 -7.0886 -6.5582 -6.5569 -5.3638 -5.3631 -5.1885 -5.1879 -1.4655 -1.4548 -1.2271 -1.2237 -0.9515 -0.9413 -0.6024 -0.5997 -0.4606 -0.4579 -0.2319 -0.2120 -0.1064 -0.1035 -0.0350 -0.0066 0.3314 0.3539 0.6747 0.6775 k = 0.2045 0.2045 0.2045 ( 8946 PWs) bands (ev): -10.6734 -10.6734 -10.0740 -10.0740 -9.6315 -9.6314 -9.5741 -9.5740 -7.9196 -7.9187 -7.5353 -7.5352 -7.1114 -7.1093 -6.5969 -6.5956 -5.3148 -5.3141 -5.2215 -5.2208 -1.4522 -1.4407 -1.2510 -1.2479 -0.9509 -0.9407 -0.6156 -0.6152 -0.4513 -0.4504 -0.2449 -0.2251 -0.1137 -0.1092 -0.0470 -0.0174 0.3603 0.3831 0.7192 0.7221 k = 0.2159 0.2159 0.2159 ( 8946 PWs) bands (ev): -10.6479 -10.6479 -10.0946 -10.0946 -9.6535 -9.6534 -9.5690 -9.5689 -7.9140 -7.9131 -7.5002 -7.5000 -7.1209 -7.1190 -6.6390 -6.6377 -5.2680 -5.2673 -5.2523 -5.2516 -1.4405 -1.4282 -1.2719 -1.2692 -0.9490 -0.9388 -0.6394 -0.6386 -0.4298 -0.4296 -0.2576 -0.2379 -0.1210 -0.1153 -0.0591 -0.0286 0.3888 0.4119 0.7626 0.7660 k = 0.2273 0.2273 0.2273 ( 8940 PWs) bands (ev): -10.6218 -10.6218 -10.1140 -10.1140 -9.6764 -9.6763 -9.5632 -9.5631 -7.9091 -7.9082 -7.4769 -7.4764 -7.1154 -7.1138 -6.6845 -6.6832 -5.2808 -5.2801 -5.2235 -5.2228 -1.4308 -1.4179 -1.2894 -1.2872 -0.9457 -0.9356 -0.6657 -0.6645 -0.4022 -0.4020 -0.2699 -0.2503 -0.1286 -0.1221 -0.0708 -0.0402 0.4167 0.4401 0.8043 0.8084 k = 0.2386 0.2386 0.2386 ( 8934 PWs) bands (ev): -10.5951 -10.5951 -10.1322 -10.1322 -9.6999 -9.6999 -9.5566 -9.5565 -7.9049 -7.9039 -7.4677 -7.4668 -7.0925 -7.0913 -6.7332 -6.7319 -5.3068 -5.3060 -5.1819 -5.1812 -1.4237 -1.4102 -1.3032 -1.3016 -0.9412 -0.9312 -0.6905 -0.6895 -0.3715 -0.3708 -0.2815 -0.2622 -0.1367 -0.1303 -0.0817 -0.0517 0.4438 0.4675 0.8440 0.8488 k = 0.2500 0.2500 0.2500 ( 8892 PWs) bands (ev): -10.5679 -10.5679 -10.1491 -10.1491 -9.7240 -9.7240 -9.5491 -9.5490 -7.9013 -7.9003 -7.4713 -7.4700 -7.0538 -7.0529 -6.7849 -6.7836 -5.3303 -5.3295 -5.1434 -5.1427 -1.4196 -1.4057 -1.3130 -1.3120 -0.9355 -0.9256 -0.7118 -0.7114 -0.3393 -0.3379 -0.2925 -0.2736 -0.1456 -0.1404 -0.0912 -0.0631 0.4699 0.4938 0.8810 0.8868 k = 0.2614 0.2614 0.2614 ( 8928 PWs) bands (ev): -10.5406 -10.5405 -10.1648 -10.1647 -9.7485 -9.7485 -9.5406 -9.5405 -7.8983 -7.8973 -7.4842 -7.4828 -7.0030 -7.0023 -6.8394 -6.8381 -5.3514 -5.3506 -5.1084 -5.1077 -1.4187 -1.4049 -1.3187 -1.3183 -0.9286 -0.9190 -0.7289 -0.7284 -0.3073 -0.3042 -0.3019 -0.2844 -0.1558 -0.1526 -0.0990 -0.0739 0.4948 0.5188 0.9151 0.9220 k = 0.2727 0.2727 0.2727 ( 8937 PWs) bands (ev): -10.5130 -10.5130 -10.1791 -10.1791 -9.7733 -9.7732 -9.5311 -9.5310 -7.8959 -7.8948 -7.5029 -7.5013 -6.9437 -6.9431 -6.8963 -6.8950 -5.3701 -5.3693 -5.0772 -5.0765 -1.4214 -1.4080 -1.3202 -1.3200 -0.9207 -0.9114 -0.7411 -0.7395 -0.3125 -0.2944 -0.2731 -0.2704 -0.1672 -0.1668 -0.1053 -0.0840 0.5181 0.5422 0.9460 0.9541 k = 0.2841 0.2841 0.2841 ( 8931 PWs) bands (ev): -10.4856 -10.4856 -10.1921 -10.1920 -9.7982 -9.7981 -9.5205 -9.5204 -7.8939 -7.8928 -7.5248 -7.5231 -6.9552 -6.9540 -6.8786 -6.8781 -5.3865 -5.3858 -5.0502 -5.0494 -1.4276 -1.4151 -1.3171 -1.3171 -0.9118 -0.9029 -0.7476 -0.7447 -0.3210 -0.3035 -0.2405 -0.2371 -0.1825 -0.1801 -0.1107 -0.0933 0.5395 0.5635 0.9735 0.9830 k = 0.2955 0.2955 0.2955 ( 8937 PWs) bands (ev): -10.4584 -10.4584 -10.2037 -10.2037 -9.8231 -9.8230 -9.5086 -9.5085 -7.8924 -7.8913 -7.5483 -7.5465 -7.0159 -7.0147 -6.8095 -6.8091 -5.4009 -5.4002 -5.0276 -5.0268 -1.4373 -1.4260 -1.3093 -1.3092 -0.9021 -0.8935 -0.7482 -0.7440 -0.3286 -0.3118 -0.2088 -0.2071 -0.1969 -0.1945 -0.1155 -0.1019 0.5585 0.5824 0.9976 1.0086 k = 0.3068 0.3068 0.3068 ( 8931 PWs) bands (ev): -10.4317 -10.4317 -10.2140 -10.2140 -9.8479 -9.8478 -9.4954 -9.4953 -7.8912 -7.8901 -7.5724 -7.5706 -7.0778 -7.0766 -6.7376 -6.7371 -5.4134 -5.4127 -5.0097 -5.0088 -1.4503 -1.4404 -1.2964 -1.2962 -0.8916 -0.8834 -0.7431 -0.7375 -0.3351 -0.3191 -0.2182 -0.2100 -0.1784 -0.1729 -0.1197 -0.1098 0.5747 0.5983 1.0183 1.0309 k = 0.3182 0.3182 0.3182 ( 8931 PWs) bands (ev): -10.4056 -10.4056 -10.2229 -10.2229 -9.8725 -9.8725 -9.4808 -9.4807 -7.8903 -7.8892 -7.5964 -7.5946 -7.1405 -7.1395 -6.6636 -6.6631 -5.4242 -5.4235 -4.9968 -4.9959 -1.4661 -1.4575 -1.2783 -1.2781 -0.8803 -0.8727 -0.7327 -0.7257 -0.3405 -0.3254 -0.2363 -0.2265 -0.1499 -0.1458 -0.1223 -0.1174 0.5874 0.6104 1.0357 1.0500 k = 0.3295 0.3295 0.3295 ( 8922 PWs) bands (ev): -10.3804 -10.3804 -10.2304 -10.2304 -9.8969 -9.8968 -9.4649 -9.4648 -7.8896 -7.8884 -7.6201 -7.6183 -7.2038 -7.2028 -6.5880 -6.5875 -5.4334 -5.4328 -4.9891 -4.9881 -1.4841 -1.4767 -1.2550 -1.2548 -0.8685 -0.8614 -0.7174 -0.7092 -0.3448 -0.3306 -0.2549 -0.2438 -0.1346 -0.1248 -0.1237 -0.1114 0.5956 0.6179 1.0501 1.0662 k = 0.3409 0.3409 0.3409 ( 8928 PWs) bands (ev): -10.3562 -10.3562 -10.2366 -10.2366 -9.9209 -9.9208 -9.4476 -9.4475 -7.8891 -7.8879 -7.6430 -7.6412 -7.2670 -7.2661 -6.5114 -6.5109 -5.4413 -5.4407 -4.9866 -4.9856 -1.5036 -1.4973 -1.2264 -1.2264 -0.8562 -0.8496 -0.6979 -0.6886 -0.3478 -0.3347 -0.2736 -0.2614 -0.1379 -0.1322 -0.1003 -0.0891 0.5983 0.6195 1.0615 1.0796 k = 0.3523 0.3523 0.3523 ( 8937 PWs) bands (ev): -10.3332 -10.3332 -10.2414 -10.2414 -9.9444 -9.9444 -9.4289 -9.4289 -7.8886 -7.8874 -7.6651 -7.6633 -7.3298 -7.3289 -6.4340 -6.4335 -5.4479 -5.4474 -4.9896 -4.9885 -1.5240 -1.5186 -1.1930 -1.1927 -0.8434 -0.8376 -0.6748 -0.6644 -0.3495 -0.3375 -0.2922 -0.2791 -0.1433 -0.1397 -0.0802 -0.0686 0.5942 0.6140 1.0704 1.0905 k = 0.3636 0.3636 0.3636 ( 8943 PWs) bands (ev): -10.3116 -10.3116 -10.2449 -10.2449 -9.9675 -9.9674 -9.4091 -9.4090 -7.8881 -7.8869 -7.6863 -7.6845 -7.3916 -7.3908 -6.3561 -6.3556 -5.4535 -5.4530 -4.9980 -4.9969 -1.5447 -1.5401 -1.1548 -1.1542 -0.8304 -0.8253 -0.6485 -0.6371 -0.3499 -0.3393 -0.3103 -0.2965 -0.1495 -0.1474 -0.0638 -0.0515 0.5818 0.6000 1.0769 1.0992 k = 0.3750 0.3750 0.3750 ( 8949 PWs) bands (ev): -10.2915 -10.2915 -10.2470 -10.2470 -9.9900 -9.9899 -9.3881 -9.3881 -7.8875 -7.8862 -7.7063 -7.7046 -7.4521 -7.4514 -6.2781 -6.2775 -5.4581 -5.4577 -5.0118 -5.0106 -1.5652 -1.5612 -1.1123 -1.1112 -0.8171 -0.8128 -0.6196 -0.6074 -0.3490 -0.3399 -0.3276 -0.3131 -0.1564 -0.1555 -0.0516 -0.0385 0.5598 0.5759 1.0813 1.1061 k = 0.3864 0.3864 0.3864 ( 8940 PWs) bands (ev): -10.2729 -10.2729 -10.2478 -10.2477 -10.0118 -10.0118 -9.3664 -9.3663 -7.8867 -7.8854 -7.7253 -7.7235 -7.5106 -7.5100 -6.2001 -6.1994 -5.4619 -5.4615 -5.0310 -5.0297 -1.5849 -1.5816 -1.0658 -1.0643 -0.8037 -0.8003 -0.5885 -0.5755 -0.3468 -0.3437 -0.3403 -0.3277 -0.1640 -0.1639 -0.0437 -0.0299 0.5270 0.5412 1.0840 1.1115 k = 0.3977 0.3977 0.3977 ( 8934 PWs) bands (ev): -10.2561 -10.2561 -10.2472 -10.2472 -10.0330 -10.0330 -9.3441 -9.3440 -7.8856 -7.8843 -7.7430 -7.7413 -7.5667 -7.5661 -6.1224 -6.1217 -5.4651 -5.4647 -5.0554 -5.0541 -1.6037 -1.6009 -1.0162 -1.0141 -0.7903 -0.7878 -0.5556 -0.5420 -0.3579 -0.3461 -0.3434 -0.3339 -0.1728 -0.1721 -0.0406 -0.0260 0.4833 0.4957 1.0850 1.1183 k = 0.4091 0.4091 0.4091 ( 8934 PWs) bands (ev): -10.2453 -10.2452 -10.2410 -10.2410 -10.0535 -10.0534 -9.3217 -9.3216 -7.8842 -7.8829 -7.7597 -7.7579 -7.6197 -7.6191 -6.0453 -6.0445 -5.4676 -5.4673 -5.0848 -5.0835 -1.6211 -1.6187 -0.9645 -0.9616 -0.7769 -0.7754 -0.5214 -0.5072 -0.3695 -0.3565 -0.3387 -0.3318 -0.1819 -0.1809 -0.0421 -0.0270 0.4295 0.4403 1.0848 1.1071 k = 0.4205 0.4205 0.4205 ( 8943 PWs) bands (ev): -10.2421 -10.2420 -10.2277 -10.2277 -10.0731 -10.0731 -9.2996 -9.2996 -7.8824 -7.8810 -7.7751 -7.7734 -7.6689 -7.6684 -5.9689 -5.9681 -5.4697 -5.4694 -5.1192 -5.1179 -1.6370 -1.6350 -0.9120 -0.9084 -0.7637 -0.7632 -0.4863 -0.4716 -0.3772 -0.3642 -0.3328 -0.3277 -0.1913 -0.1902 -0.0483 -0.0327 0.3669 0.3767 1.0838 1.0959 k = 0.4318 0.4318 0.4318 ( 8930 PWs) bands (ev): -10.2376 -10.2375 -10.2162 -10.2162 -10.0919 -10.0919 -9.2786 -9.2786 -7.8800 -7.8786 -7.7894 -7.7877 -7.7137 -7.7133 -5.8935 -5.8926 -5.4713 -5.4711 -5.1582 -5.1569 -1.6510 -1.6494 -0.8606 -0.8563 -0.7512 -0.7508 -0.4507 -0.4355 -0.3793 -0.3669 -0.3259 -0.3223 -0.2009 -0.2000 -0.0590 -0.0431 0.2975 0.3068 1.0824 1.0870 k = 0.4432 0.4432 0.4432 ( 8948 PWs) bands (ev): -10.2318 -10.2318 -10.2065 -10.2065 -10.1098 -10.1098 -9.2591 -9.2591 -7.8771 -7.8757 -7.8025 -7.8008 -7.7534 -7.7531 -5.8193 -5.8184 -5.4726 -5.4724 -5.2016 -5.2003 -1.6632 -1.6619 -0.8131 -0.8081 -0.7398 -0.7383 -0.4150 -0.3995 -0.3736 -0.3623 -0.3179 -0.3158 -0.2104 -0.2102 -0.0736 -0.0576 0.2234 0.2324 1.0808 1.0808 k = 0.4545 0.4545 0.4545 ( 8954 PWs) bands (ev): -10.2248 -10.2247 -10.1986 -10.1986 -10.1268 -10.1268 -9.2418 -9.2418 -7.8736 -7.8721 -7.8145 -7.8128 -7.7872 -7.7870 -5.7466 -5.7457 -5.4736 -5.4734 -5.2492 -5.2479 -1.6732 -1.6722 -0.7724 -0.7670 -0.7290 -0.7265 -0.3797 -0.3643 -0.3573 -0.3481 -0.3091 -0.3084 -0.2205 -0.2193 -0.0915 -0.0756 0.1462 0.1555 1.0770 1.0793 k = 0.4659 0.4659 0.4659 ( 8981 PWs) bands (ev): -10.2165 -10.2165 -10.1925 -10.1925 -10.1429 -10.1428 -9.2276 -9.2276 -7.8693 -7.8678 -7.8254 -7.8237 -7.8144 -7.8143 -5.6757 -5.6746 -5.4743 -5.4742 -5.3007 -5.2994 -1.6811 -1.6804 -0.7413 -0.7358 -0.7192 -0.7158 -0.3447 -0.3312 -0.3293 -0.3237 -0.3000 -0.2994 -0.2306 -0.2262 -0.1117 -0.0962 0.0678 0.0776 1.0749 1.0778 k = 0.4773 0.4773 0.4773 ( 8999 PWs) bands (ev): -10.2071 -10.2070 -10.1882 -10.1881 -10.1579 -10.1578 -9.2168 -9.2168 -7.8643 -7.8628 -7.8359 -7.8343 -7.8337 -7.8335 -5.6067 -5.6056 -5.4748 -5.4747 -5.3558 -5.3545 -1.6868 -1.6863 -0.7205 -0.7156 -0.7110 -0.7072 -0.3128 -0.3028 -0.2972 -0.2898 -0.2882 -0.2878 -0.2385 -0.2249 -0.1320 -0.1178 -0.0101 0.0007 1.0741 1.0766 k = 0.4886 0.4886 0.4886 ( 9008 PWs) bands (ev): -10.1965 -10.1964 -10.1855 -10.1855 -10.1718 -10.1718 -9.2101 -9.2101 -7.8584 -7.8568 -7.8471 -7.8465 -7.8435 -7.8423 -5.5400 -5.5388 -5.4751 -5.4750 -5.4142 -5.4130 -1.6902 -1.6900 -0.7084 -0.7053 -0.7050 -0.7023 -0.2882 -0.2856 -0.2850 -0.2755 -0.2745 -0.2627 -0.2208 -0.1968 -0.1487 -0.1367 -0.0848 -0.0732 1.0741 1.0755 k = 0.5000 0.5000 0.5000 ( 9008 PWs) bands (ev): -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -9.2079 -9.2079 -7.8523 -7.8523 -7.8500 -7.8500 -7.8500 -7.8500 -5.4763 -5.4763 -5.4745 -5.4745 -5.4745 -5.4745 -1.6912 -1.6912 -0.7026 -0.7026 -0.7026 -0.7026 -0.2780 -0.2780 -0.2780 -0.2780 -0.2659 -0.2659 -0.1672 -0.1672 -0.1411 -0.1411 -0.1411 -0.1411 1.0746 1.0746 k = 0.5000 0.5000 0.5000 ( 9008 PWs) bands (ev): -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -9.2079 -9.2079 -7.8523 -7.8523 -7.8500 -7.8500 -7.8500 -7.8500 -5.4763 -5.4763 -5.4745 -5.4745 -5.4745 -5.4745 -1.6912 -1.6912 -0.7026 -0.7026 -0.7026 -0.7026 -0.2780 -0.2780 -0.2780 -0.2780 -0.2659 -0.2659 -0.1672 -0.1672 -0.1411 -0.1411 -0.1411 -0.1411 1.0746 1.0746 k = 0.4861 0.5000 0.4861 ( 9008 PWs) bands (ev): -10.1966 -10.1966 -10.1852 -10.1852 -10.1720 -10.1720 -9.2101 -9.2101 -7.8583 -7.8567 -7.8472 -7.8468 -7.8434 -7.8422 -5.5396 -5.5384 -5.4756 -5.4756 -5.4140 -5.4129 -1.6902 -1.6900 -0.7083 -0.7060 -0.7043 -0.7024 -0.2886 -0.2876 -0.2854 -0.2767 -0.2722 -0.2613 -0.2204 -0.1958 -0.1487 -0.1375 -0.0848 -0.0736 1.0740 1.0755 k = 0.4722 0.5000 0.4722 ( 8994 PWs) bands (ev): -10.2078 -10.2078 -10.1867 -10.1867 -10.1585 -10.1585 -9.2168 -9.2168 -7.8639 -7.8623 -7.8361 -7.8352 -7.8339 -7.8332 -5.6054 -5.6042 -5.4770 -5.4770 -5.3548 -5.3536 -1.6868 -1.6864 -0.7200 -0.7153 -0.7107 -0.7076 -0.3208 -0.3144 -0.3037 -0.3021 -0.2685 -0.2561 -0.2488 -0.2264 -0.1314 -0.1178 -0.0112 -0.0009 1.0739 1.0767 k = 0.4583 0.5000 0.4583 ( 8978 PWs) bands (ev): -10.2183 -10.2183 -10.1893 -10.1893 -10.1443 -10.1442 -9.2275 -9.2275 -7.8684 -7.8669 -7.8247 -7.8230 -7.8161 -7.8161 -5.6730 -5.6719 -5.4794 -5.4794 -5.2981 -5.2969 -1.6812 -1.6805 -0.7388 -0.7321 -0.7212 -0.7173 -0.3656 -0.3624 -0.3273 -0.3237 -0.2627 -0.2579 -0.2493 -0.2391 -0.1078 -0.0926 0.0643 0.0738 1.0743 1.0783 k = 0.4444 0.5000 0.4444 ( 8966 PWs) bands (ev): -10.2281 -10.2281 -10.1929 -10.1929 -10.1292 -10.1292 -9.2419 -9.2419 -7.8720 -7.8705 -7.8131 -7.8116 -7.7902 -7.7901 -5.7422 -5.7411 -5.4828 -5.4827 -5.2442 -5.2430 -1.6733 -1.6723 -0.7658 -0.7581 -0.7352 -0.7307 -0.4078 -0.4050 -0.3514 -0.3479 -0.2646 -0.2553 -0.2477 -0.2394 -0.0811 -0.0650 0.1396 0.1483 1.0755 1.0804 k = 0.4306 0.5000 0.4306 ( 8942 PWs) bands (ev): -10.2373 -10.2373 -10.1974 -10.1974 -10.1134 -10.1133 -9.2594 -9.2594 -7.8746 -7.8732 -7.8005 -7.7990 -7.7579 -7.7577 -5.8128 -5.8117 -5.4870 -5.4869 -5.1933 -5.1921 -1.6632 -1.6619 -0.8014 -0.7938 -0.7517 -0.7468 -0.4417 -0.4373 -0.3757 -0.3729 -0.2716 -0.2539 -0.2465 -0.2300 -0.0529 -0.0365 0.2131 0.2211 1.0776 1.0832 k = 0.4167 0.5000 0.4167 ( 8938 PWs) bands (ev): -10.2460 -10.2460 -10.2028 -10.2028 -10.0968 -10.0968 -9.2792 -9.2792 -7.8764 -7.8750 -7.7866 -7.7852 -7.7198 -7.7196 -5.8845 -5.8835 -5.4922 -5.4921 -5.1456 -5.1444 -1.6511 -1.6495 -0.8445 -0.8378 -0.7702 -0.7649 -0.4666 -0.4594 -0.3997 -0.3979 -0.2795 -0.2606 -0.2370 -0.2198 -0.0246 -0.0083 0.2835 0.2909 1.0810 1.0866 k = 0.4028 0.5000 0.4028 ( 8938 PWs) bands (ev): -10.2542 -10.2542 -10.2090 -10.2090 -10.0796 -10.0795 -9.3007 -9.3007 -7.8774 -7.8761 -7.7716 -7.7702 -7.6767 -7.6765 -5.9571 -5.9561 -5.4982 -5.4981 -5.1013 -5.1002 -1.6370 -1.6350 -0.8930 -0.8875 -0.7900 -0.7845 -0.4837 -0.4732 -0.4231 -0.4225 -0.2884 -0.2680 -0.2270 -0.2095 0.0033 0.0190 0.3494 0.3563 1.0859 1.0907 k = 0.3889 0.5000 0.3889 ( 8952 PWs) bands (ev): -10.2619 -10.2619 -10.2160 -10.2160 -10.0617 -10.0617 -9.3233 -9.3233 -7.8778 -7.8765 -7.7555 -7.7541 -7.6293 -7.6290 -6.0304 -6.0295 -5.5051 -5.5050 -5.0605 -5.0595 -1.6211 -1.6186 -0.9444 -0.9400 -0.8106 -0.8049 -0.4951 -0.4812 -0.4462 -0.4457 -0.2983 -0.2762 -0.2172 -0.1996 0.0300 0.0448 0.4097 0.4161 1.0925 1.0954 k = 0.3750 0.5000 0.3750 ( 8924 PWs) bands (ev): -10.2693 -10.2693 -10.2238 -10.2238 -10.0434 -10.0433 -9.3463 -9.3463 -7.8774 -7.8761 -7.7382 -7.7368 -7.5782 -7.5779 -6.1040 -6.1032 -5.5128 -5.5127 -5.0235 -5.0226 -1.6035 -1.6005 -0.9966 -0.9933 -0.8316 -0.8257 -0.5026 -0.4856 -0.4686 -0.4668 -0.3089 -0.2852 -0.2077 -0.1904 0.0549 0.0686 0.4633 0.4691 1.1003 1.1010 k = 0.3611 0.5000 0.3611 ( 8932 PWs) bands (ev): -10.2764 -10.2764 -10.2321 -10.2321 -10.0247 -10.0247 -9.3690 -9.3690 -7.8765 -7.8753 -7.7200 -7.7187 -7.5242 -7.5239 -6.1777 -6.1769 -5.5213 -5.5212 -4.9905 -4.9896 -1.5844 -1.5808 -1.0480 -1.0455 -0.8527 -0.8465 -0.5084 -0.4926 -0.4890 -0.4818 -0.3200 -0.2948 -0.1989 -0.1821 0.0775 0.0896 0.5095 0.5145 1.1055 1.1116 k = 0.3472 0.5000 0.3472 ( 8920 PWs) bands (ev): -10.2833 -10.2832 -10.2410 -10.2410 -10.0059 -10.0058 -9.3908 -9.3908 -7.8750 -7.8738 -7.7008 -7.6995 -7.4679 -7.4675 -6.2511 -6.2503 -5.5305 -5.5303 -4.9615 -4.9607 -1.5640 -1.5598 -1.0973 -1.0955 -0.8735 -0.8671 -0.5177 -0.5097 -0.5028 -0.4843 -0.3312 -0.3046 -0.1910 -0.1749 0.0973 0.1077 0.5478 0.5521 1.1110 1.1246 k = 0.3333 0.5000 0.3333 ( 8924 PWs) bands (ev): -10.2900 -10.2899 -10.2504 -10.2504 -9.9872 -9.9871 -9.4111 -9.4111 -7.8730 -7.8719 -7.6808 -7.6795 -7.4102 -7.4098 -6.3235 -6.3228 -5.5404 -5.5402 -4.9368 -4.9361 -1.5426 -1.5376 -1.1439 -1.1426 -0.8938 -0.8870 -0.5337 -0.5274 -0.5078 -0.4848 -0.3417 -0.3145 -0.1841 -0.1690 0.1139 0.1222 0.5784 0.5818 1.1170 1.1386 k = 0.3194 0.5000 0.3194 ( 8936 PWs) bands (ev): -10.2966 -10.2965 -10.2601 -10.2601 -9.9689 -9.9688 -9.4293 -9.4293 -7.8707 -7.8696 -7.6600 -7.6588 -7.3519 -7.3515 -6.3944 -6.3937 -5.5509 -5.5508 -4.9165 -4.9159 -1.5205 -1.5146 -1.1869 -1.1860 -0.9135 -0.9062 -0.5503 -0.5438 -0.5106 -0.4862 -0.3507 -0.3238 -0.1784 -0.1644 0.1270 0.1331 0.6016 0.6042 1.1234 1.1429 k = 0.3056 0.5000 0.3056 ( 8952 PWs) bands (ev): -10.3031 -10.3031 -10.2701 -10.2701 -9.9514 -9.9513 -9.4448 -9.4448 -7.8679 -7.8670 -7.6386 -7.6375 -7.2944 -7.2940 -6.4625 -6.4619 -5.5620 -5.5619 -4.9006 -4.9002 -1.4981 -1.4910 -1.2260 -1.2253 -0.9324 -0.9244 -0.5655 -0.5586 -0.5140 -0.4900 -0.3571 -0.3321 -0.1739 -0.1611 0.1363 0.1401 0.6183 0.6199 1.1301 1.1475 k = 0.2917 0.5000 0.2917 ( 8952 PWs) bands (ev): -10.3097 -10.3096 -10.2804 -10.2804 -9.9350 -9.9350 -9.4569 -9.4569 -7.8649 -7.8640 -7.6167 -7.6156 -7.2395 -7.2391 -6.5263 -6.5258 -5.5736 -5.5735 -4.8893 -4.8889 -1.4756 -1.4672 -1.2608 -1.2601 -0.9503 -0.9415 -0.5787 -0.5713 -0.5188 -0.4971 -0.3603 -0.3387 -0.1706 -0.1591 0.1419 0.1432 0.6293 0.6299 1.1374 1.1526 k = 0.2778 0.5000 0.2778 ( 8944 PWs) bands (ev): -10.3163 -10.3162 -10.2907 -10.2907 -9.9204 -9.9204 -9.4650 -9.4650 -7.8616 -7.8607 -7.5944 -7.5934 -7.1899 -7.1896 -6.5830 -6.5826 -5.5857 -5.5855 -4.8825 -4.8823 -1.4535 -1.4435 -1.2910 -1.2901 -0.9673 -0.9574 -0.5897 -0.5818 -0.5257 -0.5078 -0.3599 -0.3432 -0.1686 -0.1583 0.1425 0.1437 0.6347 0.6352 1.1450 1.1583 k = 0.2639 0.5000 0.2639 ( 8950 PWs) bands (ev): -10.3230 -10.3229 -10.3011 -10.3011 -9.9078 -9.9077 -9.4687 -9.4687 -7.8581 -7.8573 -7.5719 -7.5709 -7.1503 -7.1500 -6.6281 -6.6278 -5.5981 -5.5979 -4.8803 -4.8802 -1.4324 -1.4203 -1.3166 -1.3151 -0.9832 -0.9722 -0.5981 -0.5897 -0.5350 -0.5218 -0.3563 -0.3454 -0.1677 -0.1588 0.1382 0.1418 0.6351 0.6366 1.1529 1.1645 k = 0.2500 0.5000 0.2500 ( 8938 PWs) bands (ev): -10.3298 -10.3297 -10.3114 -10.3114 -9.8975 -9.8975 -9.4676 -9.4676 -7.8544 -7.8536 -7.5492 -7.5482 -7.1269 -7.1267 -6.6554 -6.6553 -5.6108 -5.6106 -4.8826 -4.8826 -1.4129 -1.3979 -1.3374 -1.3345 -0.9982 -0.9858 -0.6037 -0.5948 -0.5467 -0.5383 -0.3504 -0.3453 -0.1679 -0.1604 0.1307 0.1366 0.6314 0.6340 1.1612 1.1711 k = 0.2361 0.5000 0.2361 ( 8928 PWs) bands (ev): -10.3367 -10.3366 -10.3217 -10.3217 -9.8898 -9.8897 -9.4615 -9.4615 -7.8506 -7.8499 -7.5265 -7.5255 -7.1254 -7.1254 -6.6593 -6.6592 -5.6237 -5.6235 -4.8896 -4.8894 -1.3964 -1.3767 -1.3534 -1.3474 -1.0122 -0.9984 -0.6061 -0.5970 -0.5606 -0.5565 -0.3433 -0.3428 -0.1691 -0.1629 0.1202 0.1284 0.6239 0.6276 1.1697 1.1780 k = 0.2222 0.5000 0.2222 ( 8942 PWs) bands (ev): -10.3437 -10.3437 -10.3317 -10.3317 -9.8845 -9.8845 -9.4505 -9.4505 -7.8468 -7.8461 -7.5039 -7.5031 -7.1467 -7.1466 -6.6393 -6.6389 -5.6367 -5.6365 -4.9009 -4.9006 -1.3861 -1.3652 -1.3565 -1.3507 -1.0253 -1.0102 -0.6055 -0.5968 -0.5760 -0.5750 -0.3399 -0.3343 -0.1711 -0.1662 0.1071 0.1174 0.6128 0.6177 1.1784 1.1852 k = 0.2083 0.5000 0.2083 ( 8954 PWs) bands (ev): -10.3508 -10.3508 -10.3415 -10.3415 -9.8815 -9.8814 -9.4351 -9.4351 -7.8429 -7.8423 -7.4817 -7.4809 -7.1853 -7.1851 -6.6004 -6.5999 -5.6498 -5.6495 -4.9166 -4.9161 -1.3831 -1.3716 -1.3438 -1.3387 -1.0378 -1.0212 -0.6029 -0.6021 -0.5911 -0.5852 -0.3354 -0.3253 -0.1738 -0.1702 0.0919 0.1042 0.5983 0.6044 1.1871 1.1926 k = 0.1944 0.5000 0.1944 ( 8946 PWs) bands (ev): -10.3580 -10.3579 -10.3509 -10.3509 -9.8803 -9.8803 -9.4157 -9.4156 -7.8391 -7.8385 -7.4599 -7.4591 -7.2345 -7.2343 -6.5492 -6.5486 -5.6627 -5.6625 -4.9362 -4.9357 -1.3817 -1.3737 -1.3324 -1.3223 -1.0498 -1.0318 -0.6206 -0.6130 -0.5908 -0.5791 -0.3305 -0.3165 -0.1771 -0.1747 0.0749 0.0889 0.5807 0.5879 1.1958 1.2001 k = 0.1806 0.5000 0.1806 ( 8946 PWs) bands (ev): -10.3651 -10.3650 -10.3600 -10.3600 -9.8806 -9.8805 -9.3929 -9.3929 -7.8353 -7.8347 -7.4387 -7.4380 -7.2896 -7.2893 -6.4906 -6.4899 -5.6755 -5.6753 -4.9598 -4.9592 -1.3779 -1.3717 -1.3207 -1.3078 -1.0613 -1.0421 -0.6412 -0.6309 -0.5799 -0.5674 -0.3256 -0.3081 -0.1808 -0.1796 0.0563 0.0721 0.5602 0.5686 1.2043 1.2074 k = 0.1667 0.5000 0.1667 ( 8968 PWs) bands (ev): -10.3721 -10.3720 -10.3686 -10.3686 -9.8818 -9.8817 -9.3675 -9.3675 -7.8316 -7.8311 -7.4183 -7.4176 -7.3473 -7.3471 -6.4276 -6.4269 -5.6880 -5.6877 -4.9871 -4.9864 -1.3710 -1.3656 -1.3097 -1.2948 -1.0727 -1.0524 -0.6621 -0.6495 -0.5653 -0.5521 -0.3211 -0.3006 -0.1848 -0.1846 0.0367 0.0539 0.5372 0.5466 1.2125 1.2145 k = 0.1528 0.5000 0.1528 ( 8942 PWs) bands (ev): -10.3790 -10.3789 -10.3767 -10.3767 -9.8837 -9.8836 -9.3402 -9.3401 -7.8280 -7.8276 -7.4058 -7.4054 -7.3986 -7.3979 -6.3622 -6.3614 -5.7000 -5.6998 -5.0178 -5.0170 -1.3608 -1.3560 -1.2995 -1.2833 -1.0839 -1.0627 -0.6828 -0.6683 -0.5477 -0.5337 -0.3172 -0.2942 -0.1896 -0.1889 0.0162 0.0348 0.5123 0.5227 1.2203 1.2213 k = 0.1389 0.5000 0.1389 ( 8938 PWs) bands (ev): -10.3856 -10.3855 -10.3843 -10.3843 -9.8859 -9.8858 -9.3115 -9.3115 -7.8246 -7.8242 -7.4632 -7.4630 -7.3802 -7.3796 -6.2956 -6.2947 -5.7115 -5.7113 -5.0517 -5.0508 -1.3476 -1.3431 -1.2899 -1.2729 -1.0951 -1.0732 -0.7031 -0.6871 -0.5275 -0.5129 -0.3143 -0.2894 -0.1945 -0.1930 -0.0049 0.0149 0.4863 0.4975 1.2276 1.2277 k = 0.1250 0.5000 0.1250 ( 8930 PWs) bands (ev): -10.3919 -10.3919 -10.3913 -10.3913 -9.8883 -9.8882 -9.2823 -9.2823 -7.8215 -7.8211 -7.5190 -7.5187 -7.3629 -7.3624 -6.2285 -6.2276 -5.7224 -5.7222 -5.0884 -5.0874 -1.3320 -1.3275 -1.2806 -1.2634 -1.1063 -1.0839 -0.7228 -0.7057 -0.5053 -0.4900 -0.3125 -0.2863 -0.1992 -0.1969 -0.0263 -0.0055 0.4599 0.4716 1.2334 1.2343 k = 0.1111 0.5000 0.1111 ( 8926 PWs) bands (ev): -10.3979 -10.3978 -10.3977 -10.3977 -9.8906 -9.8905 -9.2532 -9.2531 -7.8185 -7.8182 -7.5721 -7.5719 -7.3469 -7.3465 -6.1619 -6.1609 -5.7325 -5.7324 -5.1276 -5.1266 -1.3147 -1.3098 -1.2712 -1.2546 -1.1176 -1.0948 -0.7418 -0.7240 -0.4816 -0.4659 -0.3120 -0.2851 -0.2035 -0.2007 -0.0479 -0.0262 0.4340 0.4460 1.2384 1.2401 k = 0.0972 0.5000 0.0972 ( 8926 PWs) bands (ev): -10.4034 -10.4034 -10.4033 -10.4032 -9.8927 -9.8927 -9.2248 -9.2248 -7.8159 -7.8156 -7.6217 -7.6215 -7.3324 -7.3320 -6.0961 -6.0952 -5.7418 -5.7417 -5.1689 -5.1678 -1.2969 -1.2905 -1.2609 -1.2461 -1.1288 -1.1058 -0.7599 -0.7419 -0.4571 -0.4409 -0.3125 -0.2859 -0.2076 -0.2042 -0.0692 -0.0470 0.4095 0.4214 1.2426 1.2449 k = 0.0833 0.5000 0.0833 ( 8922 PWs) bands (ev): -10.4084 -10.4084 -10.4082 -10.4081 -9.8947 -9.8946 -9.1979 -9.1979 -7.8135 -7.8133 -7.6671 -7.6669 -7.3196 -7.3193 -6.0321 -6.0311 -5.7501 -5.7500 -5.2116 -5.2106 -1.2803 -1.2705 -1.2487 -1.2376 -1.1399 -1.1169 -0.7769 -0.7592 -0.4322 -0.4159 -0.3140 -0.2885 -0.2112 -0.2074 -0.0902 -0.0677 0.3872 0.3985 1.2460 1.2487 k = 0.0694 0.5000 0.0694 ( 8920 PWs) bands (ev): -10.4126 -10.4126 -10.4124 -10.4124 -9.8964 -9.8963 -9.1733 -9.1733 -7.8115 -7.8113 -7.7073 -7.7072 -7.3085 -7.3082 -5.9704 -5.9695 -5.7573 -5.7572 -5.2552 -5.2541 -1.2661 -1.2510 -1.2340 -1.2289 -1.1508 -1.1280 -0.7925 -0.7757 -0.4076 -0.3914 -0.3160 -0.2927 -0.2143 -0.2103 -0.1103 -0.0880 0.3678 0.3781 1.2485 1.2513 k = 0.0556 0.5000 0.0556 ( 8932 PWs) bands (ev): -10.4162 -10.4162 -10.4160 -10.4160 -9.8977 -9.8977 -9.1518 -9.1518 -7.8098 -7.8097 -7.7418 -7.7417 -7.2992 -7.2990 -5.9125 -5.9116 -5.7633 -5.7632 -5.2983 -5.2973 -1.2544 -1.2337 -1.2193 -1.2179 -1.1610 -1.1389 -0.8062 -0.7912 -0.3839 -0.3683 -0.3182 -0.2980 -0.2171 -0.2130 -0.1290 -0.1077 0.3518 0.3607 1.2503 1.2528 k = 0.0417 0.5000 0.0417 ( 8920 PWs) bands (ev): -10.4189 -10.4189 -10.4188 -10.4188 -9.8988 -9.8988 -9.1340 -9.1340 -7.8085 -7.8084 -7.7695 -7.7695 -7.2919 -7.2918 -5.8600 -5.8592 -5.7681 -5.7680 -5.3391 -5.3382 -1.2442 -1.2212 -1.2077 -1.2025 -1.1701 -1.1497 -0.8175 -0.8051 -0.3619 -0.3476 -0.3198 -0.3039 -0.2196 -0.2157 -0.1453 -0.1262 0.3394 0.3465 1.2515 1.2535 k = 0.0278 0.5000 0.0278 ( 8922 PWs) bands (ev): -10.4209 -10.4209 -10.4209 -10.4208 -9.8996 -9.8996 -9.1207 -9.1207 -7.8076 -7.8075 -7.7900 -7.7899 -7.2867 -7.2865 -5.8161 -5.8155 -5.7716 -5.7715 -5.3746 -5.3739 -1.2347 -1.2141 -1.1964 -1.1899 -1.1764 -1.1602 -0.8256 -0.8167 -0.3426 -0.3310 -0.3205 -0.3096 -0.2216 -0.2185 -0.1577 -0.1425 0.3309 0.3358 1.2523 1.2537 k = 0.0139 0.5000 0.0139 ( 8926 PWs) bands (ev): -10.4221 -10.4221 -10.4221 -10.4221 -9.9000 -9.9000 -9.1125 -9.1125 -7.8071 -7.8071 -7.8023 -7.8023 -7.2835 -7.2834 -5.7857 -5.7853 -5.7736 -5.7735 -5.3999 -5.3995 -1.2258 -1.2131 -1.1876 -1.1817 -1.1780 -1.1701 -0.8298 -0.8252 -0.3280 -0.3206 -0.3197 -0.3148 -0.2229 -0.2213 -0.1640 -0.1554 0.3264 0.3289 1.2529 1.2535 k = 0.0000 0.5000-0.0000 ( 8930 PWs) bands (ev): -10.4225 -10.4225 -10.4225 -10.4225 -9.9002 -9.9002 -9.1097 -9.1097 -7.8077 -7.8077 -7.8058 -7.8058 -7.2824 -7.2824 -5.7751 -5.7751 -5.7735 -5.7735 -5.4091 -5.4091 -1.2180 -1.2180 -1.1797 -1.1797 -1.1777 -1.1777 -0.8297 -0.8297 -0.3198 -0.3198 -0.3179 -0.3179 -0.2230 -0.2230 -0.1631 -0.1631 0.3257 0.3257 1.2533 1.2533 k = 0.5000 0.5000-0.0000 ( 8956 PWs) bands (ev): -10.4070 -10.4070 -10.0347 -10.0347 -9.8546 -9.8546 -9.8545 -9.8545 -7.5718 -7.5718 -7.5469 -7.5469 -6.7350 -6.7350 -6.5809 -6.5809 -6.5794 -6.5794 -4.4485 -4.4485 -1.5510 -1.5510 -1.2015 -1.2015 -1.1741 -1.1741 -0.7993 -0.7993 -0.7851 -0.7851 -0.1892 -0.1892 -0.0799 -0.0799 0.3985 0.3985 0.9273 0.9273 1.0527 1.0527 k = 0.5000 0.5000 0.0200 ( 8920 PWs) bands (ev): -10.4065 -10.4065 -10.0349 -10.0349 -9.8802 -9.8801 -9.8281 -9.8280 -7.5745 -7.5742 -7.5478 -7.5477 -6.7310 -6.7307 -6.6501 -6.6487 -6.5121 -6.5105 -4.4507 -4.4507 -1.5481 -1.5478 -1.2241 -1.1981 -1.1793 -1.1508 -0.8272 -0.8149 -0.7691 -0.7532 -0.1908 -0.1889 -0.0814 -0.0796 0.3987 0.4004 0.9271 0.9292 1.0193 1.0392 k = 0.5000 0.5000 0.0400 ( 8920 PWs) bands (ev): -10.4051 -10.4051 -10.0354 -10.0354 -9.9048 -9.9047 -9.8007 -9.8006 -7.5820 -7.5814 -7.5506 -7.5505 -6.7203 -6.7188 -6.7181 -6.7175 -6.4437 -6.4421 -4.4573 -4.4573 -1.5393 -1.5386 -1.2472 -1.2229 -1.1572 -1.1279 -0.8523 -0.8422 -0.7370 -0.7197 -0.1937 -0.1899 -0.0842 -0.0806 0.4009 0.4042 0.9286 0.9326 0.9817 1.0025 k = 0.5000 0.5000 0.0600 ( 8928 PWs) bands (ev): -10.4028 -10.4028 -10.0363 -10.0362 -9.9285 -9.9283 -9.7725 -9.7723 -7.5938 -7.5930 -7.5553 -7.5550 -6.7890 -6.7876 -6.6991 -6.6983 -6.3761 -6.3745 -4.4682 -4.4682 -1.5246 -1.5235 -1.2710 -1.2487 -1.1351 -1.1054 -0.8742 -0.8666 -0.7035 -0.6851 -0.1977 -0.1922 -0.0881 -0.0828 0.4050 0.4099 0.9318 0.9362 0.9402 0.9634 k = 0.5000 0.5000 0.0800 ( 8936 PWs) bands (ev): -10.3996 -10.3996 -10.0375 -10.0375 -9.9511 -9.9510 -9.7434 -9.7433 -7.6093 -7.6083 -7.5616 -7.5614 -6.8582 -6.8568 -6.6723 -6.6713 -6.3094 -6.3077 -4.4834 -4.4834 -1.5042 -1.5026 -1.2953 -1.2754 -1.1129 -1.0830 -0.8927 -0.8877 -0.6692 -0.6498 -0.2027 -0.1955 -0.0932 -0.0862 0.4108 0.4170 0.8948 0.9133 0.9367 0.9484 k = 0.5000 0.5000 0.1000 ( 8912 PWs) bands (ev): -10.3955 -10.3955 -10.0391 -10.0391 -9.9728 -9.9726 -9.7136 -9.7135 -7.6276 -7.6264 -7.5697 -7.5694 -6.9270 -6.9257 -6.6394 -6.6383 -6.2438 -6.2421 -4.5027 -4.5027 -1.4784 -1.4761 -1.3202 -1.3030 -1.0905 -1.0605 -0.9076 -0.9053 -0.6345 -0.6143 -0.2085 -0.1998 -0.0992 -0.0907 0.4179 0.4252 0.8460 0.8663 0.9430 0.9555 k = 0.5000 0.5000 0.1200 ( 8924 PWs) bands (ev): -10.3905 -10.3905 -10.0412 -10.0411 -9.9934 -9.9933 -9.6831 -9.6830 -7.6479 -7.6465 -7.5794 -7.5790 -6.9953 -6.9941 -6.6013 -6.5999 -6.1795 -6.1778 -4.5260 -4.5260 -1.4477 -1.4441 -1.3452 -1.3313 -1.0678 -1.0379 -0.9192 -0.9188 -0.5998 -0.5790 -0.2149 -0.2049 -0.1061 -0.0962 0.4258 0.4341 0.7940 0.8149 0.9505 0.9648 k = 0.5000 0.5000 0.1400 ( 8916 PWs) bands (ev): -10.3846 -10.3846 -10.0436 -10.0436 -10.0130 -10.0129 -9.6520 -9.6519 -7.6694 -7.6679 -7.5905 -7.5900 -7.0629 -7.0618 -6.5585 -6.5571 -6.1167 -6.1149 -4.5532 -4.5531 -1.4152 -1.4068 -1.3673 -1.3601 -1.0447 -1.0151 -0.9295 -0.9264 -0.5657 -0.5443 -0.2217 -0.2105 -0.1139 -0.1026 0.4341 0.4430 0.7392 0.7606 0.9592 0.9753 k = 0.5000 0.5000 0.1600 ( 8904 PWs) bands (ev): -10.3779 -10.3779 -10.0466 -10.0465 -10.0315 -10.0314 -9.6203 -9.6202 -7.6915 -7.6899 -7.6030 -7.6024 -7.1296 -7.1285 -6.5119 -6.5104 -6.0556 -6.0538 -4.5839 -4.5838 -1.4090 -1.3891 -1.3646 -1.3583 -1.0213 -0.9921 -0.9360 -0.9305 -0.5324 -0.5105 -0.2287 -0.2164 -0.1222 -0.1097 0.4421 0.4513 0.6820 0.7037 0.9687 0.9866 k = 0.5000 0.5000 0.1800 ( 8912 PWs) bands (ev): -10.3705 -10.3705 -10.0500 -10.0499 -10.0490 -10.0489 -9.5883 -9.5882 -7.7136 -7.7119 -7.6166 -7.6160 -7.1952 -7.1942 -6.4620 -6.4604 -5.9964 -5.9946 -4.6181 -4.6180 -1.4317 -1.4180 -1.3176 -1.3159 -0.9976 -0.9689 -0.9388 -0.9311 -0.5003 -0.4782 -0.2357 -0.2225 -0.1311 -0.1174 0.4491 0.4584 0.6229 0.6447 0.9789 0.9985 k = 0.5000 0.5000 0.2000 ( 8900 PWs) bands (ev): -10.3622 -10.3622 -10.0655 -10.0653 -10.0539 -10.0539 -9.5559 -9.5558 -7.7351 -7.7334 -7.6313 -7.6306 -7.2595 -7.2585 -6.4093 -6.4077 -5.9393 -5.9376 -4.6556 -4.6554 -1.4575 -1.4466 -1.2662 -1.2657 -0.9735 -0.9455 -0.9382 -0.9284 -0.4699 -0.4475 -0.2426 -0.2286 -0.1404 -0.1257 0.4543 0.4632 0.5621 0.5841 0.9895 1.0107 k = 0.5000 0.5000 0.2200 ( 8924 PWs) bands (ev): -10.3533 -10.3533 -10.0808 -10.0807 -10.0585 -10.0584 -9.5234 -9.5233 -7.7558 -7.7540 -7.6469 -7.6461 -7.3222 -7.3213 -6.3543 -6.3527 -5.8846 -5.8829 -4.6961 -4.6958 -1.4834 -1.4745 -1.2107 -1.2107 -0.9493 -0.9341 -0.9227 -0.9221 -0.4413 -0.4187 -0.2492 -0.2345 -0.1499 -0.1343 0.4567 0.4648 0.5004 0.5223 1.0002 1.0230 k = 0.5000 0.5000 0.2400 ( 8932 PWs) bands (ev): -10.3437 -10.3437 -10.0952 -10.0951 -10.0636 -10.0635 -9.4909 -9.4908 -7.7752 -7.7734 -7.6631 -7.6623 -7.3832 -7.3823 -6.2973 -6.2956 -5.8324 -5.8308 -4.7394 -4.7391 -1.5089 -1.5014 -1.1517 -1.1514 -0.9269 -0.9248 -0.9140 -0.8986 -0.4149 -0.3923 -0.2554 -0.2400 -0.1596 -0.1432 0.4371 0.4553 0.4598 0.4631 1.0108 1.0352 k = 0.5000 0.5000 0.2600 ( 8944 PWs) bands (ev): -10.3334 -10.3334 -10.1084 -10.1083 -10.0693 -10.0692 -9.4586 -9.4585 -7.7932 -7.7914 -7.6799 -7.6790 -7.4421 -7.4413 -6.2386 -6.2369 -5.7830 -5.7814 -4.7854 -4.7850 -1.5334 -1.5272 -1.0890 -1.0888 -0.9165 -0.9025 -0.9003 -0.8753 -0.3908 -0.3683 -0.2610 -0.2452 -0.1694 -0.1522 0.3746 0.3969 0.4490 0.4551 1.0211 1.0470 k = 0.5000 0.5000 0.2800 ( 8960 PWs) bands (ev): -10.3226 -10.3226 -10.1206 -10.1205 -10.0756 -10.0755 -9.4268 -9.4267 -7.8095 -7.8076 -7.6970 -7.6961 -7.4986 -7.4979 -6.1785 -6.1768 -5.7366 -5.7351 -4.8338 -4.8333 -1.5568 -1.5517 -1.0232 -1.0231 -0.9032 -0.8884 -0.8757 -0.8523 -0.3693 -0.3470 -0.2661 -0.2498 -0.1791 -0.1612 0.3121 0.3342 0.4365 0.4410 1.0308 1.0583 k = 0.5000 0.5000 0.3000 ( 8940 PWs) bands (ev): -10.3113 -10.3113 -10.1317 -10.1317 -10.0825 -10.0824 -9.3956 -9.3956 -7.8238 -7.8220 -7.7142 -7.7132 -7.5525 -7.5518 -6.1171 -6.1154 -5.6934 -5.6919 -4.8844 -4.8839 -1.5788 -1.5746 -0.9551 -0.9549 -0.8868 -0.8719 -0.8509 -0.8299 -0.3503 -0.3285 -0.2704 -0.2538 -0.1886 -0.1702 0.2502 0.2721 0.4170 0.4195 1.0399 1.0689 k = 0.5000 0.5000 0.3200 ( 8936 PWs) bands (ev): -10.2995 -10.2995 -10.1418 -10.1417 -10.0901 -10.0900 -9.3655 -9.3654 -7.8362 -7.8344 -7.7313 -7.7302 -7.6033 -7.6027 -6.0547 -6.0531 -5.6535 -5.6522 -4.9371 -4.9365 -1.5992 -1.5957 -0.8877 -0.8867 -0.8643 -0.8533 -0.8246 -0.8082 -0.3339 -0.3127 -0.2740 -0.2571 -0.1979 -0.1789 0.1897 0.2112 0.3895 0.3901 1.0480 1.0787 k = 0.5000 0.5000 0.3400 ( 8944 PWs) bands (ev): -10.2873 -10.2873 -10.1508 -10.1507 -10.0984 -10.0983 -9.3367 -9.3367 -7.8465 -7.8446 -7.7482 -7.7471 -7.6508 -7.6502 -5.9916 -5.9900 -5.6173 -5.6161 -4.9916 -4.9910 -1.6179 -1.6151 -0.8524 -0.8329 -0.8276 -0.8055 -0.7877 -0.7876 -0.3202 -0.2998 -0.2769 -0.2597 -0.2068 -0.1873 0.1310 0.1519 0.3525 0.3537 1.0551 1.0875 k = 0.5000 0.5000 0.3600 ( 8952 PWs) bands (ev): -10.2748 -10.2748 -10.1588 -10.1587 -10.1073 -10.1072 -9.3097 -9.3097 -7.8546 -7.8528 -7.7646 -7.7634 -7.6943 -7.6938 -5.9278 -5.9262 -5.5848 -5.5837 -5.0479 -5.0472 -1.6347 -1.6324 -0.8293 -0.8112 -0.7947 -0.7684 -0.7310 -0.7238 -0.3088 -0.2896 -0.2789 -0.2616 -0.2153 -0.1952 0.0748 0.0950 0.3069 0.3098 1.0610 1.0953 k = 0.5000 0.5000 0.3800 ( 8948 PWs) bands (ev): -10.2621 -10.2621 -10.1656 -10.1656 -10.1168 -10.1167 -9.2849 -9.2849 -7.8605 -7.8588 -7.7804 -7.7791 -7.7335 -7.7331 -5.8635 -5.8620 -5.5563 -5.5553 -5.1057 -5.1049 -1.6495 -1.6477 -0.8060 -0.7888 -0.7724 -0.7509 -0.6541 -0.6495 -0.2997 -0.2820 -0.2802 -0.2628 -0.2231 -0.2025 0.0221 0.0412 0.2540 0.2584 1.0655 1.0994 k = 0.5000 0.5000 0.4000 ( 8968 PWs) bands (ev): -10.2492 -10.2492 -10.1715 -10.1714 -10.1269 -10.1268 -9.2628 -9.2628 -7.8643 -7.8626 -7.7953 -7.7940 -7.7679 -7.7675 -5.7989 -5.7974 -5.5319 -5.5310 -5.1648 -5.1640 -1.6621 -1.6607 -0.7825 -0.7665 -0.7535 -0.7356 -0.5761 -0.5727 -0.2925 -0.2806 -0.2765 -0.2633 -0.2302 -0.2089 -0.0263 -0.0086 0.1947 0.2004 1.0689 1.0905 k = 0.5000 0.5000 0.4200 ( 8976 PWs) bands (ev): -10.2362 -10.2362 -10.1762 -10.1762 -10.1375 -10.1374 -9.2438 -9.2438 -7.8659 -7.8642 -7.8093 -7.8079 -7.7969 -7.7966 -5.7341 -5.7327 -5.5117 -5.5110 -5.2252 -5.2243 -1.6726 -1.6715 -0.7597 -0.7453 -0.7373 -0.7227 -0.4976 -0.4954 -0.2869 -0.2803 -0.2731 -0.2632 -0.2363 -0.2140 -0.0690 -0.0532 0.1301 0.1369 1.0712 1.0842 k = 0.5000 0.5000 0.4400 ( 8968 PWs) bands (ev): -10.2232 -10.2231 -10.1799 -10.1799 -10.1487 -10.1486 -9.2285 -9.2285 -7.8653 -7.8636 -7.8225 -7.8205 -7.8201 -7.8194 -5.6692 -5.6678 -5.4958 -5.4953 -5.2866 -5.2856 -1.6808 -1.6800 -0.7387 -0.7268 -0.7239 -0.7127 -0.4199 -0.4193 -0.2827 -0.2794 -0.2712 -0.2628 -0.2404 -0.2167 -0.1047 -0.0913 0.0614 0.0691 1.0726 1.0799 k = 0.5000 0.5000 0.4600 ( 9000 PWs) bands (ev): -10.2102 -10.2102 -10.1826 -10.1826 -10.1603 -10.1602 -9.2172 -9.2172 -7.8627 -7.8610 -7.8373 -7.8370 -7.8330 -7.8320 -5.6045 -5.6031 -5.4844 -5.4840 -5.3489 -5.3479 -1.6867 -1.6862 -0.7211 -0.7135 -0.7124 -0.7058 -0.3484 -0.3464 -0.2795 -0.2780 -0.2704 -0.2623 -0.2397 -0.2136 -0.1317 -0.1210 -0.0103 -0.0015 1.0734 1.0773 k = 0.5000 0.5000 0.4800 ( 9008 PWs) bands (ev): -10.1973 -10.1973 -10.1842 -10.1841 -10.1723 -10.1723 -9.2102 -9.2102 -7.8582 -7.8565 -7.8476 -7.8473 -7.8430 -7.8418 -5.5399 -5.5387 -5.4775 -5.4773 -5.4120 -5.4109 -1.6902 -1.6899 -0.7085 -0.7063 -0.7040 -0.7024 -0.2957 -0.2930 -0.2774 -0.2768 -0.2697 -0.2627 -0.2192 -0.1928 -0.1488 -0.1401 -0.0829 -0.0730 1.0740 1.0756 k = 0.5000 0.5000 0.5000 ( 9008 PWs) bands (ev): -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -10.1847 -9.2079 -9.2079 -7.8523 -7.8523 -7.8500 -7.8500 -7.8500 -7.8500 -5.4763 -5.4763 -5.4745 -5.4745 -5.4745 -5.4745 -1.6912 -1.6912 -0.7026 -0.7026 -0.7026 -0.7026 -0.2780 -0.2780 -0.2780 -0.2780 -0.2659 -0.2659 -0.1672 -0.1672 -0.1411 -0.1411 -0.1411 -0.1411 1.0746 1.0746 Writing output data file PH3.save init_run : 0.71s CPU 0.42s WALL ( 1 calls) electrons : 215.58s CPU 157.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 215.58s CPU 157.27s 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 : 0.24s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 197 calls) cegterg : 181.42s CPU 137.02s WALL ( 266 calls) Called by sum_band: Called by *egterg: h_psi : 137.41s CPU 92.68s WALL ( 4617 calls) s_psi : 5.91s CPU 4.16s WALL ( 4617 calls) g_psi : 0.19s CPU 0.13s WALL ( 4154 calls) cdiaghg : 50.74s CPU 43.33s WALL ( 4351 calls) cegterg:over : 6.00s CPU 4.68s WALL ( 4154 calls) cegterg:upda : 4.34s CPU 3.39s WALL ( 4154 calls) cegterg:last : 2.09s CPU 1.86s WALL ( 801 calls) cdiaghg:chol : 2.08s CPU 1.90s WALL ( 4351 calls) cdiaghg:inve : 0.85s CPU 0.72s WALL ( 4351 calls) cdiaghg:para : 2.72s CPU 2.33s WALL ( 8702 calls) Called by h_psi: h_psi:vloc : 125.00s CPU 83.75s WALL ( 4617 calls) h_psi:vnl : 12.23s CPU 8.82s WALL ( 4617 calls) add_vuspsi : 6.68s CPU 4.64s WALL ( 4617 calls) General routines calbec : 5.50s CPU 4.16s WALL ( 4617 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 121.80s CPU 81.53s WALL ( 391320 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.28s CPU 0.43s WALL ( 394 calls) Parallel routines fft_scatter : 70.77s CPU 51.10s WALL ( 391343 calls) PWSCF : 3m53.99s CPU 3m 9.03s WALL This run was terminated on: 23:20:19 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=