Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:40 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./H4BrN.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 26 8 1215 592 101 Max 42 27 10 1222 606 104 Sum 1489 949 293 43819 21631 3695 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 451.6215 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.672288 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d 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 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 Dense grid: 43819 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21631 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 158, 24) NL pseudopotentials 0.04 Mb ( 79, 36) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1217) G-vector shells 0.00 Mb ( 298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 158, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 36, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./H4BrN.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.7 secs Computing kpt #: 22 total cpu time spent up to now is 5.9 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.5 secs Computing kpt #: 26 total cpu time spent up to now is 6.8 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.3 secs Computing kpt #: 30 total cpu time spent up to now is 7.5 secs Computing kpt #: 31 total cpu time spent up to now is 7.7 secs Computing kpt #: 32 total cpu time spent up to now is 7.9 secs Computing kpt #: 33 total cpu time spent up to now is 8.1 secs Computing kpt #: 34 total cpu time spent up to now is 8.3 secs Computing kpt #: 35 total cpu time spent up to now is 8.6 secs Computing kpt #: 36 total cpu time spent up to now is 8.8 secs Computing kpt #: 37 total cpu time spent up to now is 9.0 secs Computing kpt #: 38 total cpu time spent up to now is 9.2 secs Computing kpt #: 39 total cpu time spent up to now is 9.5 secs Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 10.0 secs Computing kpt #: 42 total cpu time spent up to now is 10.2 secs Computing kpt #: 43 total cpu time spent up to now is 10.4 secs Computing kpt #: 44 total cpu time spent up to now is 10.6 secs Computing kpt #: 45 total cpu time spent up to now is 10.8 secs Computing kpt #: 46 total cpu time spent up to now is 11.0 secs Computing kpt #: 47 total cpu time spent up to now is 11.2 secs Computing kpt #: 48 total cpu time spent up to now is 11.4 secs Computing kpt #: 49 total cpu time spent up to now is 11.6 secs Computing kpt #: 50 total cpu time spent up to now is 11.8 secs Computing kpt #: 51 total cpu time spent up to now is 12.0 secs Computing kpt #: 52 total cpu time spent up to now is 12.2 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.6 secs Computing kpt #: 55 total cpu time spent up to now is 12.8 secs Computing kpt #: 56 total cpu time spent up to now is 13.0 secs Computing kpt #: 57 total cpu time spent up to now is 13.2 secs Computing kpt #: 58 total cpu time spent up to now is 13.3 secs Computing kpt #: 59 total cpu time spent up to now is 13.5 secs Computing kpt #: 60 total cpu time spent up to now is 13.7 secs Computing kpt #: 61 total cpu time spent up to now is 13.8 secs Computing kpt #: 62 total cpu time spent up to now is 14.0 secs Computing kpt #: 63 total cpu time spent up to now is 14.2 secs Computing kpt #: 64 total cpu time spent up to now is 14.3 secs Computing kpt #: 65 total cpu time spent up to now is 14.5 secs Computing kpt #: 66 total cpu time spent up to now is 14.6 secs Computing kpt #: 67 total cpu time spent up to now is 14.8 secs Computing kpt #: 68 total cpu time spent up to now is 15.0 secs Computing kpt #: 69 total cpu time spent up to now is 15.1 secs Computing kpt #: 70 total cpu time spent up to now is 15.3 secs Computing kpt #: 71 total cpu time spent up to now is 15.4 secs Computing kpt #: 72 total cpu time spent up to now is 15.6 secs Computing kpt #: 73 total cpu time spent up to now is 15.7 secs Computing kpt #: 74 total cpu time spent up to now is 15.9 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.2 secs Computing kpt #: 77 total cpu time spent up to now is 16.3 secs Computing kpt #: 78 total cpu time spent up to now is 16.5 secs Computing kpt #: 79 total cpu time spent up to now is 16.6 secs Computing kpt #: 80 total cpu time spent up to now is 16.8 secs Computing kpt #: 81 total cpu time spent up to now is 16.9 secs Computing kpt #: 82 total cpu time spent up to now is 17.1 secs Computing kpt #: 83 total cpu time spent up to now is 17.2 secs Computing kpt #: 84 total cpu time spent up to now is 17.4 secs Computing kpt #: 85 total cpu time spent up to now is 17.5 secs Computing kpt #: 86 total cpu time spent up to now is 17.7 secs Computing kpt #: 87 total cpu time spent up to now is 17.8 secs Computing kpt #: 88 total cpu time spent up to now is 18.0 secs Computing kpt #: 89 total cpu time spent up to now is 18.1 secs Computing kpt #: 90 total cpu time spent up to now is 18.3 secs Computing kpt #: 91 total cpu time spent up to now is 18.4 secs Computing kpt #: 92 total cpu time spent up to now is 18.6 secs Computing kpt #: 93 total cpu time spent up to now is 18.8 secs Computing kpt #: 94 total cpu time spent up to now is 18.9 secs Computing kpt #: 95 total cpu time spent up to now is 19.1 secs Computing kpt #: 96 total cpu time spent up to now is 19.2 secs Computing kpt #: 97 total cpu time spent up to now is 19.4 secs Computing kpt #: 98 total cpu time spent up to now is 19.6 secs Computing kpt #: 99 total cpu time spent up to now is 19.7 secs Computing kpt #: 100 total cpu time spent up to now is 19.9 secs Computing kpt #: 101 total cpu time spent up to now is 20.1 secs Computing kpt #: 102 total cpu time spent up to now is 20.3 secs Computing kpt #: 103 total cpu time spent up to now is 20.5 secs Computing kpt #: 104 total cpu time spent up to now is 20.6 secs Computing kpt #: 105 total cpu time spent up to now is 20.8 secs Computing kpt #: 106 total cpu time spent up to now is 21.2 secs Computing kpt #: 107 total cpu time spent up to now is 21.4 secs Computing kpt #: 108 total cpu time spent up to now is 21.6 secs Computing kpt #: 109 total cpu time spent up to now is 21.9 secs Computing kpt #: 110 total cpu time spent up to now is 22.1 secs Computing kpt #: 111 total cpu time spent up to now is 22.3 secs Computing kpt #: 112 total cpu time spent up to now is 22.5 secs Computing kpt #: 113 total cpu time spent up to now is 22.7 secs Computing kpt #: 114 total cpu time spent up to now is 22.8 secs Computing kpt #: 115 total cpu time spent up to now is 23.0 secs Computing kpt #: 116 total cpu time spent up to now is 23.2 secs Computing kpt #: 117 total cpu time spent up to now is 23.4 secs Computing kpt #: 118 total cpu time spent up to now is 23.6 secs Computing kpt #: 119 total cpu time spent up to now is 23.8 secs Computing kpt #: 120 total cpu time spent up to now is 24.0 secs Computing kpt #: 121 total cpu time spent up to now is 24.2 secs Computing kpt #: 122 total cpu time spent up to now is 24.4 secs Computing kpt #: 123 total cpu time spent up to now is 24.6 secs Computing kpt #: 124 total cpu time spent up to now is 24.8 secs Computing kpt #: 125 total cpu time spent up to now is 25.0 secs Computing kpt #: 126 total cpu time spent up to now is 25.2 secs Computing kpt #: 127 total cpu time spent up to now is 25.4 secs Computing kpt #: 128 total cpu time spent up to now is 25.6 secs Computing kpt #: 129 total cpu time spent up to now is 25.8 secs Computing kpt #: 130 total cpu time spent up to now is 26.0 secs Computing kpt #: 131 total cpu time spent up to now is 26.2 secs Computing kpt #: 132 total cpu time spent up to now is 26.5 secs Computing kpt #: 133 total cpu time spent up to now is 26.7 secs Computing kpt #: 134 total cpu time spent up to now is 26.9 secs Computing kpt #: 135 total cpu time spent up to now is 27.1 secs Computing kpt #: 136 total cpu time spent up to now is 27.3 secs Computing kpt #: 137 total cpu time spent up to now is 27.4 secs Computing kpt #: 138 total cpu time spent up to now is 27.7 secs Computing kpt #: 139 total cpu time spent up to now is 27.9 secs Computing kpt #: 140 total cpu time spent up to now is 28.1 secs Computing kpt #: 141 total cpu time spent up to now is 28.4 secs Computing kpt #: 142 total cpu time spent up to now is 28.6 secs Computing kpt #: 143 total cpu time spent up to now is 28.8 secs Computing kpt #: 144 total cpu time spent up to now is 29.0 secs Computing kpt #: 145 total cpu time spent up to now is 29.2 secs Computing kpt #: 146 total cpu time spent up to now is 29.4 secs Computing kpt #: 147 total cpu time spent up to now is 29.6 secs Computing kpt #: 148 total cpu time spent up to now is 29.8 secs Computing kpt #: 149 total cpu time spent up to now is 30.0 secs Computing kpt #: 150 total cpu time spent up to now is 30.3 secs Computing kpt #: 151 total cpu time spent up to now is 30.5 secs Computing kpt #: 152 total cpu time spent up to now is 30.7 secs Computing kpt #: 153 total cpu time spent up to now is 30.9 secs Computing kpt #: 154 total cpu time spent up to now is 31.1 secs Computing kpt #: 155 total cpu time spent up to now is 31.3 secs Computing kpt #: 156 total cpu time spent up to now is 31.5 secs Computing kpt #: 157 total cpu time spent up to now is 31.7 secs Computing kpt #: 158 total cpu time spent up to now is 31.9 secs Computing kpt #: 159 total cpu time spent up to now is 32.2 secs Computing kpt #: 160 total cpu time spent up to now is 32.4 secs Computing kpt #: 161 total cpu time spent up to now is 32.6 secs Computing kpt #: 162 total cpu time spent up to now is 32.8 secs Computing kpt #: 163 total cpu time spent up to now is 33.0 secs Computing kpt #: 164 total cpu time spent up to now is 33.2 secs Computing kpt #: 165 total cpu time spent up to now is 33.4 secs Computing kpt #: 166 total cpu time spent up to now is 33.6 secs Computing kpt #: 167 total cpu time spent up to now is 33.8 secs Computing kpt #: 168 total cpu time spent up to now is 34.0 secs Computing kpt #: 169 total cpu time spent up to now is 34.1 secs Computing kpt #: 170 total cpu time spent up to now is 34.3 secs Computing kpt #: 171 total cpu time spent up to now is 34.5 secs Computing kpt #: 172 total cpu time spent up to now is 34.7 secs Computing kpt #: 173 total cpu time spent up to now is 34.9 secs Computing kpt #: 174 total cpu time spent up to now is 35.1 secs Computing kpt #: 175 total cpu time spent up to now is 35.2 secs Computing kpt #: 176 total cpu time spent up to now is 35.4 secs Computing kpt #: 177 total cpu time spent up to now is 35.5 secs Computing kpt #: 178 total cpu time spent up to now is 35.7 secs Computing kpt #: 179 total cpu time spent up to now is 35.9 secs Computing kpt #: 180 total cpu time spent up to now is 36.0 secs Computing kpt #: 181 total cpu time spent up to now is 36.2 secs Computing kpt #: 182 total cpu time spent up to now is 36.3 secs Computing kpt #: 183 total cpu time spent up to now is 36.5 secs Computing kpt #: 184 total cpu time spent up to now is 36.6 secs Computing kpt #: 185 total cpu time spent up to now is 36.8 secs Computing kpt #: 186 total cpu time spent up to now is 37.0 secs Computing kpt #: 187 total cpu time spent up to now is 37.1 secs Computing kpt #: 188 total cpu time spent up to now is 37.3 secs Computing kpt #: 189 total cpu time spent up to now is 37.4 secs Computing kpt #: 190 total cpu time spent up to now is 37.6 secs Computing kpt #: 191 total cpu time spent up to now is 37.8 secs Computing kpt #: 192 total cpu time spent up to now is 37.9 secs Computing kpt #: 193 total cpu time spent up to now is 38.1 secs Computing kpt #: 194 total cpu time spent up to now is 38.2 secs Computing kpt #: 195 total cpu time spent up to now is 38.4 secs Computing kpt #: 196 total cpu time spent up to now is 38.6 secs Computing kpt #: 197 total cpu time spent up to now is 38.7 secs Computing kpt #: 198 total cpu time spent up to now is 38.9 secs Computing kpt #: 199 total cpu time spent up to now is 39.1 secs Computing kpt #: 200 total cpu time spent up to now is 39.3 secs Computing kpt #: 201 total cpu time spent up to now is 39.5 secs Computing kpt #: 202 total cpu time spent up to now is 39.6 secs Computing kpt #: 203 total cpu time spent up to now is 39.8 secs Computing kpt #: 204 total cpu time spent up to now is 40.0 secs Computing kpt #: 205 total cpu time spent up to now is 40.2 secs Computing kpt #: 206 total cpu time spent up to now is 40.4 secs Computing kpt #: 207 total cpu time spent up to now is 40.5 secs Computing kpt #: 208 total cpu time spent up to now is 40.7 secs Computing kpt #: 209 total cpu time spent up to now is 40.9 secs Computing kpt #: 210 total cpu time spent up to now is 41.1 secs Computing kpt #: 211 total cpu time spent up to now is 41.2 secs Computing kpt #: 212 total cpu time spent up to now is 41.4 secs Computing kpt #: 213 total cpu time spent up to now is 41.6 secs Computing kpt #: 214 total cpu time spent up to now is 41.8 secs Computing kpt #: 215 total cpu time spent up to now is 41.9 secs Computing kpt #: 216 total cpu time spent up to now is 42.1 secs Computing kpt #: 217 total cpu time spent up to now is 42.3 secs Computing kpt #: 218 total cpu time spent up to now is 42.4 secs Computing kpt #: 219 total cpu time spent up to now is 42.6 secs Computing kpt #: 220 total cpu time spent up to now is 42.8 secs Computing kpt #: 221 total cpu time spent up to now is 43.0 secs Computing kpt #: 222 total cpu time spent up to now is 43.1 secs Computing kpt #: 223 total cpu time spent up to now is 43.3 secs Computing kpt #: 224 total cpu time spent up to now is 43.4 secs Computing kpt #: 225 total cpu time spent up to now is 43.6 secs Computing kpt #: 226 total cpu time spent up to now is 43.8 secs Computing kpt #: 227 total cpu time spent up to now is 43.9 secs Computing kpt #: 228 total cpu time spent up to now is 44.1 secs Computing kpt #: 229 total cpu time spent up to now is 44.3 secs Computing kpt #: 230 total cpu time spent up to now is 44.4 secs Computing kpt #: 231 total cpu time spent up to now is 44.6 secs Computing kpt #: 232 total cpu time spent up to now is 44.8 secs Computing kpt #: 233 total cpu time spent up to now is 44.9 secs Computing kpt #: 234 total cpu time spent up to now is 45.1 secs Computing kpt #: 235 total cpu time spent up to now is 45.3 secs Computing kpt #: 236 total cpu time spent up to now is 45.4 secs Computing kpt #: 237 total cpu time spent up to now is 45.6 secs Computing kpt #: 238 total cpu time spent up to now is 45.8 secs Computing kpt #: 239 total cpu time spent up to now is 45.9 secs Computing kpt #: 240 total cpu time spent up to now is 46.1 secs Computing kpt #: 241 total cpu time spent up to now is 46.3 secs Computing kpt #: 242 total cpu time spent up to now is 46.5 secs Computing kpt #: 243 total cpu time spent up to now is 46.7 secs Computing kpt #: 244 total cpu time spent up to now is 46.9 secs Computing kpt #: 245 total cpu time spent up to now is 47.0 secs Computing kpt #: 246 total cpu time spent up to now is 47.2 secs Computing kpt #: 247 total cpu time spent up to now is 47.4 secs Computing kpt #: 248 total cpu time spent up to now is 47.7 secs Computing kpt #: 249 total cpu time spent up to now is 47.9 secs Computing kpt #: 250 total cpu time spent up to now is 48.1 secs Computing kpt #: 251 total cpu time spent up to now is 48.3 secs Computing kpt #: 252 total cpu time spent up to now is 48.5 secs Computing kpt #: 253 total cpu time spent up to now is 48.7 secs Computing kpt #: 254 total cpu time spent up to now is 49.0 secs Computing kpt #: 255 total cpu time spent up to now is 49.2 secs Computing kpt #: 256 total cpu time spent up to now is 49.5 secs Computing kpt #: 257 total cpu time spent up to now is 49.7 secs Computing kpt #: 258 total cpu time spent up to now is 49.9 secs Computing kpt #: 259 total cpu time spent up to now is 50.2 secs Computing kpt #: 260 total cpu time spent up to now is 50.5 secs Computing kpt #: 261 total cpu time spent up to now is 50.8 secs Computing kpt #: 262 total cpu time spent up to now is 50.9 secs Computing kpt #: 263 total cpu time spent up to now is 51.1 secs Computing kpt #: 264 total cpu time spent up to now is 51.2 secs Computing kpt #: 265 total cpu time spent up to now is 51.3 secs Computing kpt #: 266 total cpu time spent up to now is 51.5 secs Computing kpt #: 267 total cpu time spent up to now is 51.6 secs Computing kpt #: 268 total cpu time spent up to now is 51.8 secs Computing kpt #: 269 total cpu time spent up to now is 51.9 secs Computing kpt #: 270 total cpu time spent up to now is 52.1 secs Computing kpt #: 271 total cpu time spent up to now is 52.2 secs Computing kpt #: 272 total cpu time spent up to now is 52.4 secs Computing kpt #: 273 total cpu time spent up to now is 52.5 secs Computing kpt #: 274 total cpu time spent up to now is 52.7 secs Computing kpt #: 275 total cpu time spent up to now is 52.8 secs Computing kpt #: 276 total cpu time spent up to now is 53.0 secs Computing kpt #: 277 total cpu time spent up to now is 53.1 secs Computing kpt #: 278 total cpu time spent up to now is 53.3 secs Computing kpt #: 279 total cpu time spent up to now is 53.4 secs Computing kpt #: 280 total cpu time spent up to now is 53.6 secs Computing kpt #: 281 total cpu time spent up to now is 53.7 secs Computing kpt #: 282 total cpu time spent up to now is 53.9 secs Computing kpt #: 283 total cpu time spent up to now is 54.0 secs Computing kpt #: 284 total cpu time spent up to now is 54.2 secs Computing kpt #: 285 total cpu time spent up to now is 54.3 secs Computing kpt #: 286 total cpu time spent up to now is 54.5 secs Computing kpt #: 287 total cpu time spent up to now is 54.6 secs Computing kpt #: 288 total cpu time spent up to now is 54.8 secs Computing kpt #: 289 total cpu time spent up to now is 55.0 secs Computing kpt #: 290 total cpu time spent up to now is 55.1 secs Computing kpt #: 291 total cpu time spent up to now is 55.3 secs Computing kpt #: 292 total cpu time spent up to now is 55.4 secs Computing kpt #: 293 total cpu time spent up to now is 55.6 secs Computing kpt #: 294 total cpu time spent up to now is 55.8 secs Computing kpt #: 295 total cpu time spent up to now is 55.9 secs Computing kpt #: 296 total cpu time spent up to now is 56.1 secs Computing kpt #: 297 total cpu time spent up to now is 56.3 secs Computing kpt #: 298 total cpu time spent up to now is 56.5 secs Computing kpt #: 299 total cpu time spent up to now is 56.6 secs Computing kpt #: 300 total cpu time spent up to now is 56.8 secs Computing kpt #: 301 total cpu time spent up to now is 57.0 secs ethr = 6.25E-08, avg # of iterations = 16.1 total cpu time spent up to now is 57.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -18.1801 -18.1801 -11.6870 -11.6870 -7.2778 -7.2778 -7.2635 -7.2635 -7.2635 -7.2635 0.4848 0.4848 0.9755 0.9755 0.9755 0.9755 5.0100 5.0100 7.8878 7.8878 7.8878 7.8878 10.7276 10.7277 k = 0.0000 0.0128-0.0000 ( 2721 PWs) bands (ev): -18.1800 -18.1800 -11.6871 -11.6871 -7.2778 -7.2778 -7.2636 -7.2636 -7.2635 -7.2635 0.4835 0.4835 0.9728 0.9728 0.9754 0.9754 5.0143 5.0143 7.8893 7.8893 7.8915 7.8915 10.7272 10.7272 k = 0.0000 0.0256-0.0000 ( 2721 PWs) bands (ev): -18.1797 -18.1797 -11.6871 -11.6871 -7.2777 -7.2777 -7.2637 -7.2637 -7.2632 -7.2632 0.4798 0.4798 0.9647 0.9647 0.9750 0.9750 5.0274 5.0274 7.8937 7.8937 7.9026 7.9026 10.7256 10.7256 k = 0.0000 0.0385-0.0000 ( 2721 PWs) bands (ev): -18.1793 -18.1793 -11.6873 -11.6873 -7.2777 -7.2777 -7.2639 -7.2639 -7.2627 -7.2627 0.4733 0.4733 0.9517 0.9517 0.9744 0.9744 5.0490 5.0490 7.9010 7.9010 7.9210 7.9210 10.7225 10.7225 k = 0.0000 0.0513-0.0000 ( 2721 PWs) bands (ev): -18.1786 -18.1786 -11.6875 -11.6875 -7.2776 -7.2776 -7.2641 -7.2641 -7.2621 -7.2621 0.4640 0.4640 0.9344 0.9344 0.9736 0.9736 5.0787 5.0787 7.9112 7.9112 7.9465 7.9465 10.7176 10.7176 k = 0.0000 0.0641-0.0000 ( 2717 PWs) bands (ev): -18.1778 -18.1778 -11.6878 -11.6878 -7.2777 -7.2777 -7.2643 -7.2643 -7.2613 -7.2613 0.4514 0.4514 0.9135 0.9135 0.9726 0.9726 5.1162 5.1162 7.9244 7.9244 7.9790 7.9790 10.7107 10.7108 k = 0.0000 0.0769-0.0000 ( 2709 PWs) bands (ev): -18.1769 -18.1769 -11.6881 -11.6881 -7.2779 -7.2779 -7.2643 -7.2643 -7.2603 -7.2603 0.4350 0.4350 0.8901 0.8901 0.9713 0.9713 5.1609 5.1609 7.9405 7.9405 8.0184 8.0184 10.7020 10.7021 k = 0.0000 0.0897-0.0000 ( 2709 PWs) bands (ev): -18.1758 -18.1758 -11.6885 -11.6885 -7.2783 -7.2783 -7.2641 -7.2641 -7.2592 -7.2592 0.4145 0.4145 0.8651 0.8651 0.9699 0.9699 5.2123 5.2123 7.9594 7.9594 8.0642 8.0642 10.6918 10.6918 k = 0.0000 0.1026-0.0000 ( 2689 PWs) bands (ev): -18.1745 -18.1745 -11.6890 -11.6890 -7.2791 -7.2791 -7.2635 -7.2635 -7.2579 -7.2579 0.3892 0.3892 0.8398 0.8398 0.9682 0.9682 5.2699 5.2699 7.9814 7.9814 8.1163 8.1163 10.6802 10.6802 k = 0.0000 0.1154-0.0000 ( 2689 PWs) bands (ev): -18.1731 -18.1731 -11.6895 -11.6895 -7.2801 -7.2801 -7.2628 -7.2628 -7.2565 -7.2565 0.3590 0.3590 0.8151 0.8151 0.9664 0.9664 5.3330 5.3330 8.0062 8.0062 8.1741 8.1741 10.6674 10.6675 k = 0.0000 0.1282-0.0000 ( 2689 PWs) bands (ev): -18.1715 -18.1715 -11.6901 -11.6901 -7.2814 -7.2814 -7.2617 -7.2617 -7.2549 -7.2549 0.3235 0.3235 0.7918 0.7918 0.9643 0.9643 5.4010 5.4010 8.0340 8.0340 8.2372 8.2372 10.6538 10.6538 k = 0.0000 0.1410-0.0000 ( 2689 PWs) bands (ev): -18.1699 -18.1699 -11.6907 -11.6907 -7.2829 -7.2829 -7.2604 -7.2604 -7.2532 -7.2532 0.2830 0.2830 0.7704 0.7704 0.9621 0.9621 5.4735 5.4735 8.0647 8.0647 8.3051 8.3051 10.6395 10.6395 k = 0.0000 0.1538-0.0000 ( 2689 PWs) bands (ev): -18.1681 -18.1681 -11.6914 -11.6914 -7.2846 -7.2846 -7.2589 -7.2589 -7.2514 -7.2514 0.2377 0.2377 0.7513 0.7513 0.9597 0.9597 5.5499 5.5499 8.0982 8.0982 8.3769 8.3769 10.6247 10.6247 k = 0.0000 0.1667-0.0000 ( 2693 PWs) bands (ev): -18.1662 -18.1662 -11.6921 -11.6921 -7.2865 -7.2865 -7.2572 -7.2572 -7.2496 -7.2496 0.1883 0.1883 0.7344 0.7344 0.9572 0.9572 5.6298 5.6298 8.1347 8.1347 8.4520 8.4520 10.6097 10.6097 k = 0.0000 0.1795-0.0000 ( 2693 PWs) bands (ev): -18.1642 -18.1642 -11.6929 -11.6929 -7.2885 -7.2885 -7.2553 -7.2553 -7.2476 -7.2476 0.1356 0.1356 0.7195 0.7195 0.9545 0.9545 5.7127 5.7127 8.1741 8.1741 8.5296 8.5296 10.5946 10.5946 k = 0.0000 0.1923-0.0000 ( 2693 PWs) bands (ev): -18.1622 -18.1622 -11.6938 -11.6938 -7.2905 -7.2905 -7.2533 -7.2533 -7.2455 -7.2455 0.0801 0.0801 0.7064 0.7064 0.9517 0.9517 5.7982 5.7982 8.2163 8.2163 8.6085 8.6085 10.5796 10.5796 k = 0.0000 0.2051-0.0000 ( 2693 PWs) bands (ev): -18.1601 -18.1601 -11.6946 -11.6946 -7.2925 -7.2925 -7.2513 -7.2513 -7.2433 -7.2433 0.0228 0.0228 0.6949 0.6949 0.9489 0.9489 5.8860 5.8860 8.2615 8.2615 8.6878 8.6878 10.5649 10.5649 k = 0.0000 0.2179-0.0000 ( 2697 PWs) bands (ev): -18.1579 -18.1579 -11.6956 -11.6956 -7.2946 -7.2946 -7.2491 -7.2491 -7.2411 -7.2411 -0.0358 -0.0358 0.6847 0.6847 0.9459 0.9459 5.9758 5.9758 8.3096 8.3096 8.7660 8.7660 10.5506 10.5506 k = 0.0000 0.2308-0.0000 ( 2697 PWs) bands (ev): -18.1557 -18.1557 -11.6965 -11.6965 -7.2966 -7.2966 -7.2469 -7.2469 -7.2389 -7.2389 -0.0949 -0.0949 0.6755 0.6755 0.9429 0.9429 6.0674 6.0674 8.3605 8.3605 8.8418 8.8418 10.5369 10.5369 k = 0.0000 0.2436-0.0000 ( 2697 PWs) bands (ev): -18.1534 -18.1534 -11.6975 -11.6975 -7.2986 -7.2986 -7.2446 -7.2446 -7.2366 -7.2366 -0.1541 -0.1541 0.6673 0.6673 0.9398 0.9398 6.1603 6.1603 8.4144 8.4144 8.9139 8.9139 10.5239 10.5239 k = 0.0000 0.2564-0.0000 ( 2701 PWs) bands (ev): -18.1512 -18.1512 -11.6985 -11.6985 -7.3006 -7.3006 -7.2424 -7.2424 -7.2344 -7.2344 -0.2127 -0.2127 0.6598 0.6598 0.9367 0.9367 6.2545 6.2545 8.4711 8.4711 8.9807 8.9807 10.5117 10.5117 k = 0.0000 0.2692-0.0000 ( 2709 PWs) bands (ev): -18.1489 -18.1489 -11.6995 -11.6995 -7.3025 -7.3025 -7.2401 -7.2401 -7.2321 -7.2321 -0.2704 -0.2704 0.6530 0.6530 0.9336 0.9336 6.3497 6.3497 8.5306 8.5306 9.0406 9.0406 10.5004 10.5004 k = 0.0000 0.2821-0.0000 ( 2709 PWs) bands (ev): -18.1467 -18.1467 -11.7005 -11.7005 -7.3043 -7.3043 -7.2378 -7.2378 -7.2299 -7.2299 -0.3269 -0.3269 0.6467 0.6467 0.9305 0.9305 6.4456 6.4456 8.5930 8.5930 9.0924 9.0924 10.4901 10.4901 k = 0.0000 0.2949-0.0000 ( 2709 PWs) bands (ev): -18.1445 -18.1445 -11.7015 -11.7015 -7.3060 -7.3060 -7.2356 -7.2356 -7.2277 -7.2277 -0.3816 -0.3816 0.6410 0.6410 0.9274 0.9274 6.5421 6.5421 8.6582 8.6582 9.1349 9.1349 10.4808 10.4808 k = 0.0000 0.3077-0.0000 ( 2709 PWs) bands (ev): -18.1424 -18.1424 -11.7026 -11.7026 -7.3075 -7.3075 -7.2334 -7.2334 -7.2255 -7.2255 -0.4343 -0.4343 0.6356 0.6356 0.9244 0.9244 6.6388 6.6388 8.7262 8.7262 9.1672 9.1672 10.4724 10.4724 k = 0.0000 0.3205-0.0000 ( 2717 PWs) bands (ev): -18.1403 -18.1403 -11.7036 -11.7036 -7.3090 -7.3090 -7.2312 -7.2312 -7.2234 -7.2234 -0.4848 -0.4848 0.6307 0.6307 0.9215 0.9215 6.7356 6.7356 8.7970 8.7970 9.1887 9.1887 10.4651 10.4651 k = 0.0000 0.3333-0.0000 ( 2717 PWs) bands (ev): -18.1383 -18.1383 -11.7046 -11.7046 -7.3104 -7.3104 -7.2292 -7.2292 -7.2214 -7.2214 -0.5328 -0.5328 0.6261 0.6261 0.9187 0.9187 6.8321 6.8321 8.8706 8.8706 9.1995 9.1995 10.4588 10.4588 k = 0.0000 0.3462-0.0000 ( 2709 PWs) bands (ev): -18.1364 -18.1364 -11.7055 -11.7055 -7.3116 -7.3116 -7.2272 -7.2272 -7.2194 -7.2194 -0.5780 -0.5780 0.6219 0.6219 0.9159 0.9159 6.9281 6.9281 8.9468 8.9468 9.1998 9.1998 10.4534 10.4534 k = 0.0000 0.3590-0.0000 ( 2721 PWs) bands (ev): -18.1346 -18.1346 -11.7064 -11.7064 -7.3128 -7.3128 -7.2254 -7.2254 -7.2176 -7.2176 -0.6203 -0.6203 0.6181 0.6181 0.9134 0.9134 7.0230 7.0230 9.0257 9.0257 9.1901 9.1901 10.4489 10.4489 k = 0.0000 0.3718-0.0000 ( 2714 PWs) bands (ev): -18.1329 -18.1329 -11.7073 -11.7073 -7.3138 -7.3138 -7.2236 -7.2236 -7.2159 -7.2159 -0.6595 -0.6595 0.6146 0.6146 0.9109 0.9109 7.1164 7.1164 9.1071 9.1071 9.1716 9.1716 10.4453 10.4453 k = 0.0000 0.3846-0.0000 ( 2714 PWs) bands (ev): -18.1313 -18.1313 -11.7081 -11.7081 -7.3147 -7.3147 -7.2220 -7.2220 -7.2143 -7.2143 -0.6954 -0.6954 0.6114 0.6114 0.9087 0.9087 7.2078 7.2078 9.1454 9.1454 9.1910 9.1910 10.4425 10.4425 k = 0.0000 0.3974-0.0000 ( 2706 PWs) bands (ev): -18.1299 -18.1299 -11.7088 -11.7088 -7.3155 -7.3155 -7.2205 -7.2205 -7.2128 -7.2128 -0.7279 -0.7279 0.6085 0.6085 0.9066 0.9066 7.2964 7.2964 9.1129 9.1129 9.2772 9.2772 10.4403 10.4403 k = 0.0000 0.4103-0.0000 ( 2706 PWs) bands (ev): -18.1286 -18.1286 -11.7095 -11.7095 -7.3162 -7.3162 -7.2191 -7.2191 -7.2115 -7.2115 -0.7569 -0.7569 0.6060 0.6060 0.9048 0.9048 7.3813 7.3813 9.0756 9.0756 9.3654 9.3654 10.4388 10.4388 k = 0.0000 0.4231-0.0000 ( 2714 PWs) bands (ev): -18.1275 -18.1275 -11.7101 -11.7101 -7.3167 -7.3167 -7.2179 -7.2179 -7.2104 -7.2104 -0.7822 -0.7822 0.6038 0.6038 0.9031 0.9031 7.4613 7.4613 9.0355 9.0355 9.4553 9.4553 10.4376 10.4376 k = 0.0000 0.4359-0.0000 ( 2718 PWs) bands (ev): -18.1265 -18.1265 -11.7106 -11.7106 -7.3172 -7.3172 -7.2169 -7.2169 -7.2094 -7.2094 -0.8037 -0.8037 0.6019 0.6019 0.9017 0.9017 7.5350 7.5350 8.9946 8.9946 9.5461 9.5461 10.4369 10.4369 k = 0.0000 0.4487-0.0000 ( 2718 PWs) bands (ev): -18.1257 -18.1257 -11.7111 -11.7111 -7.3176 -7.3176 -7.2161 -7.2161 -7.2086 -7.2086 -0.8215 -0.8215 0.6004 0.6004 0.9006 0.9006 7.6004 7.6004 8.9552 8.9552 9.6366 9.6366 10.4364 10.4364 k = 0.0000 0.4615-0.0000 ( 2718 PWs) bands (ev): -18.1250 -18.1250 -11.7114 -11.7114 -7.3179 -7.3179 -7.2154 -7.2154 -7.2080 -7.2080 -0.8354 -0.8354 0.5992 0.5992 0.8996 0.8996 7.6553 7.6553 8.9201 8.9201 9.7245 9.7245 10.4362 10.4362 k = 0.0000 0.4744-0.0000 ( 2718 PWs) bands (ev): -18.1246 -18.1246 -11.7117 -11.7117 -7.3181 -7.3181 -7.2150 -7.2150 -7.2075 -7.2075 -0.8453 -0.8453 0.5983 0.5983 0.8990 0.8990 7.6972 7.6972 8.8921 8.8921 9.8047 9.8047 10.4360 10.4360 k = 0.0000 0.4872-0.0000 ( 2730 PWs) bands (ev): -18.1243 -18.1243 -11.7118 -11.7118 -7.3183 -7.3183 -7.2147 -7.2147 -7.2072 -7.2072 -0.8513 -0.8513 0.5978 0.5978 0.8986 0.8986 7.7236 7.7236 8.8739 8.8739 9.8666 9.8666 10.3896 10.3896 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -18.1242 -18.1242 -11.7119 -11.7119 -7.3183 -7.3183 -7.2146 -7.2146 -7.2071 -7.2071 -0.8533 -0.8533 0.5976 0.5976 0.8985 0.8985 7.7327 7.7327 8.8676 8.8676 9.8913 9.8913 10.3620 10.3620 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -18.1242 -18.1242 -11.7119 -11.7119 -7.3183 -7.3183 -7.2146 -7.2146 -7.2071 -7.2071 -0.8533 -0.8533 0.5976 0.5976 0.8985 0.8985 7.7327 7.7327 8.8676 8.8676 9.8913 9.8913 10.3620 10.3620 k = 0.0128 0.5000-0.0000 ( 2730 PWs) bands (ev): -18.1242 -18.1242 -11.7116 -11.7116 -7.3190 -7.3185 -7.2151 -7.2146 -7.2073 -7.2073 -0.8532 -0.8514 0.5958 0.5981 0.8977 0.8977 7.7338 7.7340 8.8616 8.8656 9.8912 9.8912 10.3260 10.3280 k = 0.0256 0.5000-0.0000 ( 2718 PWs) bands (ev): -18.1240 -18.1239 -11.7107 -11.7107 -7.3207 -7.3196 -7.2161 -7.2153 -7.2075 -7.2074 -0.8512 -0.8474 0.5926 0.5972 0.8954 0.8955 7.7373 7.7377 8.8475 8.8555 9.8908 9.8909 10.2659 10.2720 k = 0.0385 0.5000-0.0000 ( 2710 PWs) bands (ev): -18.1236 -18.1236 -11.7093 -11.7093 -7.3232 -7.3217 -7.2181 -7.2174 -7.2075 -7.2069 -0.8471 -0.8415 0.5879 0.5947 0.8917 0.8920 7.7431 7.7436 8.8250 8.8368 9.8904 9.8906 10.2050 10.2154 k = 0.0513 0.5000-0.0000 ( 2710 PWs) bands (ev): -18.1232 -18.1232 -11.7073 -11.7073 -7.3266 -7.3246 -7.2215 -7.2210 -7.2069 -7.2057 -0.8411 -0.8337 0.5817 0.5905 0.8869 0.8876 7.7506 7.7514 8.7938 8.8092 9.8903 9.8908 10.1483 10.1630 k = 0.0641 0.5000-0.0000 ( 2714 PWs) bands (ev): -18.1226 -18.1226 -11.7048 -11.7048 -7.3307 -7.3284 -7.2262 -7.2260 -7.2058 -7.2040 -0.8332 -0.8239 0.5737 0.5843 0.8813 0.8825 7.7597 7.7606 8.7537 8.7722 9.8908 9.8918 10.0981 10.1169 k = 0.0769 0.5000-0.0000 ( 2710 PWs) bands (ev): -18.1219 -18.1219 -11.7017 -11.7017 -7.3355 -7.3329 -7.2321 -7.2321 -7.2041 -7.2020 -0.8234 -0.8123 0.5638 0.5759 0.8753 0.8771 7.7696 7.7707 8.7046 8.7259 9.8920 9.8940 10.0562 10.0785 k = 0.0897 0.5000-0.0000 ( 2706 PWs) bands (ev): -18.1211 -18.1211 -11.6981 -11.6981 -7.3409 -7.3380 -7.2393 -7.2392 -7.2021 -7.1997 -0.8119 -0.7990 0.5517 0.5650 0.8692 0.8721 7.7798 7.7811 8.6467 8.6702 9.8939 9.8974 10.0233 10.0483 k = 0.1026 0.5000-0.0000 ( 2702 PWs) bands (ev): -18.1202 -18.1202 -11.6940 -11.6940 -7.3468 -7.3438 -7.2476 -7.2473 -7.1999 -7.1972 -0.7986 -0.7839 0.5373 0.5515 0.8634 0.8676 7.7897 7.7912 8.5807 8.6057 9.8959 9.9018 9.9996 10.0264 k = 0.1154 0.5000-0.0000 ( 2700 PWs) bands (ev): -18.1192 -18.1192 -11.6895 -11.6894 -7.3533 -7.3502 -7.2567 -7.2563 -7.1975 -7.1947 -0.7836 -0.7672 0.5204 0.5352 0.8583 0.8641 7.7986 7.8003 8.5074 8.5334 9.8971 9.9063 9.9846 10.0120 k = 0.1282 0.5000-0.0000 ( 2712 PWs) bands (ev): -18.1181 -18.1181 -11.6845 -11.6844 -7.3603 -7.3571 -7.2667 -7.2662 -7.1951 -7.1921 -0.7671 -0.7491 0.5011 0.5161 0.8542 0.8617 7.8061 7.8079 8.4279 8.4544 9.8967 9.9097 9.9763 10.0039 k = 0.1410 0.5000-0.0000 ( 2708 PWs) bands (ev): -18.1169 -18.1168 -11.6790 -11.6790 -7.3676 -7.3644 -7.2775 -7.2769 -7.1925 -7.1894 -0.7492 -0.7295 0.4794 0.4945 0.8512 0.8607 7.8116 7.8136 8.3433 8.3699 9.8940 9.9102 9.9716 9.9999 k = 0.1538 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.1156 -18.1155 -11.6732 -11.6732 -7.3753 -7.3721 -7.2889 -7.2882 -7.1898 -7.1867 -0.7299 -0.7087 0.4555 0.4705 0.8494 0.8610 7.8148 7.8169 8.2548 8.2811 9.8880 9.9056 9.9667 9.9976 k = 0.1667 0.5000-0.0000 ( 2700 PWs) bands (ev): -18.1142 -18.1142 -11.6670 -11.6670 -7.3834 -7.3801 -7.3009 -7.3002 -7.1871 -7.1840 -0.7095 -0.6868 0.4297 0.4444 0.8488 0.8625 7.8153 7.8175 8.1634 8.1893 9.8768 9.8936 9.9587 9.9941 k = 0.1795 0.5000-0.0000 ( 2712 PWs) bands (ev): -18.1128 -18.1128 -11.6605 -11.6605 -7.3918 -7.3885 -7.3135 -7.3128 -7.1845 -7.1814 -0.6880 -0.6638 0.4023 0.4166 0.8494 0.8651 7.8131 7.8154 8.0700 8.0953 9.8584 9.8729 9.9456 9.9863 k = 0.1923 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.1113 -18.1113 -11.6537 -11.6537 -7.4003 -7.3971 -7.3265 -7.3257 -7.1818 -7.1787 -0.6655 -0.6401 0.3735 0.3875 0.8510 0.8687 7.8081 7.8104 7.9757 8.0002 9.8319 9.8436 9.9266 9.9715 k = 0.2051 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.1097 -18.1097 -11.6467 -11.6466 -7.4091 -7.4060 -7.3398 -7.3390 -7.1791 -7.1761 -0.6423 -0.6156 0.3439 0.3575 0.8536 0.8732 7.8002 7.8028 7.8813 7.9048 9.7978 9.8071 9.9007 9.9475 k = 0.2179 0.5000-0.0000 ( 2700 PWs) bands (ev): -18.1082 -18.1081 -11.6394 -11.6394 -7.4180 -7.4150 -7.3534 -7.3526 -7.1765 -7.1735 -0.6185 -0.5907 0.3136 0.3269 0.8571 0.8784 7.7826 7.7921 7.7945 7.8103 9.7576 9.7650 9.8677 9.9138 k = 0.2308 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.1065 -18.1065 -11.6320 -11.6320 -7.4271 -7.4241 -7.3671 -7.3663 -7.1739 -7.1710 -0.5943 -0.5655 0.2831 0.2961 0.8613 0.8842 7.6929 7.7153 7.7786 7.7806 9.7132 9.7192 9.8278 9.8713 k = 0.2436 0.5000-0.0000 ( 2700 PWs) bands (ev): -18.1049 -18.1049 -11.6245 -11.6245 -7.4362 -7.4333 -7.3810 -7.3801 -7.1714 -7.1686 -0.5699 -0.5402 0.2528 0.2653 0.8661 0.8904 7.6013 7.6227 7.7641 7.7662 9.6661 9.6712 9.7823 9.8222 k = 0.2564 0.5000-0.0000 ( 2700 PWs) bands (ev): -18.1033 -18.1033 -11.6170 -11.6169 -7.4453 -7.4426 -7.3947 -7.3939 -7.1689 -7.1662 -0.5454 -0.5150 0.2228 0.2350 0.8715 0.8969 7.5115 7.5320 7.7482 7.7503 9.6178 9.6221 9.7325 9.7685 k = 0.2692 0.5000-0.0000 ( 2694 PWs) bands (ev): -18.1017 -18.1017 -11.6094 -11.6093 -7.4544 -7.4518 -7.4084 -7.4076 -7.1665 -7.1639 -0.5211 -0.4901 0.1936 0.2055 0.8772 0.9036 7.4240 7.4436 7.7311 7.7331 9.5691 9.5729 9.6799 9.7120 k = 0.2821 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.1001 -18.1000 -11.6018 -11.6018 -7.4634 -7.4609 -7.4219 -7.4210 -7.1641 -7.1616 -0.4972 -0.4658 0.1654 0.1770 0.8833 0.9104 7.3393 7.3580 7.7130 7.7149 9.5209 9.5242 9.6259 9.6544 k = 0.2949 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0985 -18.0985 -11.5944 -11.5943 -7.4722 -7.4699 -7.4351 -7.4343 -7.1619 -7.1595 -0.4739 -0.4424 0.1385 0.1498 0.8896 0.9172 7.2576 7.2755 7.6943 7.6961 9.4737 9.4766 9.5715 9.5967 k = 0.3077 0.5000-0.0000 ( 2688 PWs) bands (ev): -18.0969 -18.0969 -11.5870 -11.5870 -7.4809 -7.4787 -7.4479 -7.4471 -7.1597 -7.1575 -0.4515 -0.4201 0.1133 0.1241 0.8961 0.9239 7.1794 7.1963 7.6753 7.6771 9.4280 9.4306 9.5176 9.5399 k = 0.3205 0.5000-0.0000 ( 2686 PWs) bands (ev): -18.0954 -18.0954 -11.5799 -11.5798 -7.4893 -7.4872 -7.4603 -7.4595 -7.1576 -7.1555 -0.4302 -0.3992 0.0900 0.1003 0.9027 0.9304 7.1049 7.1208 7.6563 7.6580 9.3841 9.3864 9.4650 9.4847 k = 0.3333 0.5000-0.0000 ( 2686 PWs) bands (ev): -18.0940 -18.0940 -11.5730 -11.5729 -7.4975 -7.4955 -7.4722 -7.4714 -7.1557 -7.1537 -0.4103 -0.3800 0.0688 0.0785 0.9093 0.9367 7.0343 7.0492 7.6375 7.6391 9.3424 9.3445 9.4142 9.4316 k = 0.3462 0.5000-0.0000 ( 2688 PWs) bands (ev): -18.0926 -18.0926 -11.5663 -11.5663 -7.5053 -7.5034 -7.4834 -7.4828 -7.1538 -7.1520 -0.3920 -0.3628 0.0500 0.0590 0.9158 0.9426 6.9679 6.9819 7.6192 7.6207 9.3031 9.3050 9.3659 9.3811 k = 0.3590 0.5000-0.0000 ( 2688 PWs) bands (ev): -18.0913 -18.0913 -11.5600 -11.5600 -7.5127 -7.5110 -7.4940 -7.4934 -7.1521 -7.1504 -0.3756 -0.3478 0.0338 0.0420 0.9222 0.9481 6.9059 6.9189 7.6017 7.6031 9.2663 9.2680 9.3202 9.3336 k = 0.3718 0.5000-0.0000 ( 2694 PWs) bands (ev): -18.0901 -18.0900 -11.5541 -11.5541 -7.5196 -7.5181 -7.5039 -7.5034 -7.1505 -7.1490 -0.3612 -0.3353 0.0203 0.0275 0.9284 0.9532 6.8486 6.8606 7.5851 7.5863 9.2324 9.2339 9.2776 9.2893 k = 0.3846 0.5000-0.0000 ( 2696 PWs) bands (ev): -18.0889 -18.0889 -11.5486 -11.5486 -7.5261 -7.5247 -7.5130 -7.5125 -7.1490 -7.1477 -0.3490 -0.3252 0.0096 0.0156 0.9344 0.9577 6.7962 6.8071 7.5695 7.5706 9.2013 9.2027 9.2385 9.2485 k = 0.3974 0.5000-0.0000 ( 2684 PWs) bands (ev): -18.0879 -18.0879 -11.5436 -11.5435 -7.5320 -7.5307 -7.5213 -7.5208 -7.1477 -7.1464 -0.3390 -0.3177 0.0015 0.0064 0.9401 0.9616 6.7489 6.7587 7.5552 7.5562 9.1733 9.1745 9.2029 9.2116 k = 0.4103 0.5000-0.0000 ( 2688 PWs) bands (ev): -18.0869 -18.0869 -11.5390 -11.5390 -7.5374 -7.5363 -7.5286 -7.5282 -7.1465 -7.1454 -0.3310 -0.3124 -0.0042 -0.0005 0.9455 0.9650 6.7068 6.7154 7.5423 7.5432 9.1483 9.1495 9.1712 9.1785 k = 0.4231 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0861 -18.0861 -11.5350 -11.5350 -7.5422 -7.5412 -7.5350 -7.5347 -7.1454 -7.1445 -0.3249 -0.3092 -0.0078 -0.0052 0.9505 0.9677 6.6700 6.6775 7.5308 7.5316 9.1265 9.1276 9.1434 9.1494 k = 0.4359 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0854 -18.0854 -11.5316 -11.5315 -7.5464 -7.5456 -7.5404 -7.5401 -7.1445 -7.1437 -0.3205 -0.3075 -0.0099 -0.0082 0.9550 0.9698 6.6388 6.6451 7.5210 7.5217 9.1079 9.1089 9.1198 9.1246 k = 0.4487 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0848 -18.0848 -11.5287 -11.5287 -7.5499 -7.5493 -7.5448 -7.5445 -7.1437 -7.1431 -0.3172 -0.3070 -0.0108 -0.0099 0.9591 0.9712 6.6132 6.6183 7.5129 7.5134 9.0926 9.0936 9.1005 9.1040 k = 0.4615 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0844 -18.0844 -11.5265 -11.5264 -7.5528 -7.5523 -7.5481 -7.5479 -7.1431 -7.1426 -0.3149 -0.3074 -0.0111 -0.0107 0.9627 0.9720 6.5934 6.5972 7.5065 7.5069 9.0806 9.0816 9.0855 9.0879 k = 0.4744 0.5000-0.0000 ( 2692 PWs) bands (ev): -18.0841 -18.0841 -11.5248 -11.5248 -7.5549 -7.5546 -7.5504 -7.5503 -7.1426 -7.1423 -0.3131 -0.3082 -0.0111 -0.0109 0.9658 0.9720 6.5793 6.5819 7.5019 7.5022 9.0719 9.0730 9.0751 9.0762 k = 0.4872 0.5000-0.0000 ( 2698 PWs) bands (ev): -18.0839 -18.0839 -11.5239 -11.5239 -7.5561 -7.5560 -7.5518 -7.5517 -7.1423 -7.1422 -0.3117 -0.3093 -0.0110 -0.0109 0.9683 0.9714 6.5711 6.5724 7.4992 7.4993 9.0666 9.0674 9.0690 9.0693 k = 0.5000 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.0838 -18.0838 -11.5235 -11.5235 -7.5565 -7.5565 -7.5522 -7.5522 -7.1422 -7.1422 -0.3104 -0.3104 -0.0109 -0.0109 0.9702 0.9702 6.5688 6.5688 7.4983 7.4983 9.0651 9.0651 9.0671 9.0671 k = 0.5000 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.0838 -18.0838 -11.5235 -11.5235 -7.5565 -7.5565 -7.5522 -7.5522 -7.1422 -7.1422 -0.3104 -0.3104 -0.0109 -0.0109 0.9702 0.9702 6.5688 6.5688 7.4983 7.4983 9.0651 9.0651 9.0671 9.0671 k = 0.4909 0.4909-0.0000 ( 2692 PWs) bands (ev): -18.0839 -18.0839 -11.5239 -11.5239 -7.5561 -7.5560 -7.5518 -7.5517 -7.1423 -7.1422 -0.3117 -0.3093 -0.0110 -0.0109 0.9683 0.9714 6.5712 6.5724 7.4992 7.4993 9.0664 9.0670 9.0694 9.0697 k = 0.4818 0.4818-0.0000 ( 2692 PWs) bands (ev): -18.0841 -18.0841 -11.5248 -11.5248 -7.5550 -7.5547 -7.5502 -7.5501 -7.1426 -7.1423 -0.3131 -0.3081 -0.0110 -0.0110 0.9658 0.9720 6.5794 6.5819 7.5020 7.5022 9.0699 9.0703 9.0773 9.0788 k = 0.4727 0.4727-0.0000 ( 2692 PWs) bands (ev): -18.0844 -18.0844 -11.5265 -11.5265 -7.5534 -7.5531 -7.5473 -7.5473 -7.1431 -7.1426 -0.3145 -0.3071 -0.0112 -0.0111 0.9627 0.9720 6.5933 6.5972 7.5067 7.5070 9.0753 9.0755 9.0913 9.0939 k = 0.4636 0.4636-0.0000 ( 2692 PWs) bands (ev): -18.0849 -18.0849 -11.5287 -11.5287 -7.5514 -7.5512 -7.5429 -7.5429 -7.1437 -7.1431 -0.3162 -0.3063 -0.0113 -0.0110 0.9591 0.9713 6.6129 6.6179 7.5133 7.5138 9.0826 9.0828 9.1111 9.1148 k = 0.4545 0.4545-0.0000 ( 2688 PWs) bands (ev): -18.0854 -18.0854 -11.5316 -11.5315 -7.5492 -7.5490 -7.5372 -7.5371 -7.1445 -7.1437 -0.3180 -0.3055 -0.0112 -0.0105 0.9549 0.9699 6.6377 6.6440 7.5219 7.5225 9.0919 9.0921 9.1366 9.1413 k = 0.4455 0.4455-0.0000 ( 2696 PWs) bands (ev): -18.0862 -18.0862 -11.5350 -11.5350 -7.5466 -7.5464 -7.5303 -7.5300 -7.1454 -7.1445 -0.3200 -0.3050 -0.0107 -0.0096 0.9503 0.9679 6.6673 6.6749 7.5326 7.5333 9.1033 9.1035 9.1674 9.1733 k = 0.4364 0.4364-0.0000 ( 2688 PWs) bands (ev): -18.0870 -18.0870 -11.5389 -11.5389 -7.5436 -7.5434 -7.5221 -7.5217 -7.1465 -7.1454 -0.3223 -0.3047 -0.0098 -0.0080 0.9453 0.9653 6.7013 6.7101 7.5455 7.5464 9.1168 9.1169 9.2034 9.2106 k = 0.4273 0.4273-0.0000 ( 2692 PWs) bands (ev): -18.0880 -18.0880 -11.5434 -11.5434 -7.5402 -7.5400 -7.5129 -7.5124 -7.1478 -7.1465 -0.3248 -0.3047 -0.0081 -0.0055 0.9399 0.9621 6.7391 6.7489 7.5608 7.5618 9.1322 9.1323 9.2443 9.2529 k = 0.4182 0.4182-0.0000 ( 2696 PWs) bands (ev): -18.0891 -18.0891 -11.5483 -11.5483 -7.5364 -7.5362 -7.5027 -7.5021 -7.1492 -7.1478 -0.3275 -0.3050 -0.0054 -0.0020 0.9343 0.9584 6.7797 6.7907 7.5788 7.5799 9.1497 9.1498 9.2898 9.3000 k = 0.4091 0.4091-0.0000 ( 2696 PWs) bands (ev): -18.0904 -18.0904 -11.5536 -11.5536 -7.5322 -7.5320 -7.4917 -7.4910 -7.1507 -7.1491 -0.3303 -0.3055 -0.0017 0.0026 0.9283 0.9542 6.8223 6.8343 7.5998 7.6010 9.1691 9.1692 9.3395 9.3515 k = 0.4000 0.4000-0.0000 ( 2692 PWs) bands (ev): -18.0917 -18.0917 -11.5593 -11.5593 -7.5276 -7.5275 -7.4800 -7.4791 -7.1524 -7.1506 -0.3331 -0.3063 0.0032 0.0085 0.9222 0.9496 6.8657 6.8787 7.6245 7.6257 9.1904 9.1905 9.3930 9.4070 k = 0.3909 0.3909-0.0000 ( 2692 PWs) bands (ev): -18.0932 -18.0932 -11.5653 -11.5652 -7.5226 -7.5225 -7.4676 -7.4666 -7.1543 -7.1523 -0.3359 -0.3071 0.0096 0.0157 0.9159 0.9446 6.9087 6.9225 7.6533 7.6544 9.2137 9.2138 9.4496 9.4659 k = 0.3818 0.3818-0.0000 ( 2696 PWs) bands (ev): -18.0948 -18.0948 -11.5715 -11.5715 -7.5173 -7.5173 -7.4547 -7.4536 -7.1563 -7.1541 -0.3384 -0.3079 0.0173 0.0244 0.9095 0.9393 6.9496 6.9642 7.6869 7.6879 9.2388 9.2389 9.5086 9.5276 k = 0.3727 0.3727-0.0000 ( 2694 PWs) bands (ev): -18.0965 -18.0965 -11.5779 -11.5779 -7.5117 -7.5116 -7.4415 -7.4401 -7.1584 -7.1560 -0.3405 -0.3085 0.0266 0.0344 0.9031 0.9338 6.9871 7.0022 7.7261 7.7268 9.2658 9.2660 9.5693 9.5913 k = 0.3636 0.3636-0.0000 ( 2694 PWs) bands (ev): -18.0983 -18.0983 -11.5845 -11.5844 -7.5057 -7.5056 -7.4280 -7.4265 -7.1606 -7.1581 -0.3420 -0.3087 0.0373 0.0459 0.8968 0.9281 7.0196 7.0351 7.7714 7.7716 9.2946 9.2948 9.6307 9.6560 k = 0.3545 0.3545-0.0000 ( 2686 PWs) bands (ev): -18.1002 -18.1002 -11.5911 -11.5911 -7.4994 -7.4994 -7.4144 -7.4126 -7.1630 -7.1602 -0.3425 -0.3083 0.0495 0.0588 0.8906 0.9223 7.0459 7.0615 7.8226 7.8231 9.3252 9.3253 9.6916 9.7206 k = 0.3455 0.3455-0.0000 ( 2682 PWs) bands (ev): -18.1023 -18.1023 -11.5978 -11.5977 -7.4929 -7.4928 -7.4007 -7.3988 -7.1655 -7.1625 -0.3421 -0.3070 0.0632 0.0730 0.8845 0.9165 7.0650 7.0805 7.8797 7.8810 9.3574 9.3576 9.7508 9.7838 k = 0.3364 0.3364-0.0000 ( 2682 PWs) bands (ev): -18.1044 -18.1044 -11.6044 -11.6044 -7.4861 -7.4860 -7.3872 -7.3851 -7.1682 -7.1649 -0.3403 -0.3047 0.0782 0.0886 0.8787 0.9107 7.0763 7.0916 7.9423 7.9445 9.3913 9.3915 9.8070 9.8441 k = 0.3273 0.3273-0.0000 ( 2682 PWs) bands (ev): -18.1066 -18.1066 -11.6110 -11.6110 -7.4790 -7.4789 -7.3740 -7.3716 -7.1709 -7.1674 -0.3370 -0.3011 0.0946 0.1054 0.8732 0.9051 7.0794 7.0944 8.0096 8.0128 9.4268 9.4271 9.8591 9.9002 k = 0.3182 0.3182-0.0000 ( 2682 PWs) bands (ev): -18.1089 -18.1089 -11.6175 -11.6175 -7.4717 -7.4716 -7.3611 -7.3584 -7.1737 -7.1700 -0.3321 -0.2960 0.1123 0.1234 0.8680 0.8996 7.0745 7.0891 8.0803 8.0845 9.4638 9.4641 9.9060 9.9509 k = 0.3091 0.3091-0.0000 ( 2688 PWs) bands (ev): -18.1113 -18.1113 -11.6238 -11.6238 -7.4643 -7.4642 -7.3486 -7.3457 -7.1767 -7.1727 -0.3253 -0.2893 0.1311 0.1426 0.8632 0.8944 7.0615 7.0757 8.1530 8.1582 9.5023 9.5026 9.9471 9.9954 k = 0.3000 0.3000-0.0000 ( 2684 PWs) bands (ev): -18.1138 -18.1138 -11.6300 -11.6299 -7.4566 -7.4565 -7.3367 -7.3335 -7.1797 -7.1754 -0.3166 -0.2806 0.1511 0.1629 0.8589 0.8895 7.0408 7.0545 8.2262 8.2322 9.5421 9.5424 9.9822 10.0337 k = 0.2909 0.2909-0.0000 ( 2694 PWs) bands (ev): -18.1163 -18.1163 -11.6359 -11.6358 -7.4488 -7.4487 -7.3254 -7.3219 -7.1828 -7.1782 -0.3057 -0.2701 0.1722 0.1842 0.8550 0.8850 7.0126 7.0258 8.2981 8.3049 9.5831 9.5834 10.0107 10.0661 k = 0.2818 0.2818-0.0000 ( 2694 PWs) bands (ev): -18.1189 -18.1189 -11.6415 -11.6415 -7.4409 -7.4408 -7.3149 -7.3110 -7.1860 -7.1811 -0.2926 -0.2574 0.1942 0.2064 0.8517 0.8809 6.9772 6.9900 8.3669 8.3744 9.6251 9.6256 10.0279 10.0909 k = 0.2727 0.2727-0.0000 ( 2692 PWs) bands (ev): -18.1216 -18.1215 -11.6469 -11.6469 -7.4329 -7.4328 -7.3051 -7.3009 -7.1892 -7.1840 -0.2772 -0.2425 0.2172 0.2296 0.8489 0.8773 6.9351 6.9474 8.4309 8.4388 9.6680 9.6685 10.0032 10.0301 k = 0.2636 0.2636-0.0000 ( 2696 PWs) bands (ev): -18.1242 -18.1242 -11.6520 -11.6520 -7.4248 -7.4247 -7.2961 -7.2915 -7.1925 -7.1870 -0.2594 -0.2253 0.2410 0.2536 0.8468 0.8741 6.8866 6.8984 8.4881 8.4963 9.7107 9.7115 9.9213 9.9306 k = 0.2545 0.2545-0.0000 ( 2684 PWs) bands (ev): -18.1270 -18.1270 -11.6567 -11.6567 -7.4166 -7.4166 -7.2880 -7.2830 -7.1958 -7.1899 -0.2393 -0.2059 0.2656 0.2784 0.8453 0.8716 6.8322 6.8434 8.5369 8.5450 9.7470 9.7489 9.8319 9.8355 k = 0.2455 0.2455-0.0000 ( 2692 PWs) bands (ev): -18.1297 -18.1297 -11.6612 -11.6611 -7.4085 -7.4084 -7.2809 -7.2755 -7.1992 -7.1929 -0.2168 -0.1843 0.2910 0.3038 0.8445 0.8696 6.7722 6.7829 8.5755 8.5834 9.7055 9.7090 9.8175 9.8175 k = 0.2364 0.2364-0.0000 ( 2696 PWs) bands (ev): -18.1325 -18.1325 -11.6652 -11.6652 -7.4003 -7.4003 -7.2746 -7.2688 -7.2025 -7.1959 -0.1920 -0.1604 0.3170 0.3300 0.8443 0.8682 6.7072 6.7173 8.6028 8.6102 9.6075 9.6099 9.8588 9.8590 k = 0.2273 0.2273-0.0000 ( 2694 PWs) bands (ev): -18.1353 -18.1353 -11.6690 -11.6689 -7.3922 -7.3921 -7.2693 -7.2630 -7.2059 -7.1989 -0.1650 -0.1343 0.3437 0.3567 0.8448 0.8674 6.6376 6.6472 8.6180 8.6248 9.5049 9.5066 9.9049 9.9052 k = 0.2182 0.2182-0.0000 ( 2698 PWs) bands (ev): -18.1381 -18.1381 -11.6723 -11.6723 -7.3842 -7.3841 -7.2648 -7.2582 -7.2092 -7.2019 -0.1358 -0.1062 0.3708 0.3839 0.8461 0.8673 6.5640 6.5729 8.6212 8.6271 9.4017 9.4030 9.9523 9.9526 k = 0.2091 0.2091-0.0000 ( 2694 PWs) bands (ev): -18.1408 -18.1408 -11.6753 -11.6753 -7.3762 -7.3761 -7.2612 -7.2542 -7.2125 -7.2049 -0.1047 -0.0762 0.3985 0.4115 0.8480 0.8679 6.4869 6.4952 8.6128 8.6178 9.2990 9.2999 10.0003 10.0007 k = 0.2000 0.2000-0.0000 ( 2706 PWs) bands (ev): -18.1436 -18.1436 -11.6780 -11.6780 -7.3684 -7.3683 -7.2585 -7.2512 -7.2158 -7.2079 -0.0717 -0.0444 0.4267 0.4396 0.8507 0.8691 6.4067 6.4143 8.5940 8.5980 9.1973 9.1979 10.0484 10.0488 k = 0.1909 0.1909-0.0000 ( 2702 PWs) bands (ev): -18.1463 -18.1463 -11.6803 -11.6803 -7.3607 -7.3606 -7.2565 -7.2490 -7.2190 -7.2109 -0.0371 -0.0112 0.4552 0.4680 0.8541 0.8711 6.3240 6.3311 8.5663 8.5695 9.0970 9.0975 10.0967 10.0971 k = 0.1818 0.1818-0.0000 ( 2698 PWs) bands (ev): -18.1490 -18.1490 -11.6823 -11.6823 -7.3531 -7.3530 -7.2552 -7.2475 -7.2221 -7.2140 -0.0012 0.0233 0.4842 0.4968 0.8581 0.8736 6.2394 6.2458 8.5314 8.5339 8.9987 8.9990 10.1447 10.1452 k = 0.1727 0.1727-0.0000 ( 2698 PWs) bands (ev): -18.1516 -18.1516 -11.6840 -11.6840 -7.3458 -7.3457 -7.2545 -7.2469 -7.2251 -7.2170 0.0357 0.0588 0.5135 0.5258 0.8629 0.8769 6.1533 6.1591 8.4910 8.4928 8.9026 8.9029 10.1923 10.1928 k = 0.1636 0.1636-0.0000 ( 2698 PWs) bands (ev): -18.1542 -18.1542 -11.6854 -11.6854 -7.3387 -7.3386 -7.2543 -7.2468 -7.2281 -7.2202 0.0734 0.0948 0.5431 0.5550 0.8682 0.8808 6.0664 6.0715 8.4467 8.4480 8.8091 8.8093 10.2393 10.2399 k = 0.1545 0.1545-0.0000 ( 2698 PWs) bands (ev): -18.1567 -18.1567 -11.6866 -11.6866 -7.3318 -7.3317 -7.2545 -7.2474 -7.2309 -7.2234 0.1114 0.1311 0.5731 0.5845 0.8742 0.8853 5.9791 5.9836 8.3999 8.4008 8.7186 8.7188 10.2855 10.2861 k = 0.1455 0.1455-0.0000 ( 2704 PWs) bands (ev): -18.1591 -18.1591 -11.6875 -11.6875 -7.3252 -7.3251 -7.2551 -7.2484 -7.2338 -7.2267 0.1493 0.1672 0.6034 0.6141 0.8807 0.8904 5.8920 5.8960 8.3518 8.3525 8.6314 8.6315 10.3307 10.3313 k = 0.1364 0.1364-0.0000 ( 2696 PWs) bands (ev): -18.1614 -18.1614 -11.6881 -11.6881 -7.3189 -7.3187 -7.2560 -7.2498 -7.2365 -7.2300 0.1867 0.2028 0.6341 0.6439 0.8878 0.8960 5.8056 5.8091 8.3036 8.3040 8.5478 8.5478 10.3746 10.3752 k = 0.1273 0.1273-0.0000 ( 2702 PWs) bands (ev): -18.1636 -18.1636 -11.6886 -11.6886 -7.3129 -7.3128 -7.2570 -7.2515 -7.2393 -7.2334 0.2232 0.2373 0.6649 0.6739 0.8952 0.9022 5.7206 5.7236 8.2559 8.2562 8.4680 8.4680 10.4171 10.4177 k = 0.1182 0.1182-0.0000 ( 2694 PWs) bands (ev): -18.1658 -18.1658 -11.6889 -11.6889 -7.3072 -7.3071 -7.2582 -7.2533 -7.2420 -7.2368 0.2583 0.2705 0.6960 0.7040 0.9029 0.9087 5.6376 5.6401 8.2097 8.2098 8.3924 8.3924 10.4579 10.4585 k = 0.1091 0.1091-0.0000 ( 2690 PWs) bands (ev): -18.1678 -18.1678 -11.6890 -11.6890 -7.3020 -7.3018 -7.2594 -7.2552 -7.2447 -7.2402 0.2916 0.3019 0.7271 0.7340 0.9109 0.9156 5.5571 5.5591 8.1654 8.1654 8.3212 8.3212 10.4967 10.4974 k = 0.1000 0.1000-0.0000 ( 2691 PWs) bands (ev): -18.1696 -18.1696 -11.6890 -11.6890 -7.2971 -7.2970 -7.2606 -7.2571 -7.2473 -7.2436 0.3228 0.3312 0.7581 0.7639 0.9190 0.9227 5.4797 5.4814 8.1234 8.1234 8.2547 8.2547 10.5334 10.5341 k = 0.0909 0.0909-0.0000 ( 2691 PWs) bands (ev): -18.1714 -18.1714 -11.6889 -11.6889 -7.2927 -7.2925 -7.2618 -7.2590 -7.2499 -7.2468 0.3515 0.3581 0.7887 0.7934 0.9270 0.9298 5.4062 5.4074 8.0842 8.0842 8.1931 8.1931 10.5676 10.5684 k = 0.0818 0.0818-0.0000 ( 2695 PWs) bands (ev): -18.1730 -18.1730 -11.6887 -11.6887 -7.2888 -7.2886 -7.2629 -7.2607 -7.2523 -7.2498 0.3775 0.3826 0.8186 0.8222 0.9349 0.9370 5.3370 5.3380 8.0480 8.0480 8.1367 8.1367 10.5993 10.6002 k = 0.0727 0.0727-0.0000 ( 2695 PWs) bands (ev): -18.1744 -18.1744 -11.6885 -11.6885 -7.2854 -7.2852 -7.2639 -7.2622 -7.2545 -7.2526 0.4007 0.4044 0.8472 0.8499 0.9424 0.9439 5.2729 5.2736 8.0152 8.0152 8.0856 8.0856 10.6280 10.6290 k = 0.0636 0.0636-0.0000 ( 2707 PWs) bands (ev): -18.1757 -18.1757 -11.6882 -11.6882 -7.2826 -7.2824 -7.2646 -7.2635 -7.2566 -7.2552 0.4210 0.4235 0.8742 0.8761 0.9495 0.9505 5.2145 5.2150 7.9858 7.9858 8.0400 8.0400 10.6536 10.6547 k = 0.0545 0.0545-0.0000 ( 2709 PWs) bands (ev): -18.1768 -18.1768 -11.6880 -11.6880 -7.2805 -7.2802 -7.2650 -7.2643 -7.2584 -7.2575 0.4383 0.4400 0.8991 0.9003 0.9559 0.9566 5.1623 5.1627 7.9601 7.9601 8.0001 8.0001 10.6758 10.6771 k = 0.0455 0.0455-0.0000 ( 2709 PWs) bands (ev): -18.1778 -18.1778 -11.6877 -11.6877 -7.2790 -7.2788 -7.2651 -7.2647 -7.2599 -7.2594 0.4528 0.4538 0.9212 0.9219 0.9616 0.9620 5.1171 5.1173 7.9382 7.9382 7.9661 7.9661 10.6942 10.6957 k = 0.0364 0.0364-0.0000 ( 2713 PWs) bands (ev): -18.1786 -18.1786 -11.6875 -11.6875 -7.2782 -7.2781 -7.2648 -7.2647 -7.2612 -7.2609 0.4645 0.4650 0.9400 0.9404 0.9665 0.9667 5.0792 5.0793 7.9202 7.9202 7.9381 7.9381 10.7086 10.7101 k = 0.0273 0.0273-0.0000 ( 2717 PWs) bands (ev): -18.1792 -18.1792 -11.6873 -11.6873 -7.2778 -7.2778 -7.2644 -7.2643 -7.2622 -7.2621 0.4734 0.4737 0.9552 0.9554 0.9704 0.9704 5.0492 5.0493 7.9061 7.9061 7.9162 7.9162 10.7187 10.7198 k = 0.0182 0.0182-0.0000 ( 2721 PWs) bands (ev): -18.1797 -18.1797 -11.6871 -11.6871 -7.2778 -7.2778 -7.2640 -7.2639 -7.2629 -7.2629 0.4798 0.4798 0.9664 0.9664 0.9732 0.9732 5.0275 5.0275 7.8960 7.8960 7.9004 7.9004 10.7246 10.7251 k = 0.0091 0.0091-0.0000 ( 2721 PWs) bands (ev): -18.1800 -18.1800 -11.6871 -11.6871 -7.2778 -7.2778 -7.2637 -7.2637 -7.2634 -7.2634 0.4835 0.4835 0.9732 0.9732 0.9749 0.9749 5.0144 5.0144 7.8899 7.8899 7.8910 7.8910 10.7271 10.7272 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -18.1801 -18.1801 -11.6870 -11.6870 -7.2778 -7.2778 -7.2635 -7.2635 -7.2635 -7.2635 0.4848 0.4848 0.9755 0.9755 0.9755 0.9755 5.0100 5.0100 7.8878 7.8878 7.8878 7.8878 10.7276 10.7276 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -18.1801 -18.1801 -11.6870 -11.6870 -7.2778 -7.2778 -7.2635 -7.2635 -7.2635 -7.2635 0.4848 0.4848 0.9755 0.9755 0.9755 0.9755 5.0100 5.0100 7.8878 7.8878 7.8878 7.8878 10.7276 10.7276 k = 0.0074 0.0074 0.0074 ( 2721 PWs) bands (ev): -18.1800 -18.1800 -11.6871 -11.6871 -7.2778 -7.2778 -7.2637 -7.2637 -7.2634 -7.2634 0.4835 0.4835 0.9734 0.9734 0.9747 0.9747 5.0143 5.0143 7.8903 7.8903 7.8904 7.8904 10.7271 10.7271 k = 0.0147 0.0147 0.0147 ( 2721 PWs) bands (ev): -18.1797 -18.1797 -11.6871 -11.6871 -7.2778 -7.2778 -7.2640 -7.2640 -7.2628 -7.2628 0.4799 0.4799 0.9674 0.9674 0.9723 0.9723 5.0272 5.0272 7.8978 7.8978 7.8982 7.8982 10.7247 10.7247 k = 0.0221 0.0221 0.0221 ( 2728 PWs) bands (ev): -18.1793 -18.1793 -11.6873 -11.6873 -7.2779 -7.2779 -7.2647 -7.2647 -7.2619 -7.2619 0.4738 0.4738 0.9576 0.9576 0.9685 0.9685 5.0485 5.0485 7.9103 7.9103 7.9111 7.9111 10.7190 10.7190 k = 0.0294 0.0294 0.0294 ( 2710 PWs) bands (ev): -18.1786 -18.1786 -11.6875 -11.6875 -7.2781 -7.2781 -7.2655 -7.2655 -7.2604 -7.2604 0.4654 0.4654 0.9442 0.9442 0.9630 0.9630 5.0781 5.0781 7.9277 7.9277 7.9291 7.9291 10.7097 10.7097 k = 0.0368 0.0368 0.0368 ( 2704 PWs) bands (ev): -18.1778 -18.1778 -11.6877 -11.6877 -7.2786 -7.2786 -7.2666 -7.2666 -7.2583 -7.2583 0.4545 0.4545 0.9276 0.9276 0.9561 0.9561 5.1154 5.1154 7.9499 7.9499 7.9521 7.9521 10.6968 10.6968 k = 0.0441 0.0441 0.0441 ( 2704 PWs) bands (ev): -18.1769 -18.1769 -11.6879 -11.6879 -7.2795 -7.2795 -7.2680 -7.2680 -7.2556 -7.2556 0.4414 0.4414 0.9082 0.9082 0.9477 0.9477 5.1601 5.1601 7.9769 7.9769 7.9801 7.9801 10.6806 10.6806 k = 0.0515 0.0515 0.0515 ( 2695 PWs) bands (ev): -18.1758 -18.1758 -11.6881 -11.6881 -7.2807 -7.2807 -7.2695 -7.2695 -7.2524 -7.2524 0.4259 0.4259 0.8865 0.8865 0.9379 0.9379 5.2117 5.2117 8.0086 8.0086 8.0129 8.0129 10.6612 10.6612 k = 0.0588 0.0588 0.0588 ( 2698 PWs) bands (ev): -18.1745 -18.1745 -11.6883 -11.6883 -7.2822 -7.2822 -7.2714 -7.2714 -7.2488 -7.2488 0.4082 0.4082 0.8628 0.8628 0.9266 0.9266 5.2697 5.2697 8.0448 8.0448 8.0504 8.0504 10.6387 10.6387 k = 0.0662 0.0662 0.0662 ( 2695 PWs) bands (ev): -18.1731 -18.1731 -11.6885 -11.6885 -7.2840 -7.2840 -7.2734 -7.2734 -7.2449 -7.2449 0.3884 0.3884 0.8376 0.8376 0.9140 0.9140 5.3336 5.3336 8.0855 8.0855 8.0926 8.0926 10.6133 10.6133 k = 0.0735 0.0735 0.0735 ( 2683 PWs) bands (ev): -18.1715 -18.1715 -11.6885 -11.6885 -7.2861 -7.2861 -7.2756 -7.2756 -7.2407 -7.2407 0.3667 0.3667 0.8114 0.8114 0.9002 0.9002 5.4028 5.4028 8.1304 8.1304 8.1391 8.1391 10.5851 10.5851 k = 0.0809 0.0809 0.0809 ( 2689 PWs) bands (ev): -18.1697 -18.1697 -11.6884 -11.6884 -7.2884 -7.2884 -7.2781 -7.2781 -7.2363 -7.2363 0.3433 0.3433 0.7845 0.7845 0.8850 0.8850 5.4768 5.4768 8.1795 8.1795 8.1899 8.1899 10.5541 10.5541 k = 0.0882 0.0882 0.0882 ( 2695 PWs) bands (ev): -18.1679 -18.1679 -11.6882 -11.6882 -7.2909 -7.2909 -7.2807 -7.2807 -7.2320 -7.2320 0.3184 0.3184 0.7572 0.7572 0.8687 0.8687 5.5551 5.5551 8.2325 8.2325 8.2448 8.2448 10.5204 10.5204 k = 0.0956 0.0956 0.0956 ( 2701 PWs) bands (ev): -18.1659 -18.1659 -11.6879 -11.6879 -7.2937 -7.2937 -7.2836 -7.2836 -7.2277 -7.2277 0.2923 0.2923 0.7297 0.7297 0.8513 0.8513 5.6371 5.6371 8.2891 8.2891 8.3034 8.3034 10.4844 10.4844 k = 0.1029 0.1029 0.1029 ( 2701 PWs) bands (ev): -18.1638 -18.1638 -11.6873 -11.6873 -7.2967 -7.2967 -7.2866 -7.2866 -7.2236 -7.2236 0.2654 0.2654 0.7022 0.7022 0.8327 0.8327 5.7225 5.7225 8.3493 8.3493 8.3657 8.3657 10.4460 10.4460 k = 0.1103 0.1103 0.1103 ( 2695 PWs) bands (ev): -18.1615 -18.1615 -11.6865 -11.6865 -7.2998 -7.2998 -7.2898 -7.2898 -7.2197 -7.2197 0.2378 0.2378 0.6748 0.6748 0.8132 0.8132 5.8108 5.8108 8.4126 8.4126 8.4312 8.4312 10.4056 10.4056 k = 0.1176 0.1176 0.1176 ( 2695 PWs) bands (ev): -18.1592 -18.1592 -11.6854 -11.6854 -7.3031 -7.3031 -7.2932 -7.2932 -7.2162 -7.2162 0.2100 0.2100 0.6477 0.6477 0.7927 0.7927 5.9015 5.9015 8.4788 8.4788 8.4998 8.4998 10.3634 10.3634 k = 0.1250 0.1250 0.1250 ( 2701 PWs) bands (ev): -18.1567 -18.1567 -11.6840 -11.6840 -7.3065 -7.3065 -7.2967 -7.2967 -7.2132 -7.2132 0.1823 0.1823 0.6209 0.6209 0.7714 0.7714 5.9943 5.9943 8.5475 8.5475 8.5709 8.5709 10.3196 10.3196 k = 0.1324 0.1324 0.1324 ( 2695 PWs) bands (ev): -18.1542 -18.1542 -11.6823 -11.6823 -7.3101 -7.3101 -7.3003 -7.3003 -7.2107 -7.2107 0.1550 0.1550 0.5944 0.5944 0.7492 0.7492 6.0889 6.0889 8.6184 8.6184 8.6442 8.6442 10.2747 10.2747 k = 0.1397 0.1397 0.1397 ( 2701 PWs) bands (ev): -18.1515 -18.1515 -11.6803 -11.6803 -7.3139 -7.3139 -7.3041 -7.3041 -7.2089 -7.2089 0.1283 0.1283 0.5682 0.5682 0.7262 0.7262 6.1849 6.1849 8.6910 8.6910 8.7192 8.7192 10.2291 10.2291 k = 0.1471 0.1471 0.1471 ( 2701 PWs) bands (ev): -18.1488 -18.1488 -11.6779 -11.6779 -7.3177 -7.3177 -7.3080 -7.3080 -7.2077 -7.2077 0.1025 0.1025 0.5424 0.5424 0.7026 0.7026 6.2820 6.2820 8.7647 8.7647 8.7954 8.7954 10.1832 10.1832 k = 0.1544 0.1544 0.1544 ( 2695 PWs) bands (ev): -18.1460 -18.1460 -11.6751 -11.6751 -7.3217 -7.3217 -7.3120 -7.3120 -7.2073 -7.2073 0.0777 0.0777 0.5170 0.5170 0.6783 0.6783 6.3800 6.3800 8.8388 8.8388 8.8719 8.8719 10.1377 10.1377 k = 0.1618 0.1618 0.1618 ( 2683 PWs) bands (ev): -18.1431 -18.1431 -11.6719 -11.6719 -7.3257 -7.3257 -7.3160 -7.3160 -7.2076 -7.2076 0.0541 0.0541 0.4920 0.4920 0.6533 0.6533 6.4787 6.4787 8.9126 8.9126 8.9479 8.9479 10.0933 10.0933 k = 0.1691 0.1691 0.1691 ( 2683 PWs) bands (ev): -18.1402 -18.1402 -11.6683 -11.6683 -7.3299 -7.3299 -7.3202 -7.3202 -7.2089 -7.2089 0.0317 0.0317 0.4675 0.4675 0.6279 0.6279 6.5776 6.5776 8.9850 8.9850 9.0222 9.0222 10.0509 10.0509 k = 0.1765 0.1765 0.1765 ( 2683 PWs) bands (ev): -18.1373 -18.1373 -11.6642 -11.6642 -7.3341 -7.3341 -7.3244 -7.3244 -7.2110 -7.2110 0.0106 0.0106 0.4434 0.4434 0.6020 0.6020 6.6767 6.6767 9.0546 9.0546 9.0931 9.0931 10.0115 10.0115 k = 0.1838 0.1838 0.1838 ( 2701 PWs) bands (ev): -18.1343 -18.1343 -11.6597 -11.6597 -7.3383 -7.3383 -7.3287 -7.3287 -7.2140 -7.2140 -0.0091 -0.0091 0.4199 0.4199 0.5756 0.5756 6.7757 6.7757 9.1196 9.1196 9.1588 9.1588 9.9757 9.9757 k = 0.1912 0.1912 0.1912 ( 2701 PWs) bands (ev): -18.1313 -18.1313 -11.6548 -11.6548 -7.3426 -7.3426 -7.3331 -7.3331 -7.2178 -7.2178 -0.0277 -0.0277 0.3969 0.3969 0.5488 0.5488 6.8742 6.8742 9.1778 9.1778 9.2164 9.2164 9.9104 9.9104 k = 0.1985 0.1985 0.1985 ( 2701 PWs) bands (ev): -18.1282 -18.1282 -11.6495 -11.6495 -7.3470 -7.3470 -7.3374 -7.3374 -7.2226 -7.2226 -0.0452 -0.0452 0.3746 0.3746 0.5217 0.5217 6.9721 6.9721 9.2264 9.2264 9.2630 9.2630 9.7805 9.7805 k = 0.2059 0.2059 0.2059 ( 2701 PWs) bands (ev): -18.1252 -18.1252 -11.6437 -11.6437 -7.3513 -7.3513 -7.3418 -7.3418 -7.2281 -7.2281 -0.0617 -0.0617 0.3530 0.3530 0.4944 0.4944 7.0689 7.0689 9.2624 9.2624 9.2956 9.2956 9.6489 9.6489 k = 0.2132 0.2132 0.2132 ( 2695 PWs) bands (ev): -18.1221 -18.1221 -11.6375 -11.6375 -7.3556 -7.3556 -7.3461 -7.3461 -7.2345 -7.2345 -0.0774 -0.0774 0.3323 0.3323 0.4668 0.4668 7.1642 7.1642 9.2837 9.2837 9.3126 9.3126 9.5204 9.5204 k = 0.2206 0.2206 0.2206 ( 2701 PWs) bands (ev): -18.1190 -18.1190 -11.6309 -11.6309 -7.3600 -7.3600 -7.3505 -7.3505 -7.2416 -7.2416 -0.0926 -0.0926 0.3124 0.3124 0.4390 0.4390 7.2575 7.2575 9.2899 9.2899 9.3146 9.3146 9.3969 9.3969 k = 0.2279 0.2279 0.2279 ( 2701 PWs) bands (ev): -18.1160 -18.1160 -11.6240 -11.6240 -7.3643 -7.3643 -7.3548 -7.3548 -7.2494 -7.2494 -0.1074 -0.1074 0.2934 0.2934 0.4111 0.4111 7.3481 7.3481 9.2724 9.2724 9.2906 9.2906 9.3040 9.3040 k = 0.2353 0.2353 0.2353 ( 2704 PWs) bands (ev): -18.1129 -18.1129 -11.6166 -11.6166 -7.3686 -7.3686 -7.3592 -7.3592 -7.2578 -7.2578 -0.1221 -0.1221 0.2754 0.2754 0.3831 0.3831 7.4351 7.4351 9.1691 9.1691 9.2682 9.2682 9.2840 9.2840 k = 0.2426 0.2426 0.2426 ( 2704 PWs) bands (ev): -18.1099 -18.1099 -11.6089 -11.6089 -7.3729 -7.3729 -7.3635 -7.3635 -7.2668 -7.2668 -0.1368 -0.1368 0.2583 0.2583 0.3550 0.3550 7.5172 7.5172 9.0705 9.0705 9.2438 9.2438 9.2575 9.2575 k = 0.2500 0.2500 0.2500 ( 2698 PWs) bands (ev): -18.1069 -18.1069 -11.6009 -11.6009 -7.3771 -7.3771 -7.3677 -7.3677 -7.2762 -7.2762 -0.1519 -0.1519 0.2422 0.2422 0.3270 0.3270 7.5929 7.5929 8.9841 8.9841 9.2148 9.2148 9.2269 9.2269 k = 0.2574 0.2574 0.2574 ( 2704 PWs) bands (ev): -18.1039 -18.1039 -11.5926 -11.5926 -7.3812 -7.3812 -7.3719 -7.3719 -7.2861 -7.2861 -0.1673 -0.1673 0.2270 0.2270 0.2990 0.2990 7.6602 7.6602 8.9126 8.9126 9.1829 9.1829 9.1937 9.1937 k = 0.2647 0.2647 0.2647 ( 2704 PWs) bands (ev): -18.1010 -18.1010 -11.5841 -11.5841 -7.3853 -7.3853 -7.3760 -7.3760 -7.2962 -7.2962 -0.1833 -0.1833 0.2125 0.2125 0.2711 0.2711 7.7167 7.7167 8.8588 8.8588 9.1495 9.1495 9.1593 9.1593 k = 0.2721 0.2721 0.2721 ( 2704 PWs) bands (ev): -18.0981 -18.0981 -11.5753 -11.5753 -7.3893 -7.3893 -7.3800 -7.3800 -7.3064 -7.3064 -0.2000 -0.2000 0.1986 0.1986 0.2434 0.2434 7.7602 7.7602 8.8253 8.8253 9.1153 9.1153 9.1244 9.1244 k = 0.2794 0.2794 0.2794 ( 2707 PWs) bands (ev): -18.0953 -18.0953 -11.5664 -11.5664 -7.3933 -7.3933 -7.3840 -7.3840 -7.3168 -7.3168 -0.2173 -0.2173 0.1851 0.1851 0.2158 0.2158 7.7895 7.7895 8.8138 8.8138 9.0812 9.0812 9.0896 9.0896 k = 0.2868 0.2868 0.2868 ( 2704 PWs) bands (ev): -18.0925 -18.0925 -11.5574 -11.5574 -7.3971 -7.3971 -7.3878 -7.3878 -7.3272 -7.3272 -0.2352 -0.2352 0.1719 0.1719 0.1885 0.1885 7.8047 7.8047 8.8243 8.8243 9.0475 9.0475 9.0555 9.0555 k = 0.2941 0.2941 0.2941 ( 2695 PWs) bands (ev): -18.0897 -18.0897 -11.5482 -11.5482 -7.4009 -7.4009 -7.3916 -7.3916 -7.3374 -7.3374 -0.2538 -0.2538 0.1586 0.1586 0.1616 0.1616 7.8081 7.8081 8.8548 8.8548 9.0148 9.0148 9.0222 9.0222 k = 0.3015 0.3015 0.3015 ( 2692 PWs) bands (ev): -18.0870 -18.0870 -11.5390 -11.5390 -7.4046 -7.4046 -7.3952 -7.3952 -7.3475 -7.3475 -0.2729 -0.2729 0.1349 0.1349 0.1451 0.1451 7.8032 7.8032 8.9014 8.9014 8.9837 8.9837 8.9901 8.9901 k = 0.3088 0.3088 0.3088 ( 2698 PWs) bands (ev): -18.0844 -18.0844 -11.5298 -11.5298 -7.4081 -7.4081 -7.3988 -7.3988 -7.3573 -7.3573 -0.2924 -0.2924 0.1087 0.1087 0.1312 0.1312 7.7937 7.7937 8.9445 8.9445 8.9591 8.9591 8.9705 8.9705 k = 0.3162 0.3162 0.3162 ( 2692 PWs) bands (ev): -18.0819 -18.0819 -11.5206 -11.5206 -7.4116 -7.4116 -7.4022 -7.4022 -7.3668 -7.3668 -0.3123 -0.3123 0.0829 0.0829 0.1166 0.1166 7.7829 7.7829 8.9208 8.9208 8.9296 8.9296 9.0351 9.0351 k = 0.3235 0.3235 0.3235 ( 2692 PWs) bands (ev): -18.0794 -18.0794 -11.5115 -11.5115 -7.4150 -7.4150 -7.4056 -7.4056 -7.3758 -7.3758 -0.3326 -0.3326 0.0576 0.0576 0.1012 0.1012 7.7736 7.7736 8.8935 8.8935 8.9016 8.9016 9.1119 9.1119 k = 0.3309 0.3309 0.3309 ( 2692 PWs) bands (ev): -18.0770 -18.0770 -11.5026 -11.5026 -7.4182 -7.4182 -7.4088 -7.4088 -7.3844 -7.3844 -0.3529 -0.3529 0.0328 0.0328 0.0850 0.0850 7.7677 7.7677 8.8672 8.8672 8.8750 8.8750 9.1941 9.1941 k = 0.3382 0.3382 0.3382 ( 2692 PWs) bands (ev): -18.0747 -18.0747 -11.4938 -11.4938 -7.4214 -7.4214 -7.4118 -7.4118 -7.3924 -7.3924 -0.3734 -0.3734 0.0087 0.0087 0.0678 0.0678 7.7665 7.7665 8.8423 8.8423 8.8500 8.8500 9.2798 9.2798 k = 0.3456 0.3456 0.3456 ( 2686 PWs) bands (ev): -18.0724 -18.0724 -11.4851 -11.4851 -7.4245 -7.4245 -7.4148 -7.4148 -7.3998 -7.3998 -0.3938 -0.3938 -0.0148 -0.0148 0.0496 0.0496 7.7709 7.7709 8.8189 8.8189 8.8265 8.8265 9.3677 9.3677 k = 0.3529 0.3529 0.3529 ( 2692 PWs) bands (ev): -18.0703 -18.0703 -11.4767 -11.4767 -7.4275 -7.4275 -7.4176 -7.4176 -7.4065 -7.4065 -0.4141 -0.4141 -0.0376 -0.0376 0.0305 0.0305 7.7814 7.7814 8.7970 8.7970 8.8045 8.8045 9.4570 9.4570 k = 0.3603 0.3603 0.3603 ( 2686 PWs) bands (ev): -18.0682 -18.0682 -11.4686 -11.4686 -7.4304 -7.4304 -7.4202 -7.4202 -7.4126 -7.4126 -0.4343 -0.4343 -0.0597 -0.0597 0.0106 0.0106 7.7983 7.7983 8.7766 8.7766 8.7840 8.7840 9.5469 9.5469 k = 0.3676 0.3676 0.3676 ( 2680 PWs) bands (ev): -18.0662 -18.0662 -11.4608 -11.4608 -7.4333 -7.4333 -7.4228 -7.4228 -7.4180 -7.4180 -0.4541 -0.4541 -0.0809 -0.0809 -0.0101 -0.0101 7.8217 7.8217 8.7577 8.7577 8.7650 8.7650 9.6369 9.6369 k = 0.3750 0.3750 0.3750 ( 2683 PWs) bands (ev): -18.0643 -18.0643 -11.4533 -11.4533 -7.4361 -7.4361 -7.4252 -7.4252 -7.4227 -7.4227 -0.4736 -0.4736 -0.1013 -0.1013 -0.0314 -0.0314 7.8514 7.8514 8.7401 8.7401 8.7475 8.7475 9.7263 9.7263 k = 0.3824 0.3824 0.3824 ( 2683 PWs) bands (ev): -18.0626 -18.0626 -11.4461 -11.4461 -7.4388 -7.4388 -7.4274 -7.4274 -7.4267 -7.4267 -0.4926 -0.4926 -0.1208 -0.1208 -0.0531 -0.0531 7.8872 7.8872 8.7240 8.7240 8.7313 8.7313 9.8148 9.8148 k = 0.3897 0.3897 0.3897 ( 2689 PWs) bands (ev): -18.0609 -18.0609 -11.4393 -11.4393 -7.4415 -7.4415 -7.4301 -7.4301 -7.4296 -7.4296 -0.5111 -0.5111 -0.1394 -0.1394 -0.0750 -0.0750 7.9287 7.9287 8.7091 8.7091 8.7164 8.7164 9.9019 9.9019 k = 0.3971 0.3971 0.3971 ( 2695 PWs) bands (ev): -18.0593 -18.0593 -11.4329 -11.4329 -7.4439 -7.4439 -7.4330 -7.4330 -7.4316 -7.4316 -0.5290 -0.5290 -0.1570 -0.1570 -0.0969 -0.0969 7.9754 7.9754 8.6956 8.6956 8.7029 8.7029 9.9874 9.9874 k = 0.4044 0.4044 0.4044 ( 2686 PWs) bands (ev): -18.0578 -18.0578 -11.4269 -11.4269 -7.4462 -7.4462 -7.4353 -7.4353 -7.4334 -7.4334 -0.5462 -0.5462 -0.1736 -0.1736 -0.1185 -0.1185 8.0266 8.0266 8.6833 8.6833 8.6906 8.6906 10.0709 10.0709 k = 0.4118 0.4118 0.4118 ( 2683 PWs) bands (ev): -18.0564 -18.0564 -11.4213 -11.4213 -7.4482 -7.4482 -7.4373 -7.4373 -7.4351 -7.4351 -0.5627 -0.5627 -0.1891 -0.1891 -0.1396 -0.1396 8.0816 8.0816 8.6722 8.6722 8.6795 8.6795 10.1520 10.1520 k = 0.4191 0.4191 0.4191 ( 2683 PWs) bands (ev): -18.0551 -18.0551 -11.4161 -11.4161 -7.4499 -7.4499 -7.4390 -7.4390 -7.4366 -7.4366 -0.5783 -0.5783 -0.2036 -0.2036 -0.1599 -0.1599 8.1396 8.1396 8.6622 8.6622 8.6695 8.6695 10.2307 10.2307 k = 0.4265 0.4265 0.4265 ( 2689 PWs) bands (ev): -18.0539 -18.0539 -11.4114 -11.4114 -7.4514 -7.4514 -7.4404 -7.4404 -7.4381 -7.4381 -0.5931 -0.5931 -0.2169 -0.2169 -0.1793 -0.1793 8.1995 8.1995 8.6533 8.6533 8.6605 8.6605 10.3065 10.3065 k = 0.4338 0.4338 0.4338 ( 2683 PWs) bands (ev): -18.0528 -18.0528 -11.4071 -11.4071 -7.4527 -7.4527 -7.4416 -7.4416 -7.4394 -7.4394 -0.6067 -0.6067 -0.2290 -0.2290 -0.1975 -0.1975 8.2603 8.2603 8.6454 8.6454 8.6526 8.6526 10.3794 10.3794 k = 0.4412 0.4412 0.4412 ( 2686 PWs) bands (ev): -18.0519 -18.0519 -11.4033 -11.4033 -7.4537 -7.4537 -7.4425 -7.4425 -7.4405 -7.4405 -0.6193 -0.6193 -0.2399 -0.2399 -0.2143 -0.2143 8.3208 8.3208 8.6385 8.6385 8.6457 8.6457 10.4492 10.4492 k = 0.4485 0.4485 0.4485 ( 2686 PWs) bands (ev): -18.0510 -18.0510 -11.3999 -11.3999 -7.4546 -7.4546 -7.4432 -7.4432 -7.4415 -7.4415 -0.6307 -0.6307 -0.2496 -0.2496 -0.2295 -0.2295 8.3796 8.3796 8.6326 8.6326 8.6397 8.6397 10.5156 10.5156 k = 0.4559 0.4559 0.4559 ( 2686 PWs) bands (ev): -18.0503 -18.0503 -11.3970 -11.3970 -7.4553 -7.4553 -7.4437 -7.4437 -7.4424 -7.4424 -0.6408 -0.6408 -0.2581 -0.2581 -0.2430 -0.2430 8.4351 8.4351 8.6275 8.6275 8.6346 8.6346 10.5782 10.5782 k = 0.4632 0.4632 0.4632 ( 2680 PWs) bands (ev): -18.0496 -18.0496 -11.3945 -11.3945 -7.4558 -7.4558 -7.4441 -7.4441 -7.4431 -7.4431 -0.6495 -0.6495 -0.2653 -0.2653 -0.2547 -0.2547 8.4860 8.4860 8.6233 8.6233 8.6304 8.6304 10.6361 10.6361 k = 0.4706 0.4706 0.4706 ( 2680 PWs) bands (ev): -18.0491 -18.0491 -11.3925 -11.3925 -7.4563 -7.4563 -7.4444 -7.4444 -7.4437 -7.4437 -0.6568 -0.6568 -0.2712 -0.2712 -0.2643 -0.2643 8.5304 8.5304 8.6200 8.6200 8.6269 8.6269 10.6875 10.6875 k = 0.4779 0.4779 0.4779 ( 2680 PWs) bands (ev): -18.0487 -18.0487 -11.3909 -11.3909 -7.4566 -7.4566 -7.4446 -7.4446 -7.4442 -7.4442 -0.6625 -0.6625 -0.2759 -0.2759 -0.2719 -0.2719 8.5669 8.5669 8.6176 8.6176 8.6243 8.6243 10.7297 10.7297 k = 0.4853 0.4853 0.4853 ( 2662 PWs) bands (ev): -18.0484 -18.0484 -11.3898 -11.3898 -7.4568 -7.4568 -7.4447 -7.4447 -7.4445 -7.4445 -0.6666 -0.6666 -0.2792 -0.2792 -0.2774 -0.2774 8.5936 8.5936 8.6164 8.6164 8.6224 8.6224 10.7596 10.7596 k = 0.4926 0.4926 0.4926 ( 2626 PWs) bands (ev): -18.0482 -18.0482 -11.3891 -11.3891 -7.4569 -7.4569 -7.4447 -7.4447 -7.4447 -7.4447 -0.6691 -0.6691 -0.2811 -0.2811 -0.2807 -0.2807 8.6078 8.6078 8.6182 8.6182 8.6214 8.6214 10.7765 10.7765 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -18.0482 -18.0482 -11.3888 -11.3888 -7.4569 -7.4569 -7.4447 -7.4447 -7.4447 -7.4447 -0.6699 -0.6699 -0.2818 -0.2818 -0.2818 -0.2818 8.6103 8.6103 8.6211 8.6211 8.6211 8.6211 10.7819 10.7819 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -18.0482 -18.0482 -11.3888 -11.3888 -7.4569 -7.4569 -7.4447 -7.4447 -7.4447 -7.4447 -0.6699 -0.6699 -0.2818 -0.2818 -0.2818 -0.2818 8.6103 8.6103 8.6211 8.6211 8.6211 8.6211 10.7819 10.7819 k = 0.4909 0.5000 0.4909 ( 2620 PWs) bands (ev): -18.0482 -18.0482 -11.3891 -11.3891 -7.4569 -7.4569 -7.4448 -7.4448 -7.4446 -7.4446 -0.6691 -0.6691 -0.2812 -0.2812 -0.2806 -0.2806 8.6076 8.6078 8.6180 8.6183 8.6214 8.6214 10.7760 10.7768 k = 0.4818 0.5000 0.4818 ( 2660 PWs) bands (ev): -18.0484 -18.0484 -11.3898 -11.3898 -7.4568 -7.4568 -7.4450 -7.4450 -7.4441 -7.4441 -0.6666 -0.6665 -0.2794 -0.2794 -0.2770 -0.2770 8.5927 8.5935 8.6160 8.6169 8.6225 8.6225 10.7559 10.7617 k = 0.4727 0.5000 0.4727 ( 2676 PWs) bands (ev): -18.0488 -18.0488 -11.3909 -11.3909 -7.4568 -7.4567 -7.4453 -7.4452 -7.4434 -7.4434 -0.6624 -0.6623 -0.2764 -0.2764 -0.2711 -0.2710 8.5652 8.5663 8.6170 8.6183 8.6244 8.6244 10.7197 10.7351 k = 0.4636 0.5000 0.4636 ( 2680 PWs) bands (ev): -18.0492 -18.0492 -11.3925 -11.3925 -7.4569 -7.4567 -7.4454 -7.4453 -7.4422 -7.4422 -0.6567 -0.6564 -0.2723 -0.2722 -0.2628 -0.2626 8.5277 8.5289 8.6193 8.6209 8.6270 8.6271 10.6703 10.6962 k = 0.4545 0.5000 0.4545 ( 2680 PWs) bands (ev): -18.0497 -18.0497 -11.3946 -11.3946 -7.4573 -7.4570 -7.4453 -7.4450 -7.4408 -7.4408 -0.6495 -0.6489 -0.2671 -0.2669 -0.2522 -0.2518 8.4818 8.4832 8.6225 8.6245 8.6305 8.6306 10.6125 10.6467 k = 0.4455 0.5000 0.4455 ( 2688 PWs) bands (ev): -18.0503 -18.0503 -11.3971 -11.3971 -7.4582 -7.4577 -7.4448 -7.4442 -7.4390 -7.4390 -0.6409 -0.6400 -0.2608 -0.2604 -0.2393 -0.2386 8.4292 8.4305 8.6265 8.6288 8.6348 8.6349 10.5500 10.5901 k = 0.4364 0.5000 0.4364 ( 2688 PWs) bands (ev): -18.0511 -18.0511 -11.4000 -11.4000 -7.4595 -7.4589 -7.4437 -7.4430 -7.4369 -7.4368 -0.6311 -0.6296 -0.2534 -0.2529 -0.2241 -0.2231 8.3712 8.3725 8.6313 8.6340 8.6398 8.6400 10.4848 10.5288 k = 0.4273 0.5000 0.4273 ( 2688 PWs) bands (ev): -18.0519 -18.0519 -11.4034 -11.4034 -7.4612 -7.4605 -7.4422 -7.4413 -7.4344 -7.4343 -0.6202 -0.6180 -0.2451 -0.2443 -0.2068 -0.2054 8.3094 8.3105 8.6370 8.6399 8.6456 8.6460 10.4177 10.4643 k = 0.4182 0.5000 0.4182 ( 2682 PWs) bands (ev): -18.0529 -18.0529 -11.4073 -11.4073 -7.4633 -7.4624 -7.4402 -7.4392 -7.4315 -7.4314 -0.6083 -0.6053 -0.2359 -0.2348 -0.1873 -0.1854 8.2451 8.2460 8.6434 8.6467 8.6523 8.6527 10.3493 10.3977 k = 0.4091 0.5000 0.4091 ( 2682 PWs) bands (ev): -18.0539 -18.0539 -11.4115 -11.4115 -7.4655 -7.4645 -7.4378 -7.4367 -7.4283 -7.4281 -0.5956 -0.5916 -0.2259 -0.2242 -0.1658 -0.1633 8.1795 8.1802 8.6506 8.6543 8.6597 8.6602 10.2800 10.3293 k = 0.4000 0.5000 0.4000 ( 2678 PWs) bands (ev): -18.0551 -18.0551 -11.4162 -11.4162 -7.4679 -7.4668 -7.4351 -7.4338 -7.4247 -7.4245 -0.5824 -0.5771 -0.2150 -0.2128 -0.1424 -0.1391 8.1137 8.1142 8.6586 8.6628 8.6680 8.6685 10.2100 10.2597 k = 0.3909 0.5000 0.3909 ( 2678 PWs) bands (ev): -18.0564 -18.0564 -11.4213 -11.4213 -7.4703 -7.4691 -7.4321 -7.4307 -7.4208 -7.4206 -0.5688 -0.5621 -0.2034 -0.2005 -0.1171 -0.1130 8.0487 8.0490 8.6673 8.6722 8.6770 8.6774 10.1396 10.1892 k = 0.3818 0.5000 0.3818 ( 2694 PWs) bands (ev): -18.0578 -18.0578 -11.4268 -11.4268 -7.4727 -7.4715 -7.4288 -7.4272 -7.4166 -7.4164 -0.5549 -0.5466 -0.1910 -0.1873 -0.0900 -0.0850 7.9853 7.9854 8.6766 8.6824 8.6868 8.6869 10.0691 10.1184 k = 0.3727 0.5000 0.3727 ( 2690 PWs) bands (ev): -18.0592 -18.0592 -11.4327 -11.4327 -7.4750 -7.4737 -7.4251 -7.4234 -7.4121 -7.4119 -0.5411 -0.5310 -0.1779 -0.1732 -0.0614 -0.0555 7.9242 7.9245 8.6864 8.6935 8.6968 8.6976 9.9988 10.0476 k = 0.3636 0.5000 0.3636 ( 2690 PWs) bands (ev): -18.0608 -18.0608 -11.4389 -11.4389 -7.4772 -7.4758 -7.4212 -7.4193 -7.4073 -7.4070 -0.5276 -0.5155 -0.1642 -0.1583 -0.0312 -0.0243 7.8660 7.8666 8.6965 8.7050 8.7076 8.7093 9.9294 9.9774 k = 0.3545 0.5000 0.3545 ( 2694 PWs) bands (ev): -18.0624 -18.0624 -11.4455 -11.4455 -7.4792 -7.4777 -7.4169 -7.4149 -7.4022 -7.4019 -0.5146 -0.5004 -0.1496 -0.1425 0.0003 0.0081 7.8116 7.8124 8.7064 8.7158 8.7201 8.7221 9.8612 9.9084 k = 0.3455 0.5000 0.3455 ( 2686 PWs) bands (ev): -18.0641 -18.0641 -11.4525 -11.4525 -7.4809 -7.4794 -7.4123 -7.4102 -7.3968 -7.3966 -0.5023 -0.4859 -0.1343 -0.1258 0.0329 0.0417 7.7613 7.7624 8.7157 8.7255 8.7343 8.7360 9.7949 9.8413 k = 0.3364 0.5000 0.3364 ( 2694 PWs) bands (ev): -18.0659 -18.0659 -11.4598 -11.4598 -7.4824 -7.4808 -7.4074 -7.4052 -7.3913 -7.3910 -0.4911 -0.4724 -0.1182 -0.1082 0.0665 0.0763 7.7156 7.7171 8.7240 8.7341 8.7498 8.7512 9.7314 9.7769 k = 0.3273 0.5000 0.3273 ( 2690 PWs) bands (ev): -18.0677 -18.0677 -11.4674 -11.4674 -7.4835 -7.4818 -7.4022 -7.3998 -7.3855 -7.3852 -0.4811 -0.4601 -0.1011 -0.0896 0.1010 0.1117 7.6750 7.6767 8.7305 8.7410 8.7665 8.7676 9.6715 9.7162 k = 0.3182 0.5000 0.3182 ( 2694 PWs) bands (ev): -18.0696 -18.0696 -11.4753 -11.4753 -7.4843 -7.4824 -7.3967 -7.3942 -7.3795 -7.3792 -0.4725 -0.4493 -0.0830 -0.0700 0.1360 0.1476 7.6397 7.6418 8.7344 8.7453 8.7845 8.7854 9.6165 9.6604 k = 0.3091 0.5000 0.3091 ( 2690 PWs) bands (ev): -18.0716 -18.0716 -11.4835 -11.4835 -7.4846 -7.4826 -7.3910 -7.3883 -7.3733 -7.3730 -0.4657 -0.4404 -0.0638 -0.0493 0.1715 0.1840 7.6100 7.6125 8.7348 8.7462 8.8037 8.8044 9.5676 9.6108 k = 0.3000 0.5000 0.3000 ( 2694 PWs) bands (ev): -18.0736 -18.0736 -11.4919 -11.4919 -7.4844 -7.4824 -7.3849 -7.3821 -7.3670 -7.3667 -0.4607 -0.4334 -0.0435 -0.0276 0.2073 0.2205 7.5862 7.5890 8.7305 8.7423 8.8242 8.8248 9.5263 9.5686 k = 0.2909 0.5000 0.2909 ( 2688 PWs) bands (ev): -18.0756 -18.0756 -11.5006 -11.5005 -7.4838 -7.4817 -7.3786 -7.3756 -7.3606 -7.3602 -0.4576 -0.4287 -0.0221 -0.0048 0.2432 0.2570 7.5684 7.5716 8.7207 8.7326 8.8460 8.8466 9.4939 9.5353 k = 0.2818 0.5000 0.2818 ( 2688 PWs) bands (ev): -18.0777 -18.0777 -11.5094 -11.5094 -7.4827 -7.4805 -7.3721 -7.3690 -7.3540 -7.3536 -0.4567 -0.4263 0.0005 0.0190 0.2790 0.2933 7.5568 7.5604 8.7044 8.7163 8.8693 8.8697 9.4715 9.5119 k = 0.2727 0.5000 0.2727 ( 2688 PWs) bands (ev): -18.0798 -18.0798 -11.5184 -11.5183 -7.4810 -7.4787 -7.3654 -7.3620 -7.3473 -7.3470 -0.4580 -0.4263 0.0242 0.0437 0.3145 0.3293 7.5514 7.5554 8.6813 8.6930 8.8939 8.8943 9.4596 9.4989 k = 0.2636 0.5000 0.2636 ( 2692 PWs) bands (ev): -18.0820 -18.0820 -11.5275 -11.5275 -7.4788 -7.4764 -7.3584 -7.3549 -7.3406 -7.3402 -0.4613 -0.4287 0.0489 0.0693 0.3496 0.3647 7.5523 7.5567 8.6517 8.6631 8.9200 8.9204 9.4582 9.4964 k = 0.2545 0.5000 0.2545 ( 2704 PWs) bands (ev): -18.0842 -18.0841 -11.5367 -11.5367 -7.4761 -7.4736 -7.3513 -7.3477 -7.3338 -7.3334 -0.4669 -0.4336 0.0745 0.0956 0.3841 0.3994 7.5594 7.5641 8.6162 8.6273 8.9476 8.9479 9.4664 9.5038 k = 0.2455 0.5000 0.2455 ( 2704 PWs) bands (ev): -18.0863 -18.0863 -11.5460 -11.5460 -7.4728 -7.4702 -7.3441 -7.3403 -7.3270 -7.3266 -0.4745 -0.4408 0.1009 0.1226 0.4179 0.4333 7.5727 7.5778 8.5760 8.5869 8.9767 8.9770 9.4833 9.5201 k = 0.2364 0.5000 0.2364 ( 2696 PWs) bands (ev): -18.0885 -18.0885 -11.5554 -11.5554 -7.4690 -7.4663 -7.3367 -7.3327 -7.3202 -7.3197 -0.4841 -0.4502 0.1280 0.1502 0.4509 0.4662 7.5921 7.5975 8.5323 8.5431 9.0073 9.0076 9.5076 9.5442 k = 0.2273 0.5000 0.2273 ( 2704 PWs) bands (ev): -18.0907 -18.0906 -11.5647 -11.5647 -7.4647 -7.4619 -7.3293 -7.3252 -7.3134 -7.3129 -0.4955 -0.4616 0.1555 0.1781 0.4829 0.4981 7.6174 7.6229 8.4861 8.4972 9.0396 9.0399 9.5382 9.5749 k = 0.2182 0.5000 0.2182 ( 2704 PWs) bands (ev): -18.0928 -18.0928 -11.5741 -11.5740 -7.4599 -7.4569 -7.3219 -7.3175 -7.3066 -7.3061 -0.5088 -0.4751 0.1833 0.2062 0.5140 0.5288 7.6483 7.6539 8.4386 8.4501 9.0734 9.0737 9.5740 9.6112 k = 0.2091 0.5000 0.2091 ( 2710 PWs) bands (ev): -18.0950 -18.0950 -11.5834 -11.5833 -7.4546 -7.4515 -7.3144 -7.3099 -7.2999 -7.2994 -0.5235 -0.4902 0.2112 0.2344 0.5439 0.5583 7.6845 7.6899 8.3906 8.4030 9.1088 9.1091 9.6139 9.6521 k = 0.2000 0.5000 0.2000 ( 2714 PWs) bands (ev): -18.0971 -18.0971 -11.5925 -11.5925 -7.4488 -7.4456 -7.3070 -7.3024 -7.2933 -7.2927 -0.5397 -0.5070 0.2391 0.2625 0.5727 0.5864 7.7257 7.7306 8.3429 8.3566 9.1458 9.1461 9.6572 9.6968 k = 0.1909 0.5000 0.1909 ( 2710 PWs) bands (ev): -18.0992 -18.0991 -11.6016 -11.6016 -7.4426 -7.4393 -7.2997 -7.2949 -7.2867 -7.2861 -0.5571 -0.5250 0.2669 0.2904 0.6003 0.6133 7.7712 7.7753 8.2964 8.3118 9.1844 9.1848 9.7029 9.7442 k = 0.1818 0.5000 0.1818 ( 2706 PWs) bands (ev): -18.1012 -18.1012 -11.6105 -11.6105 -7.4360 -7.4327 -7.2925 -7.2876 -7.2802 -7.2796 -0.5755 -0.5443 0.2942 0.3179 0.6267 0.6389 7.8205 7.8227 8.2516 8.2698 9.2247 9.2250 9.7503 9.7937 k = 0.1727 0.5000 0.1727 ( 2714 PWs) bands (ev): -18.1032 -18.1032 -11.6192 -11.6192 -7.4291 -7.4256 -7.2855 -7.2806 -7.2738 -7.2733 -0.5947 -0.5644 0.3210 0.3447 0.6518 0.6631 7.8711 7.8721 8.2099 8.2322 9.2665 9.2669 9.7985 9.8442 k = 0.1636 0.5000 0.1636 ( 2714 PWs) bands (ev): -18.1051 -18.1051 -11.6277 -11.6277 -7.4219 -7.4184 -7.2787 -7.2738 -7.2676 -7.2672 -0.6145 -0.5852 0.3472 0.3708 0.6758 0.6861 7.9171 7.9238 8.1735 8.2024 9.3098 9.3103 9.8469 9.8952 k = 0.1545 0.5000 0.1545 ( 2712 PWs) bands (ev): -18.1070 -18.1070 -11.6359 -11.6359 -7.4144 -7.4108 -7.2722 -7.2673 -7.2615 -7.2612 -0.6347 -0.6065 0.3725 0.3960 0.6985 0.7077 7.9539 7.9691 8.1483 8.1867 9.3547 9.3552 9.8945 9.9457 k = 0.1455 0.5000 0.1455 ( 2712 PWs) bands (ev): -18.1088 -18.1088 -11.6439 -11.6439 -7.4068 -7.4032 -7.2659 -7.2611 -7.2555 -7.2554 -0.6550 -0.6281 0.3968 0.4202 0.7200 0.7282 7.9716 7.9932 8.1488 8.1944 9.4010 9.4015 9.9406 9.9950 k = 0.1364 0.5000 0.1364 ( 2708 PWs) bands (ev): -18.1105 -18.1105 -11.6515 -11.6515 -7.3991 -7.3954 -7.2600 -7.2553 -7.2498 -7.2497 -0.6753 -0.6497 0.4200 0.4431 0.7403 0.7474 7.9676 7.9869 8.1838 8.2278 9.4487 9.4492 9.9842 10.0426 k = 0.1273 0.5000 0.1273 ( 2708 PWs) bands (ev): -18.1122 -18.1122 -11.6588 -11.6588 -7.3913 -7.3875 -7.2543 -7.2499 -7.2445 -7.2442 -0.6953 -0.6711 0.4420 0.4646 0.7595 0.7656 7.9499 7.9643 8.2386 8.2783 9.4975 9.4981 10.0228 10.0880 k = 0.1182 0.5000 0.1182 ( 2712 PWs) bands (ev): -18.1138 -18.1138 -11.6657 -11.6657 -7.3835 -7.3798 -7.2491 -7.2448 -7.2394 -7.2390 -0.7149 -0.6921 0.4626 0.4847 0.7776 0.7826 7.9263 7.9369 8.3009 8.3372 9.5473 9.5480 10.0488 10.0787 k = 0.1091 0.5000 0.1091 ( 2716 PWs) bands (ev): -18.1152 -18.1152 -11.6722 -11.6722 -7.3758 -7.3721 -7.2442 -7.2402 -7.2347 -7.2341 -0.7338 -0.7125 0.4819 0.5032 0.7945 0.7985 7.9011 7.9089 8.3658 8.3996 9.5978 9.5986 10.0533 10.0648 k = 0.1000 0.5000 0.1000 ( 2708 PWs) bands (ev): -18.1166 -18.1166 -11.6783 -11.6783 -7.3683 -7.3646 -7.2396 -7.2358 -7.2303 -7.2296 -0.7518 -0.7321 0.4997 0.5201 0.8102 0.8134 7.8761 7.8821 8.4310 8.4628 9.6486 9.6494 10.0479 10.0532 k = 0.0909 0.5000 0.0909 ( 2710 PWs) bands (ev): -18.1179 -18.1179 -11.6839 -11.6839 -7.3610 -7.3574 -7.2355 -7.2319 -7.2263 -7.2255 -0.7688 -0.7508 0.5160 0.5353 0.8249 0.8272 7.8523 7.8569 8.4950 8.5250 9.6988 9.6997 10.0420 10.0447 k = 0.0818 0.5000 0.0818 ( 2710 PWs) bands (ev): -18.1191 -18.1190 -11.6891 -11.6891 -7.3540 -7.3506 -7.2317 -7.2283 -7.2227 -7.2218 -0.7847 -0.7683 0.5308 0.5488 0.8383 0.8400 7.8302 7.8338 8.5566 8.5848 9.7471 9.7482 10.0392 10.0404 k = 0.0727 0.5000 0.0727 ( 2716 PWs) bands (ev): -18.1201 -18.1201 -11.6938 -11.6938 -7.3474 -7.3442 -7.2283 -7.2252 -7.2194 -7.2186 -0.7991 -0.7845 0.5440 0.5605 0.8505 0.8517 7.8101 7.8128 8.6148 8.6410 9.7916 9.7927 10.0421 10.0426 k = 0.0636 0.5000 0.0636 ( 2712 PWs) bands (ev): -18.1211 -18.1211 -11.6979 -11.6979 -7.3413 -7.3383 -7.2253 -7.2224 -7.2165 -7.2158 -0.8121 -0.7992 0.5557 0.5706 0.8615 0.8622 7.7921 7.7943 8.6687 8.6927 9.8293 9.8303 10.0540 10.0541 k = 0.0545 0.5000 0.0545 ( 2720 PWs) bands (ev): -18.1219 -18.1219 -11.7016 -11.7016 -7.3358 -7.3330 -7.2227 -7.2200 -7.2140 -7.2134 -0.8235 -0.8124 0.5660 0.5790 0.8711 0.8715 7.7764 7.7781 8.7174 8.7389 9.8571 9.8579 10.0779 10.0779 k = 0.0455 0.5000 0.0455 ( 2720 PWs) bands (ev): -18.1226 -18.1226 -11.7047 -11.7047 -7.3309 -7.3285 -7.2205 -7.2181 -7.2119 -7.2114 -0.8332 -0.8239 0.5747 0.5859 0.8793 0.8795 7.7631 7.7643 8.7603 8.7788 9.8745 9.8750 10.1144 10.1145 k = 0.0364 0.5000 0.0364 ( 2716 PWs) bands (ev): -18.1232 -18.1232 -11.7073 -11.7073 -7.3267 -7.3247 -7.2186 -7.2166 -7.2102 -7.2098 -0.8411 -0.8336 0.5821 0.5911 0.8862 0.8862 7.7521 7.7530 8.7966 8.8119 9.8839 9.8842 10.1609 10.1611 k = 0.0273 0.5000 0.0273 ( 2712 PWs) bands (ev): -18.1236 -18.1236 -11.7093 -11.7093 -7.3233 -7.3217 -7.2170 -7.2155 -7.2089 -7.2086 -0.8471 -0.8415 0.5880 0.5949 0.8915 0.8915 7.7435 7.7442 8.8258 8.8376 9.8885 9.8886 10.2140 10.2143 k = 0.0182 0.5000 0.0182 ( 2720 PWs) bands (ev): -18.1240 -18.1240 -11.7107 -11.7107 -7.3207 -7.3196 -7.2159 -7.2148 -7.2079 -7.2077 -0.8512 -0.8474 0.5926 0.5972 0.8953 0.8954 7.7374 7.7378 8.8476 8.8556 9.8904 9.8905 10.2708 10.2712 k = 0.0091 0.5000 0.0091 ( 2730 PWs) bands (ev): -18.1242 -18.1242 -11.7116 -11.7116 -7.3190 -7.3185 -7.2151 -7.2145 -7.2074 -7.2073 -0.8532 -0.8514 0.5958 0.5981 0.8977 0.8977 7.7338 7.7340 8.8616 8.8656 9.8911 9.8911 10.3273 10.3275 k = 0.0000 0.5000-0.0000 ( 2730 PWs) bands (ev): -18.1242 -18.1242 -11.7119 -11.7119 -7.3183 -7.3183 -7.2146 -7.2146 -7.2071 -7.2071 -0.8533 -0.8533 0.5976 0.5976 0.8985 0.8985 7.7327 7.7327 8.8676 8.8676 9.8913 9.8913 10.3620 10.3620 k = 0.5000 0.5000-0.0000 ( 2704 PWs) bands (ev): -18.0838 -18.0838 -11.5235 -11.5235 -7.5565 -7.5565 -7.5522 -7.5522 -7.1422 -7.1422 -0.3104 -0.3104 -0.0109 -0.0109 0.9702 0.9702 6.5688 6.5688 7.4983 7.4983 9.0651 9.0651 9.0671 9.0671 k = 0.5000 0.5000 0.0128 ( 2696 PWs) bands (ev): -18.0837 -18.0837 -11.5233 -11.5233 -7.5563 -7.5563 -7.5520 -7.5520 -7.1427 -7.1427 -0.3109 -0.3109 -0.0113 -0.0113 0.9674 0.9674 6.5710 6.5710 7.5038 7.5038 9.0639 9.0639 9.0660 9.0660 k = 0.5000 0.5000 0.0256 ( 2696 PWs) bands (ev): -18.0836 -18.0836 -11.5227 -11.5227 -7.5559 -7.5559 -7.5515 -7.5515 -7.1442 -7.1442 -0.3123 -0.3123 -0.0126 -0.0126 0.9590 0.9590 6.5774 6.5774 7.5200 7.5200 9.0604 9.0604 9.0625 9.0625 k = 0.5000 0.5000 0.0385 ( 2696 PWs) bands (ev): -18.0833 -18.0833 -11.5217 -11.5217 -7.5550 -7.5550 -7.5507 -7.5507 -7.1467 -7.1467 -0.3146 -0.3146 -0.0148 -0.0148 0.9451 0.9451 6.5881 6.5881 7.5469 7.5469 9.0545 9.0545 9.0568 9.0568 k = 0.5000 0.5000 0.0513 ( 2696 PWs) bands (ev): -18.0829 -18.0829 -11.5202 -11.5202 -7.5539 -7.5539 -7.5495 -7.5495 -7.1502 -7.1502 -0.3179 -0.3179 -0.0177 -0.0177 0.9260 0.9260 6.6032 6.6032 7.5841 7.5841 9.0465 9.0465 9.0490 9.0490 k = 0.5000 0.5000 0.0641 ( 2696 PWs) bands (ev): -18.0824 -18.0824 -11.5184 -11.5184 -7.5525 -7.5525 -7.5480 -7.5480 -7.1547 -7.1547 -0.3220 -0.3220 -0.0215 -0.0215 0.9019 0.9019 6.6227 6.6227 7.6313 7.6313 9.0364 9.0364 9.0392 9.0392 k = 0.5000 0.5000 0.0769 ( 2700 PWs) bands (ev): -18.0818 -18.0818 -11.5161 -11.5161 -7.5508 -7.5508 -7.5462 -7.5462 -7.1601 -7.1601 -0.3271 -0.3271 -0.0261 -0.0261 0.8732 0.8732 6.6465 6.6465 7.6880 7.6880 9.0244 9.0244 9.0274 9.0274 k = 0.5000 0.5000 0.0897 ( 2700 PWs) bands (ev): -18.0811 -18.0811 -11.5135 -11.5135 -7.5487 -7.5487 -7.5441 -7.5441 -7.1664 -7.1664 -0.3329 -0.3329 -0.0315 -0.0315 0.8401 0.8401 6.6748 6.6748 7.7536 7.7536 9.0107 9.0107 9.0140 9.0140 k = 0.5000 0.5000 0.1026 ( 2708 PWs) bands (ev): -18.0803 -18.0803 -11.5105 -11.5105 -7.5465 -7.5465 -7.5417 -7.5417 -7.1736 -7.1736 -0.3397 -0.3397 -0.0376 -0.0376 0.8031 0.8031 6.7074 6.7074 7.8276 7.8276 8.9955 8.9955 8.9991 8.9991 k = 0.5000 0.5000 0.1154 ( 2700 PWs) bands (ev): -18.0794 -18.0794 -11.5072 -11.5072 -7.5439 -7.5439 -7.5390 -7.5390 -7.1816 -7.1816 -0.3472 -0.3472 -0.0444 -0.0444 0.7626 0.7626 6.7445 6.7445 7.9093 7.9093 8.9791 8.9791 8.9829 8.9829 k = 0.5000 0.5000 0.1282 ( 2704 PWs) bands (ev): -18.0784 -18.0784 -11.5036 -11.5036 -7.5411 -7.5411 -7.5361 -7.5361 -7.1903 -7.1903 -0.3555 -0.3555 -0.0518 -0.0518 0.7191 0.7191 6.7858 6.7858 7.9981 7.9981 8.9615 8.9615 8.9656 8.9656 k = 0.5000 0.5000 0.1410 ( 2704 PWs) bands (ev): -18.0773 -18.0773 -11.4996 -11.4996 -7.5380 -7.5380 -7.5329 -7.5329 -7.1997 -7.1997 -0.3645 -0.3645 -0.0599 -0.0599 0.6730 0.6730 6.8314 6.8314 8.0934 8.0934 8.9432 8.9432 8.9475 8.9475 k = 0.5000 0.5000 0.1538 ( 2704 PWs) bands (ev): -18.0762 -18.0762 -11.4954 -11.4954 -7.5347 -7.5347 -7.5295 -7.5295 -7.2097 -7.2097 -0.3742 -0.3742 -0.0685 -0.0685 0.6248 0.6248 6.8811 6.8811 8.1945 8.1945 8.9242 8.9242 8.9288 8.9288 k = 0.5000 0.5000 0.1667 ( 2708 PWs) bands (ev): -18.0750 -18.0750 -11.4909 -11.4909 -7.5313 -7.5313 -7.5259 -7.5259 -7.2202 -7.2202 -0.3846 -0.3846 -0.0776 -0.0776 0.5750 0.5750 6.9348 6.9348 8.3007 8.3007 8.9048 8.9048 8.9096 8.9096 k = 0.5000 0.5000 0.1795 ( 2700 PWs) bands (ev): -18.0737 -18.0737 -11.4862 -11.4862 -7.5276 -7.5276 -7.5221 -7.5221 -7.2313 -7.2313 -0.3956 -0.3956 -0.0872 -0.0872 0.5240 0.5240 6.9923 6.9923 8.4113 8.4113 8.8853 8.8853 8.8903 8.8903 k = 0.5000 0.5000 0.1923 ( 2700 PWs) bands (ev): -18.0724 -18.0724 -11.4813 -11.4813 -7.5239 -7.5239 -7.5182 -7.5182 -7.2427 -7.2427 -0.4071 -0.4071 -0.0972 -0.0972 0.4722 0.4722 7.0535 7.0535 8.5256 8.5256 8.8658 8.8658 8.8709 8.8709 k = 0.5000 0.5000 0.2051 ( 2700 PWs) bands (ev): -18.0711 -18.0711 -11.4762 -11.4762 -7.5200 -7.5200 -7.5142 -7.5142 -7.2545 -7.2545 -0.4192 -0.4192 -0.1074 -0.1074 0.4200 0.4200 7.1183 7.1183 8.6430 8.6430 8.8466 8.8466 8.8516 8.8516 k = 0.5000 0.5000 0.2179 ( 2692 PWs) bands (ev): -18.0697 -18.0697 -11.4710 -11.4710 -7.5159 -7.5159 -7.5100 -7.5100 -7.2665 -7.2665 -0.4317 -0.4317 -0.1180 -0.1180 0.3679 0.3679 7.1862 7.1862 8.7615 8.7615 8.8290 8.8290 8.8327 8.8327 k = 0.5000 0.5000 0.2308 ( 2684 PWs) bands (ev): -18.0683 -18.0683 -11.4657 -11.4657 -7.5118 -7.5118 -7.5057 -7.5057 -7.2787 -7.2787 -0.4447 -0.4447 -0.1287 -0.1287 0.3161 0.3161 7.2573 7.2573 8.8063 8.8063 8.8141 8.8141 8.8875 8.8875 k = 0.5000 0.5000 0.2436 ( 2684 PWs) bands (ev): -18.0668 -18.0668 -11.4603 -11.4603 -7.5077 -7.5077 -7.5014 -7.5014 -7.2910 -7.2910 -0.4580 -0.4580 -0.1396 -0.1396 0.2651 0.2651 7.3311 7.3311 8.7893 8.7893 8.7961 8.7961 9.0093 9.0093 k = 0.5000 0.5000 0.2564 ( 2680 PWs) bands (ev): -18.0654 -18.0654 -11.4549 -11.4549 -7.5036 -7.5036 -7.4971 -7.4971 -7.3033 -7.3033 -0.4716 -0.4716 -0.1505 -0.1505 0.2153 0.2153 7.4073 7.4073 8.7721 8.7721 8.7788 8.7788 9.1325 9.1325 k = 0.5000 0.5000 0.2692 ( 2680 PWs) bands (ev): -18.0639 -18.0639 -11.4495 -11.4495 -7.4994 -7.4994 -7.4928 -7.4928 -7.3156 -7.3156 -0.4854 -0.4854 -0.1614 -0.1614 0.1668 0.1668 7.4858 7.4858 8.7555 8.7555 8.7622 8.7622 9.2558 9.2558 k = 0.5000 0.5000 0.2821 ( 2680 PWs) bands (ev): -18.0625 -18.0625 -11.4441 -11.4441 -7.4953 -7.4953 -7.4885 -7.4885 -7.3277 -7.3277 -0.4994 -0.4994 -0.1722 -0.1722 0.1199 0.1199 7.5661 7.5661 8.7397 8.7397 8.7464 8.7464 9.3783 9.3783 k = 0.5000 0.5000 0.2949 ( 2680 PWs) bands (ev): -18.0611 -18.0611 -11.4388 -11.4388 -7.4912 -7.4912 -7.4843 -7.4843 -7.3396 -7.3396 -0.5136 -0.5136 -0.1828 -0.1828 0.0750 0.0750 7.6479 7.6479 8.7248 8.7248 8.7315 8.7315 9.4995 9.4995 k = 0.5000 0.5000 0.3077 ( 2680 PWs) bands (ev): -18.0598 -18.0598 -11.4336 -11.4336 -7.4873 -7.4873 -7.4801 -7.4801 -7.3512 -7.3512 -0.5278 -0.5278 -0.1932 -0.1932 0.0322 0.0322 7.7307 7.7307 8.7107 8.7107 8.7176 8.7176 9.6187 9.6187 k = 0.5000 0.5000 0.3205 ( 2680 PWs) bands (ev): -18.0585 -18.0585 -11.4285 -11.4285 -7.4834 -7.4834 -7.4761 -7.4761 -7.3624 -7.3624 -0.5420 -0.5420 -0.2034 -0.2034 -0.0082 -0.0082 7.8140 7.8140 8.6977 8.6977 8.7046 8.7046 9.7354 9.7354 k = 0.5000 0.5000 0.3333 ( 2680 PWs) bands (ev): -18.0572 -18.0572 -11.4236 -11.4236 -7.4797 -7.4797 -7.4722 -7.4722 -7.3732 -7.3732 -0.5560 -0.5560 -0.2131 -0.2131 -0.0461 -0.0461 7.8975 7.8975 8.6856 8.6856 8.6926 8.6926 9.8491 9.8491 k = 0.5000 0.5000 0.3462 ( 2696 PWs) bands (ev): -18.0560 -18.0560 -11.4189 -11.4189 -7.4762 -7.4762 -7.4686 -7.4686 -7.3835 -7.3835 -0.5699 -0.5699 -0.2224 -0.2224 -0.0813 -0.0813 7.9803 7.9803 8.6745 8.6745 8.6815 8.6815 9.9593 9.9593 k = 0.5000 0.5000 0.3590 ( 2688 PWs) bands (ev): -18.0548 -18.0548 -11.4145 -11.4145 -7.4729 -7.4729 -7.4650 -7.4650 -7.3931 -7.3931 -0.5834 -0.5834 -0.2313 -0.2313 -0.1138 -0.1138 8.0620 8.0620 8.6644 8.6644 8.6714 8.6714 10.0656 10.0656 k = 0.5000 0.5000 0.3718 ( 2692 PWs) bands (ev): -18.0537 -18.0537 -11.4103 -11.4103 -7.4698 -7.4698 -7.4617 -7.4617 -7.4022 -7.4022 -0.5964 -0.5964 -0.2395 -0.2395 -0.1434 -0.1434 8.1418 8.1418 8.6553 8.6553 8.6623 8.6623 10.1676 10.1676 k = 0.5000 0.5000 0.3846 ( 2692 PWs) bands (ev): -18.0527 -18.0527 -11.4064 -11.4064 -7.4669 -7.4669 -7.4587 -7.4587 -7.4105 -7.4105 -0.6088 -0.6088 -0.2472 -0.2472 -0.1701 -0.1701 8.2188 8.2188 8.6471 8.6471 8.6542 8.6542 10.2650 10.2650 k = 0.5000 0.5000 0.3974 ( 2696 PWs) bands (ev): -18.0518 -18.0518 -11.4029 -11.4029 -7.4644 -7.4644 -7.4559 -7.4559 -7.4180 -7.4180 -0.6205 -0.6205 -0.2542 -0.2542 -0.1939 -0.1939 8.2920 8.2920 8.6400 8.6400 8.6470 8.6470 10.3575 10.3575 k = 0.5000 0.5000 0.4103 ( 2696 PWs) bands (ev): -18.0510 -18.0510 -11.3997 -11.3997 -7.4621 -7.4621 -7.4534 -7.4534 -7.4247 -7.4247 -0.6313 -0.6313 -0.2605 -0.2605 -0.2148 -0.2148 8.3606 8.3606 8.6337 8.6337 8.6407 8.6407 10.4448 10.4448 k = 0.5000 0.5000 0.4231 ( 2696 PWs) bands (ev): -18.0503 -18.0503 -11.3969 -11.3969 -7.4602 -7.4602 -7.4511 -7.4511 -7.4305 -7.4305 -0.6410 -0.6410 -0.2660 -0.2660 -0.2328 -0.2328 8.4234 8.4234 8.6283 8.6283 8.6354 8.6354 10.5265 10.5265 k = 0.5000 0.5000 0.4359 ( 2680 PWs) bands (ev): -18.0497 -18.0497 -11.3945 -11.3945 -7.4587 -7.4587 -7.4492 -7.4492 -7.4353 -7.4353 -0.6495 -0.6495 -0.2708 -0.2708 -0.2479 -0.2479 8.4793 8.4793 8.6239 8.6239 8.6309 8.6309 10.6015 10.6015 k = 0.5000 0.5000 0.4487 ( 2680 PWs) bands (ev): -18.0492 -18.0492 -11.3925 -11.3925 -7.4577 -7.4577 -7.4476 -7.4476 -7.4391 -7.4391 -0.6567 -0.6567 -0.2747 -0.2747 -0.2602 -0.2602 8.5270 8.5270 8.6203 8.6203 8.6272 8.6272 10.6678 10.6678 k = 0.5000 0.5000 0.4615 ( 2672 PWs) bands (ev): -18.0487 -18.0487 -11.3909 -11.3909 -7.4571 -7.4571 -7.4464 -7.4464 -7.4419 -7.4419 -0.6624 -0.6624 -0.2778 -0.2778 -0.2697 -0.2697 8.5654 8.5654 8.6178 8.6178 8.6245 8.6245 10.7213 10.7213 k = 0.5000 0.5000 0.4744 ( 2656 PWs) bands (ev): -18.0484 -18.0484 -11.3898 -11.3898 -7.4569 -7.4569 -7.4455 -7.4455 -7.4436 -7.4436 -0.6666 -0.6666 -0.2800 -0.2800 -0.2764 -0.2764 8.5931 8.5931 8.6165 8.6165 8.6225 8.6225 10.7575 10.7575 k = 0.5000 0.5000 0.4872 ( 2616 PWs) bands (ev): -18.0482 -18.0482 -11.3891 -11.3891 -7.4569 -7.4569 -7.4449 -7.4449 -7.4444 -7.4444 -0.6691 -0.6691 -0.2813 -0.2813 -0.2805 -0.2805 8.6077 8.6077 8.6182 8.6182 8.6214 8.6214 10.7764 10.7764 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -18.0482 -18.0482 -11.3888 -11.3888 -7.4569 -7.4569 -7.4447 -7.4447 -7.4447 -7.4447 -0.6699 -0.6699 -0.2818 -0.2818 -0.2818 -0.2818 8.6103 8.6103 8.6211 8.6211 8.6211 8.6211 10.7819 10.7819 Writing output data file H4BrN.save init_run : 0.47s CPU 0.27s WALL ( 1 calls) electrons : 102.26s CPU 55.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 102.24s CPU 55.91s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 1 calls) v_h : 0.10s CPU 0.05s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 301 calls) cegterg : 94.26s CPU 50.67s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 48.51s CPU 27.46s WALL ( 5496 calls) s_psi : 0.74s CPU 0.37s WALL ( 5496 calls) g_psi : 0.13s CPU 0.06s WALL ( 4860 calls) cdiaghg : 43.52s CPU 22.19s WALL ( 5161 calls) cegterg:over : 2.87s CPU 1.49s WALL ( 4860 calls) cegterg:upda : 2.07s CPU 1.12s WALL ( 4860 calls) cegterg:last : 1.14s CPU 0.62s WALL ( 937 calls) cdiaghg:chol : 2.07s CPU 1.07s WALL ( 5161 calls) cdiaghg:inve : 0.68s CPU 0.31s WALL ( 5161 calls) cdiaghg:para : 2.47s CPU 1.34s WALL ( 10322 calls) Called by h_psi: h_psi:vloc : 46.38s CPU 26.30s WALL ( 5496 calls) h_psi:vnl : 2.06s CPU 1.12s WALL ( 5496 calls) add_vuspsi : 0.96s CPU 0.46s WALL ( 5496 calls) General routines calbec : 1.06s CPU 0.65s WALL ( 5496 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 43.98s CPU 25.00s WALL ( 282640 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.49s CPU 0.36s WALL ( 602 calls) Parallel routines fft_scatter : 21.32s CPU 11.85s WALL ( 282663 calls) PWSCF : 1m49.01s CPU 1m 9.78s WALL This run was terminated on: 4: 6:50 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=