Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 53 15 2539 1241 197 Max 86 54 16 2542 1255 200 Sum 3077 1917 561 91441 44967 7139 bravais-lattice index = 14 lattice parameter (alat) = 10.9774 a.u. unit-cell volume = 940.4795 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 10.977418 celldm(2)= 1.000000 celldm(3)= 0.710966 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 0.710966 ) 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 1.406538 ) 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) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0031646 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031646 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0031646 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031646 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0031646 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031646 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0031646 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0031646 k( 61) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0031646 k( 62) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0031646 k( 63) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0031646 k( 64) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0031646 k( 65) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0031646 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0031646 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0031646 k( 75) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0031646 k( 76) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0031646 k( 77) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0031646 k( 78) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0031646 k( 79) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0031646 k( 80) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0031646 k( 81) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0031646 k( 82) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0031646 k( 83) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0031646 k( 84) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0031646 k( 85) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031646 k( 86) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0031646 k( 87) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0031646 k( 88) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0031646 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0031646 k( 90) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0031646 k( 91) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0031646 k( 92) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0031646 k( 93) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0031646 k( 94) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0031646 k( 95) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0031646 k( 96) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0031646 k( 97) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0031646 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 100) = ( 0.0000000 0.0000000 0.0180325), wk = 0.0031646 k( 101) = ( 0.0000000 0.0000000 0.0360651), wk = 0.0031646 k( 102) = ( 0.0000000 0.0000000 0.0540976), wk = 0.0031646 k( 103) = ( 0.0000000 0.0000000 0.0721301), wk = 0.0031646 k( 104) = ( 0.0000000 0.0000000 0.0901627), wk = 0.0031646 k( 105) = ( 0.0000000 0.0000000 0.1081952), wk = 0.0031646 k( 106) = ( 0.0000000 0.0000000 0.1262277), wk = 0.0031646 k( 107) = ( 0.0000000 0.0000000 0.1442603), wk = 0.0031646 k( 108) = ( 0.0000000 0.0000000 0.1622928), wk = 0.0031646 k( 109) = ( 0.0000000 0.0000000 0.1803253), wk = 0.0031646 k( 110) = ( 0.0000000 0.0000000 0.1983579), wk = 0.0031646 k( 111) = ( 0.0000000 0.0000000 0.2163904), wk = 0.0031646 k( 112) = ( 0.0000000 0.0000000 0.2344229), wk = 0.0031646 k( 113) = ( 0.0000000 0.0000000 0.2524555), wk = 0.0031646 k( 114) = ( 0.0000000 0.0000000 0.2704880), wk = 0.0031646 k( 115) = ( 0.0000000 0.0000000 0.2885205), wk = 0.0031646 k( 116) = ( 0.0000000 0.0000000 0.3065531), wk = 0.0031646 k( 117) = ( 0.0000000 0.0000000 0.3245856), wk = 0.0031646 k( 118) = ( 0.0000000 0.0000000 0.3426181), wk = 0.0031646 k( 119) = ( 0.0000000 0.0000000 0.3606507), wk = 0.0031646 k( 120) = ( 0.0000000 0.0000000 0.3786832), wk = 0.0031646 k( 121) = ( 0.0000000 0.0000000 0.3967157), wk = 0.0031646 k( 122) = ( 0.0000000 0.0000000 0.4147482), wk = 0.0031646 k( 123) = ( 0.0000000 0.0000000 0.4327808), wk = 0.0031646 k( 124) = ( 0.0000000 0.0000000 0.4508133), wk = 0.0031646 k( 125) = ( 0.0000000 0.0000000 0.4688458), wk = 0.0031646 k( 126) = ( 0.0000000 0.0000000 0.4868784), wk = 0.0031646 k( 127) = ( 0.0000000 0.0000000 0.5049109), wk = 0.0031646 k( 128) = ( 0.0000000 0.0000000 0.5229434), wk = 0.0031646 k( 129) = ( 0.0000000 0.0000000 0.5409760), wk = 0.0031646 k( 130) = ( 0.0000000 0.0000000 0.5590085), wk = 0.0031646 k( 131) = ( 0.0000000 0.0000000 0.5770410), wk = 0.0031646 k( 132) = ( 0.0000000 0.0000000 0.5950736), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.6131061), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.6311386), wk = 0.0031646 k( 135) = ( 0.0000000 0.0000000 0.6491712), wk = 0.0031646 k( 136) = ( 0.0000000 0.0000000 0.6672037), wk = 0.0031646 k( 137) = ( 0.0000000 0.0000000 0.6852362), wk = 0.0031646 k( 138) = ( 0.0000000 0.0000000 0.7032688), wk = 0.0031646 k( 139) = ( 0.0000000 0.0000000 0.7032688), wk = 0.0031646 k( 140) = ( 0.0000000 0.0178571 0.7032688), wk = 0.0031646 k( 141) = ( 0.0000000 0.0357143 0.7032688), wk = 0.0031646 k( 142) = ( 0.0000000 0.0535714 0.7032688), wk = 0.0031646 k( 143) = ( 0.0000000 0.0714286 0.7032688), wk = 0.0031646 k( 144) = ( 0.0000000 0.0892857 0.7032688), wk = 0.0031646 k( 145) = ( 0.0000000 0.1071429 0.7032688), wk = 0.0031646 k( 146) = ( 0.0000000 0.1250000 0.7032688), wk = 0.0031646 k( 147) = ( 0.0000000 0.1428571 0.7032688), wk = 0.0031646 k( 148) = ( 0.0000000 0.1607143 0.7032688), wk = 0.0031646 k( 149) = ( 0.0000000 0.1785714 0.7032688), wk = 0.0031646 k( 150) = ( 0.0000000 0.1964286 0.7032688), wk = 0.0031646 k( 151) = ( 0.0000000 0.2142857 0.7032688), wk = 0.0031646 k( 152) = ( 0.0000000 0.2321429 0.7032688), wk = 0.0031646 k( 153) = ( 0.0000000 0.2500000 0.7032688), wk = 0.0031646 k( 154) = ( 0.0000000 0.2678571 0.7032688), wk = 0.0031646 k( 155) = ( 0.0000000 0.2857143 0.7032688), wk = 0.0031646 k( 156) = ( 0.0000000 0.3035714 0.7032688), wk = 0.0031646 k( 157) = ( 0.0000000 0.3214286 0.7032688), wk = 0.0031646 k( 158) = ( 0.0000000 0.3392857 0.7032688), wk = 0.0031646 k( 159) = ( 0.0000000 0.3571429 0.7032688), wk = 0.0031646 k( 160) = ( 0.0000000 0.3750000 0.7032688), wk = 0.0031646 k( 161) = ( 0.0000000 0.3928571 0.7032688), wk = 0.0031646 k( 162) = ( 0.0000000 0.4107143 0.7032688), wk = 0.0031646 k( 163) = ( 0.0000000 0.4285714 0.7032688), wk = 0.0031646 k( 164) = ( 0.0000000 0.4464286 0.7032688), wk = 0.0031646 k( 165) = ( 0.0000000 0.4642857 0.7032688), wk = 0.0031646 k( 166) = ( 0.0000000 0.4821429 0.7032688), wk = 0.0031646 k( 167) = ( 0.0000000 0.5000000 0.7032688), wk = 0.0031646 k( 168) = ( 0.0000000 0.5000000 0.7032688), wk = 0.0031646 k( 169) = ( 0.0178571 0.5000000 0.7032688), wk = 0.0031646 k( 170) = ( 0.0357143 0.5000000 0.7032688), wk = 0.0031646 k( 171) = ( 0.0535714 0.5000000 0.7032688), wk = 0.0031646 k( 172) = ( 0.0714286 0.5000000 0.7032688), wk = 0.0031646 k( 173) = ( 0.0892857 0.5000000 0.7032688), wk = 0.0031646 k( 174) = ( 0.1071429 0.5000000 0.7032688), wk = 0.0031646 k( 175) = ( 0.1250000 0.5000000 0.7032688), wk = 0.0031646 k( 176) = ( 0.1428571 0.5000000 0.7032688), wk = 0.0031646 k( 177) = ( 0.1607143 0.5000000 0.7032688), wk = 0.0031646 k( 178) = ( 0.1785714 0.5000000 0.7032688), wk = 0.0031646 k( 179) = ( 0.1964286 0.5000000 0.7032688), wk = 0.0031646 k( 180) = ( 0.2142857 0.5000000 0.7032688), wk = 0.0031646 k( 181) = ( 0.2321429 0.5000000 0.7032688), wk = 0.0031646 k( 182) = ( 0.2500000 0.5000000 0.7032688), wk = 0.0031646 k( 183) = ( 0.2678571 0.5000000 0.7032688), wk = 0.0031646 k( 184) = ( 0.2857143 0.5000000 0.7032688), wk = 0.0031646 k( 185) = ( 0.3035714 0.5000000 0.7032688), wk = 0.0031646 k( 186) = ( 0.3214286 0.5000000 0.7032688), wk = 0.0031646 k( 187) = ( 0.3392857 0.5000000 0.7032688), wk = 0.0031646 k( 188) = ( 0.3571429 0.5000000 0.7032688), wk = 0.0031646 k( 189) = ( 0.3750000 0.5000000 0.7032688), wk = 0.0031646 k( 190) = ( 0.3928571 0.5000000 0.7032688), wk = 0.0031646 k( 191) = ( 0.4107143 0.5000000 0.7032688), wk = 0.0031646 k( 192) = ( 0.4285714 0.5000000 0.7032688), wk = 0.0031646 k( 193) = ( 0.4464286 0.5000000 0.7032688), wk = 0.0031646 k( 194) = ( 0.4642857 0.5000000 0.7032688), wk = 0.0031646 k( 195) = ( 0.4821429 0.5000000 0.7032688), wk = 0.0031646 k( 196) = ( 0.5000000 0.5000000 0.7032688), wk = 0.0031646 k( 197) = ( 0.5000000 0.5000000 0.7032688), wk = 0.0031646 k( 198) = ( 0.4871795 0.4871795 0.7032688), wk = 0.0031646 k( 199) = ( 0.4743590 0.4743590 0.7032688), wk = 0.0031646 k( 200) = ( 0.4615385 0.4615385 0.7032688), wk = 0.0031646 k( 201) = ( 0.4487179 0.4487179 0.7032688), wk = 0.0031646 k( 202) = ( 0.4358974 0.4358974 0.7032688), wk = 0.0031646 k( 203) = ( 0.4230769 0.4230769 0.7032688), wk = 0.0031646 k( 204) = ( 0.4102564 0.4102564 0.7032688), wk = 0.0031646 k( 205) = ( 0.3974359 0.3974359 0.7032688), wk = 0.0031646 k( 206) = ( 0.3846154 0.3846154 0.7032688), wk = 0.0031646 k( 207) = ( 0.3717949 0.3717949 0.7032688), wk = 0.0031646 k( 208) = ( 0.3589744 0.3589744 0.7032688), wk = 0.0031646 k( 209) = ( 0.3461538 0.3461538 0.7032688), wk = 0.0031646 k( 210) = ( 0.3333333 0.3333333 0.7032688), wk = 0.0031646 k( 211) = ( 0.3205128 0.3205128 0.7032688), wk = 0.0031646 k( 212) = ( 0.3076923 0.3076923 0.7032688), wk = 0.0031646 k( 213) = ( 0.2948718 0.2948718 0.7032688), wk = 0.0031646 k( 214) = ( 0.2820513 0.2820513 0.7032688), wk = 0.0031646 k( 215) = ( 0.2692308 0.2692308 0.7032688), wk = 0.0031646 k( 216) = ( 0.2564103 0.2564103 0.7032688), wk = 0.0031646 k( 217) = ( 0.2435897 0.2435897 0.7032688), wk = 0.0031646 k( 218) = ( 0.2307692 0.2307692 0.7032688), wk = 0.0031646 k( 219) = ( 0.2179487 0.2179487 0.7032688), wk = 0.0031646 k( 220) = ( 0.2051282 0.2051282 0.7032688), wk = 0.0031646 k( 221) = ( 0.1923077 0.1923077 0.7032688), wk = 0.0031646 k( 222) = ( 0.1794872 0.1794872 0.7032688), wk = 0.0031646 k( 223) = ( 0.1666667 0.1666667 0.7032688), wk = 0.0031646 k( 224) = ( 0.1538461 0.1538461 0.7032688), wk = 0.0031646 k( 225) = ( 0.1410256 0.1410256 0.7032688), wk = 0.0031646 k( 226) = ( 0.1282051 0.1282051 0.7032688), wk = 0.0031646 k( 227) = ( 0.1153846 0.1153846 0.7032688), wk = 0.0031646 k( 228) = ( 0.1025641 0.1025641 0.7032688), wk = 0.0031646 k( 229) = ( 0.0897436 0.0897436 0.7032688), wk = 0.0031646 k( 230) = ( 0.0769231 0.0769231 0.7032688), wk = 0.0031646 k( 231) = ( 0.0641026 0.0641026 0.7032688), wk = 0.0031646 k( 232) = ( 0.0512821 0.0512820 0.7032688), wk = 0.0031646 k( 233) = ( 0.0384615 0.0384615 0.7032688), wk = 0.0031646 k( 234) = ( 0.0256410 0.0256410 0.7032688), wk = 0.0031646 k( 235) = ( 0.0128205 0.0128205 0.7032688), wk = 0.0031646 k( 236) = ( 0.0000000 0.0000000 0.7032688), wk = 0.0031646 k( 237) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 238) = ( 0.0000000 0.5000000 0.0180325), wk = 0.0031646 k( 239) = ( 0.0000000 0.5000000 0.0360651), wk = 0.0031646 k( 240) = ( 0.0000000 0.5000000 0.0540976), wk = 0.0031646 k( 241) = ( 0.0000000 0.5000000 0.0721301), wk = 0.0031646 k( 242) = ( 0.0000000 0.5000000 0.0901627), wk = 0.0031646 k( 243) = ( 0.0000000 0.5000000 0.1081952), wk = 0.0031646 k( 244) = ( 0.0000000 0.5000000 0.1262277), wk = 0.0031646 k( 245) = ( 0.0000000 0.5000000 0.1442603), wk = 0.0031646 k( 246) = ( 0.0000000 0.5000000 0.1622928), wk = 0.0031646 k( 247) = ( 0.0000000 0.5000000 0.1803253), wk = 0.0031646 k( 248) = ( 0.0000000 0.5000000 0.1983579), wk = 0.0031646 k( 249) = ( 0.0000000 0.5000000 0.2163904), wk = 0.0031646 k( 250) = ( 0.0000000 0.5000000 0.2344229), wk = 0.0031646 k( 251) = ( 0.0000000 0.5000000 0.2524555), wk = 0.0031646 k( 252) = ( 0.0000000 0.5000000 0.2704880), wk = 0.0031646 k( 253) = ( 0.0000000 0.5000000 0.2885205), wk = 0.0031646 k( 254) = ( 0.0000000 0.5000000 0.3065531), wk = 0.0031646 k( 255) = ( 0.0000000 0.5000000 0.3245856), wk = 0.0031646 k( 256) = ( 0.0000000 0.5000000 0.3426181), wk = 0.0031646 k( 257) = ( 0.0000000 0.5000000 0.3606507), wk = 0.0031646 k( 258) = ( 0.0000000 0.5000000 0.3786832), wk = 0.0031646 k( 259) = ( 0.0000000 0.5000000 0.3967157), wk = 0.0031646 k( 260) = ( 0.0000000 0.5000000 0.4147482), wk = 0.0031646 k( 261) = ( 0.0000000 0.5000000 0.4327808), wk = 0.0031646 k( 262) = ( 0.0000000 0.5000000 0.4508133), wk = 0.0031646 k( 263) = ( 0.0000000 0.5000000 0.4688458), wk = 0.0031646 k( 264) = ( 0.0000000 0.5000000 0.4868784), wk = 0.0031646 k( 265) = ( 0.0000000 0.5000000 0.5049109), wk = 0.0031646 k( 266) = ( 0.0000000 0.5000000 0.5229434), wk = 0.0031646 k( 267) = ( 0.0000000 0.5000000 0.5409760), wk = 0.0031646 k( 268) = ( 0.0000000 0.5000000 0.5590085), wk = 0.0031646 k( 269) = ( 0.0000000 0.5000000 0.5770410), wk = 0.0031646 k( 270) = ( 0.0000000 0.5000000 0.5950736), wk = 0.0031646 k( 271) = ( 0.0000000 0.5000000 0.6131061), wk = 0.0031646 k( 272) = ( 0.0000000 0.5000000 0.6311386), wk = 0.0031646 k( 273) = ( 0.0000000 0.5000000 0.6491712), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.6672037), wk = 0.0031646 k( 275) = ( 0.0000000 0.5000000 0.6852362), wk = 0.0031646 k( 276) = ( 0.0000000 0.5000000 0.7032688), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0180325), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0360651), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0540976), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0721301), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0901627), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.1081952), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1262277), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1442603), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1622928), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1803253), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1983579), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.2163904), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.2344229), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.2524555), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2704880), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2885205), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.3065531), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.3245856), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.3426181), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.3606507), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.3786832), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.3967157), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.4147482), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.4327808), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.4508133), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.4688458), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.4868784), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.5049109), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.5229434), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.5409760), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.5590085), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.5770410), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.5950736), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.6131061), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.6311386), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.6491712), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.6672037), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.6852362), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.7032688), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0031646 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0031646 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031646 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0031646 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031646 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0031646 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031646 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0031646 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0031646 k( 61) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0031646 k( 62) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0031646 k( 63) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0031646 k( 64) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0031646 k( 65) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0031646 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0031646 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0031646 k( 69) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0031646 k( 71) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0031646 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0031646 k( 75) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0031646 k( 76) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0031646 k( 77) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0031646 k( 78) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0031646 k( 79) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0031646 k( 80) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0031646 k( 81) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0031646 k( 82) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0031646 k( 83) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0031646 k( 84) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0031646 k( 85) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031646 k( 86) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0031646 k( 87) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0031646 k( 88) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0031646 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0031646 k( 90) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0031646 k( 91) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0031646 k( 92) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0031646 k( 93) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0031646 k( 94) = ( 0.0512821 0.0512821 -0.0000000), wk = 0.0031646 k( 95) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0031646 k( 96) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0031646 k( 97) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0031646 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 100) = ( 0.0000000 0.0000000 0.0128205), wk = 0.0031646 k( 101) = ( 0.0000000 0.0000000 0.0256410), wk = 0.0031646 k( 102) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0031646 k( 103) = ( 0.0000000 0.0000000 0.0512820), wk = 0.0031646 k( 104) = ( 0.0000000 0.0000000 0.0641026), wk = 0.0031646 k( 105) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0031646 k( 106) = ( 0.0000000 0.0000000 0.0897436), wk = 0.0031646 k( 107) = ( 0.0000000 0.0000000 0.1025641), wk = 0.0031646 k( 108) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0031646 k( 109) = ( 0.0000000 0.0000000 0.1282051), wk = 0.0031646 k( 110) = ( 0.0000000 0.0000000 0.1410256), wk = 0.0031646 k( 111) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0031646 k( 112) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031646 k( 113) = ( 0.0000000 0.0000000 0.1794872), wk = 0.0031646 k( 114) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0031646 k( 115) = ( 0.0000000 0.0000000 0.2051282), wk = 0.0031646 k( 116) = ( 0.0000000 0.0000000 0.2179487), wk = 0.0031646 k( 117) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0031646 k( 118) = ( 0.0000000 0.0000000 0.2435897), wk = 0.0031646 k( 119) = ( 0.0000000 0.0000000 0.2564103), wk = 0.0031646 k( 120) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0031646 k( 121) = ( 0.0000000 0.0000000 0.2820513), wk = 0.0031646 k( 122) = ( 0.0000000 0.0000000 0.2948718), wk = 0.0031646 k( 123) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0031646 k( 124) = ( 0.0000000 0.0000000 0.3205128), wk = 0.0031646 k( 125) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031646 k( 126) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0031646 k( 127) = ( 0.0000000 0.0000000 0.3589744), wk = 0.0031646 k( 128) = ( 0.0000000 0.0000000 0.3717949), wk = 0.0031646 k( 129) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0031646 k( 130) = ( 0.0000000 0.0000000 0.3974359), wk = 0.0031646 k( 131) = ( 0.0000000 0.0000000 0.4102564), wk = 0.0031646 k( 132) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.4358974), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.4487179), wk = 0.0031646 k( 135) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0031646 k( 136) = ( 0.0000000 0.0000000 0.4743590), wk = 0.0031646 k( 137) = ( 0.0000000 0.0000000 0.4871795), wk = 0.0031646 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 140) = ( 0.0000000 0.0178571 0.5000000), wk = 0.0031646 k( 141) = ( 0.0000000 0.0357143 0.5000000), wk = 0.0031646 k( 142) = ( 0.0000000 0.0535714 0.5000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0892857 0.5000000), wk = 0.0031646 k( 145) = ( 0.0000000 0.1071429 0.5000000), wk = 0.0031646 k( 146) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0031646 k( 147) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0031646 k( 148) = ( 0.0000000 0.1607143 0.5000000), wk = 0.0031646 k( 149) = ( 0.0000000 0.1785714 0.5000000), wk = 0.0031646 k( 150) = ( 0.0000000 0.1964286 0.5000000), wk = 0.0031646 k( 151) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0031646 k( 152) = ( 0.0000000 0.2321429 0.5000000), wk = 0.0031646 k( 153) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0031646 k( 154) = ( 0.0000000 0.2678571 0.5000000), wk = 0.0031646 k( 155) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0031646 k( 156) = ( 0.0000000 0.3035714 0.5000000), wk = 0.0031646 k( 157) = ( 0.0000000 0.3214286 0.5000000), wk = 0.0031646 k( 158) = ( 0.0000000 0.3392857 0.5000000), wk = 0.0031646 k( 159) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0031646 k( 161) = ( 0.0000000 0.3928571 0.5000000), wk = 0.0031646 k( 162) = ( 0.0000000 0.4107143 0.5000000), wk = 0.0031646 k( 163) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0031646 k( 164) = ( 0.0000000 0.4464286 0.5000000), wk = 0.0031646 k( 165) = ( 0.0000000 0.4642857 0.5000000), wk = 0.0031646 k( 166) = ( 0.0000000 0.4821429 0.5000000), wk = 0.0031646 k( 167) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031646 k( 168) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031646 k( 169) = ( 0.0178571 0.5000000 0.5000000), wk = 0.0031646 k( 170) = ( 0.0357143 0.5000000 0.5000000), wk = 0.0031646 k( 171) = ( 0.0535714 0.5000000 0.5000000), wk = 0.0031646 k( 172) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0031646 k( 173) = ( 0.0892857 0.5000000 0.5000000), wk = 0.0031646 k( 174) = ( 0.1071429 0.5000000 0.5000000), wk = 0.0031646 k( 175) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0031646 k( 176) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0031646 k( 177) = ( 0.1607143 0.5000000 0.5000000), wk = 0.0031646 k( 178) = ( 0.1785714 0.5000000 0.5000000), wk = 0.0031646 k( 179) = ( 0.1964286 0.5000000 0.5000000), wk = 0.0031646 k( 180) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0031646 k( 181) = ( 0.2321429 0.5000000 0.5000000), wk = 0.0031646 k( 182) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0031646 k( 183) = ( 0.2678571 0.5000000 0.5000000), wk = 0.0031646 k( 184) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0031646 k( 185) = ( 0.3035714 0.5000000 0.5000000), wk = 0.0031646 k( 186) = ( 0.3214286 0.5000000 0.5000000), wk = 0.0031646 k( 187) = ( 0.3392857 0.5000000 0.5000000), wk = 0.0031646 k( 188) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0031646 k( 189) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0031646 k( 190) = ( 0.3928571 0.5000000 0.5000000), wk = 0.0031646 k( 191) = ( 0.4107143 0.5000000 0.5000000), wk = 0.0031646 k( 192) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0031646 k( 193) = ( 0.4464286 0.5000000 0.5000000), wk = 0.0031646 k( 194) = ( 0.4642857 0.5000000 0.5000000), wk = 0.0031646 k( 195) = ( 0.4821429 0.5000000 0.5000000), wk = 0.0031646 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 198) = ( 0.4871795 0.4871795 0.5000000), wk = 0.0031646 k( 199) = ( 0.4743590 0.4743590 0.5000000), wk = 0.0031646 k( 200) = ( 0.4615385 0.4615385 0.5000000), wk = 0.0031646 k( 201) = ( 0.4487179 0.4487179 0.5000000), wk = 0.0031646 k( 202) = ( 0.4358974 0.4358974 0.5000000), wk = 0.0031646 k( 203) = ( 0.4230769 0.4230769 0.5000000), wk = 0.0031646 k( 204) = ( 0.4102564 0.4102564 0.5000000), wk = 0.0031646 k( 205) = ( 0.3974359 0.3974359 0.5000000), wk = 0.0031646 k( 206) = ( 0.3846154 0.3846154 0.5000000), wk = 0.0031646 k( 207) = ( 0.3717949 0.3717949 0.5000000), wk = 0.0031646 k( 208) = ( 0.3589744 0.3589744 0.5000000), wk = 0.0031646 k( 209) = ( 0.3461538 0.3461538 0.5000000), wk = 0.0031646 k( 210) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031646 k( 211) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0031646 k( 212) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0031646 k( 213) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0031646 k( 214) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0031646 k( 215) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0031646 k( 216) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0031646 k( 217) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0031646 k( 218) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0031646 k( 219) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0031646 k( 220) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0031646 k( 221) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0031646 k( 222) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0031646 k( 223) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031646 k( 224) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0031646 k( 225) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0031646 k( 226) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0031646 k( 227) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0031646 k( 228) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0031646 k( 229) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0031646 k( 230) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0031646 k( 231) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0031646 k( 232) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0031646 k( 233) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0031646 k( 234) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0031646 k( 235) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0031646 k( 236) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 237) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 238) = ( 0.0000000 0.5000000 0.0128205), wk = 0.0031646 k( 239) = ( 0.0000000 0.5000000 0.0256410), wk = 0.0031646 k( 240) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0031646 k( 241) = ( 0.0000000 0.5000000 0.0512821), wk = 0.0031646 k( 242) = ( 0.0000000 0.5000000 0.0641026), wk = 0.0031646 k( 243) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0031646 k( 244) = ( 0.0000000 0.5000000 0.0897436), wk = 0.0031646 k( 245) = ( 0.0000000 0.5000000 0.1025641), wk = 0.0031646 k( 246) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0031646 k( 247) = ( 0.0000000 0.5000000 0.1282051), wk = 0.0031646 k( 248) = ( 0.0000000 0.5000000 0.1410256), wk = 0.0031646 k( 249) = ( 0.0000000 0.5000000 0.1538461), wk = 0.0031646 k( 250) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0031646 k( 251) = ( 0.0000000 0.5000000 0.1794872), wk = 0.0031646 k( 252) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0031646 k( 253) = ( 0.0000000 0.5000000 0.2051282), wk = 0.0031646 k( 254) = ( 0.0000000 0.5000000 0.2179487), wk = 0.0031646 k( 255) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0031646 k( 256) = ( 0.0000000 0.5000000 0.2435897), wk = 0.0031646 k( 257) = ( 0.0000000 0.5000000 0.2564103), wk = 0.0031646 k( 258) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0031646 k( 259) = ( 0.0000000 0.5000000 0.2820513), wk = 0.0031646 k( 260) = ( 0.0000000 0.5000000 0.2948718), wk = 0.0031646 k( 261) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0031646 k( 262) = ( 0.0000000 0.5000000 0.3205128), wk = 0.0031646 k( 263) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0031646 k( 264) = ( 0.0000000 0.5000000 0.3461538), wk = 0.0031646 k( 265) = ( 0.0000000 0.5000000 0.3589744), wk = 0.0031646 k( 266) = ( 0.0000000 0.5000000 0.3717949), wk = 0.0031646 k( 267) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0031646 k( 268) = ( 0.0000000 0.5000000 0.3974359), wk = 0.0031646 k( 269) = ( 0.0000000 0.5000000 0.4102564), wk = 0.0031646 k( 270) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0031646 k( 271) = ( 0.0000000 0.5000000 0.4358974), wk = 0.0031646 k( 272) = ( 0.0000000 0.5000000 0.4487179), wk = 0.0031646 k( 273) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.4743590), wk = 0.0031646 k( 275) = ( 0.0000000 0.5000000 0.4871795), wk = 0.0031646 k( 276) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 91441 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 44967 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 316, 40) NL pseudopotentials 0.17 Mb ( 158, 72) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2542) G-vector shells 0.01 Mb ( 1224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 316, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 72, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./H4BrN.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.1 secs Computing kpt #: 13 total cpu time spent up to now is 8.6 secs Computing kpt #: 14 total cpu time spent up to now is 9.0 secs Computing kpt #: 15 total cpu time spent up to now is 9.4 secs Computing kpt #: 16 total cpu time spent up to now is 9.7 secs Computing kpt #: 17 total cpu time spent up to now is 10.1 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.1 secs Computing kpt #: 21 total cpu time spent up to now is 11.4 secs Computing kpt #: 22 total cpu time spent up to now is 11.7 secs Computing kpt #: 23 total cpu time spent up to now is 12.0 secs Computing kpt #: 24 total cpu time spent up to now is 12.3 secs Computing kpt #: 25 total cpu time spent up to now is 12.6 secs Computing kpt #: 26 total cpu time spent up to now is 12.9 secs Computing kpt #: 27 total cpu time spent up to now is 13.2 secs Computing kpt #: 28 total cpu time spent up to now is 13.5 secs Computing kpt #: 29 total cpu time spent up to now is 13.8 secs Computing kpt #: 30 total cpu time spent up to now is 14.0 secs Computing kpt #: 31 total cpu time spent up to now is 14.3 secs Computing kpt #: 32 total cpu time spent up to now is 14.6 secs Computing kpt #: 33 total cpu time spent up to now is 14.9 secs Computing kpt #: 34 total cpu time spent up to now is 15.2 secs Computing kpt #: 35 total cpu time spent up to now is 15.5 secs Computing kpt #: 36 total cpu time spent up to now is 15.8 secs Computing kpt #: 37 total cpu time spent up to now is 16.1 secs Computing kpt #: 38 total cpu time spent up to now is 16.4 secs Computing kpt #: 39 total cpu time spent up to now is 16.7 secs Computing kpt #: 40 total cpu time spent up to now is 17.0 secs Computing kpt #: 41 total cpu time spent up to now is 17.3 secs Computing kpt #: 42 total cpu time spent up to now is 17.6 secs Computing kpt #: 43 total cpu time spent up to now is 17.9 secs Computing kpt #: 44 total cpu time spent up to now is 18.2 secs Computing kpt #: 45 total cpu time spent up to now is 18.6 secs Computing kpt #: 46 total cpu time spent up to now is 18.9 secs Computing kpt #: 47 total cpu time spent up to now is 19.2 secs Computing kpt #: 48 total cpu time spent up to now is 19.5 secs Computing kpt #: 49 total cpu time spent up to now is 19.8 secs Computing kpt #: 50 total cpu time spent up to now is 20.2 secs Computing kpt #: 51 total cpu time spent up to now is 20.5 secs Computing kpt #: 52 total cpu time spent up to now is 20.8 secs Computing kpt #: 53 total cpu time spent up to now is 21.1 secs Computing kpt #: 54 total cpu time spent up to now is 21.5 secs Computing kpt #: 55 total cpu time spent up to now is 21.8 secs Computing kpt #: 56 total cpu time spent up to now is 22.1 secs Computing kpt #: 57 total cpu time spent up to now is 22.4 secs Computing kpt #: 58 total cpu time spent up to now is 22.8 secs Computing kpt #: 59 total cpu time spent up to now is 23.1 secs Computing kpt #: 60 total cpu time spent up to now is 23.4 secs Computing kpt #: 61 total cpu time spent up to now is 23.8 secs Computing kpt #: 62 total cpu time spent up to now is 24.1 secs Computing kpt #: 63 total cpu time spent up to now is 24.5 secs Computing kpt #: 64 total cpu time spent up to now is 24.8 secs Computing kpt #: 65 total cpu time spent up to now is 25.2 secs Computing kpt #: 66 total cpu time spent up to now is 25.6 secs Computing kpt #: 67 total cpu time spent up to now is 25.9 secs Computing kpt #: 68 total cpu time spent up to now is 26.3 secs Computing kpt #: 69 total cpu time spent up to now is 26.6 secs Computing kpt #: 70 total cpu time spent up to now is 27.0 secs Computing kpt #: 71 total cpu time spent up to now is 27.3 secs Computing kpt #: 72 total cpu time spent up to now is 27.7 secs Computing kpt #: 73 total cpu time spent up to now is 28.0 secs Computing kpt #: 74 total cpu time spent up to now is 28.3 secs Computing kpt #: 75 total cpu time spent up to now is 28.7 secs Computing kpt #: 76 total cpu time spent up to now is 29.0 secs Computing kpt #: 77 total cpu time spent up to now is 29.4 secs Computing kpt #: 78 total cpu time spent up to now is 29.7 secs Computing kpt #: 79 total cpu time spent up to now is 30.0 secs Computing kpt #: 80 total cpu time spent up to now is 30.4 secs Computing kpt #: 81 total cpu time spent up to now is 30.7 secs Computing kpt #: 82 total cpu time spent up to now is 31.1 secs Computing kpt #: 83 total cpu time spent up to now is 31.5 secs Computing kpt #: 84 total cpu time spent up to now is 31.9 secs Computing kpt #: 85 total cpu time spent up to now is 32.5 secs Computing kpt #: 86 total cpu time spent up to now is 33.1 secs Computing kpt #: 87 total cpu time spent up to now is 33.7 secs Computing kpt #: 88 total cpu time spent up to now is 34.2 secs Computing kpt #: 89 total cpu time spent up to now is 34.8 secs Computing kpt #: 90 total cpu time spent up to now is 35.3 secs Computing kpt #: 91 total cpu time spent up to now is 35.8 secs Computing kpt #: 92 total cpu time spent up to now is 36.3 secs Computing kpt #: 93 total cpu time spent up to now is 36.7 secs Computing kpt #: 94 total cpu time spent up to now is 37.2 secs Computing kpt #: 95 total cpu time spent up to now is 37.6 secs Computing kpt #: 96 total cpu time spent up to now is 37.9 secs Computing kpt #: 97 total cpu time spent up to now is 38.3 secs Computing kpt #: 98 total cpu time spent up to now is 38.7 secs Computing kpt #: 99 total cpu time spent up to now is 39.1 secs Computing kpt #: 100 total cpu time spent up to now is 39.5 secs Computing kpt #: 101 total cpu time spent up to now is 39.8 secs Computing kpt #: 102 total cpu time spent up to now is 40.3 secs Computing kpt #: 103 total cpu time spent up to now is 40.6 secs Computing kpt #: 104 total cpu time spent up to now is 41.0 secs Computing kpt #: 105 total cpu time spent up to now is 41.4 secs Computing kpt #: 106 total cpu time spent up to now is 41.7 secs Computing kpt #: 107 total cpu time spent up to now is 42.1 secs Computing kpt #: 108 total cpu time spent up to now is 42.5 secs Computing kpt #: 109 total cpu time spent up to now is 42.9 secs Computing kpt #: 110 total cpu time spent up to now is 43.3 secs Computing kpt #: 111 total cpu time spent up to now is 43.7 secs Computing kpt #: 112 total cpu time spent up to now is 44.2 secs Computing kpt #: 113 total cpu time spent up to now is 44.8 secs Computing kpt #: 114 total cpu time spent up to now is 45.5 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 46.5 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 47.5 secs Computing kpt #: 117 total cpu time spent up to now is 48.3 secs Computing kpt #: 118 total cpu time spent up to now is 49.1 secs Computing kpt #: 119 total cpu time spent up to now is 49.7 secs Computing kpt #: 120 total cpu time spent up to now is 50.3 secs Computing kpt #: 121 total cpu time spent up to now is 50.8 secs Computing kpt #: 122 total cpu time spent up to now is 51.6 secs Computing kpt #: 123 total cpu time spent up to now is 52.1 secs Computing kpt #: 124 total cpu time spent up to now is 52.4 secs Computing kpt #: 125 total cpu time spent up to now is 52.8 secs Computing kpt #: 126 total cpu time spent up to now is 53.2 secs Computing kpt #: 127 total cpu time spent up to now is 53.6 secs Computing kpt #: 128 total cpu time spent up to now is 54.0 secs Computing kpt #: 129 total cpu time spent up to now is 54.3 secs Computing kpt #: 130 total cpu time spent up to now is 54.7 secs Computing kpt #: 131 total cpu time spent up to now is 55.1 secs Computing kpt #: 132 total cpu time spent up to now is 55.4 secs Computing kpt #: 133 total cpu time spent up to now is 55.8 secs Computing kpt #: 134 total cpu time spent up to now is 56.2 secs Computing kpt #: 135 total cpu time spent up to now is 56.5 secs Computing kpt #: 136 total cpu time spent up to now is 56.9 secs Computing kpt #: 137 total cpu time spent up to now is 57.3 secs Computing kpt #: 138 total cpu time spent up to now is 57.6 secs Computing kpt #: 139 total cpu time spent up to now is 58.0 secs Computing kpt #: 140 total cpu time spent up to now is 58.4 secs Computing kpt #: 141 total cpu time spent up to now is 58.7 secs Computing kpt #: 142 total cpu time spent up to now is 59.1 secs Computing kpt #: 143 total cpu time spent up to now is 59.5 secs Computing kpt #: 144 total cpu time spent up to now is 59.8 secs Computing kpt #: 145 total cpu time spent up to now is 60.2 secs Computing kpt #: 146 total cpu time spent up to now is 60.6 secs Computing kpt #: 147 total cpu time spent up to now is 61.0 secs Computing kpt #: 148 total cpu time spent up to now is 61.3 secs Computing kpt #: 149 total cpu time spent up to now is 61.7 secs Computing kpt #: 150 total cpu time spent up to now is 62.1 secs Computing kpt #: 151 total cpu time spent up to now is 62.4 secs Computing kpt #: 152 total cpu time spent up to now is 62.8 secs Computing kpt #: 153 total cpu time spent up to now is 63.2 secs Computing kpt #: 154 total cpu time spent up to now is 63.6 secs Computing kpt #: 155 total cpu time spent up to now is 63.9 secs Computing kpt #: 156 total cpu time spent up to now is 64.3 secs Computing kpt #: 157 total cpu time spent up to now is 64.7 secs Computing kpt #: 158 total cpu time spent up to now is 65.0 secs Computing kpt #: 159 total cpu time spent up to now is 65.4 secs Computing kpt #: 160 total cpu time spent up to now is 65.8 secs Computing kpt #: 161 total cpu time spent up to now is 66.1 secs Computing kpt #: 162 total cpu time spent up to now is 66.5 secs Computing kpt #: 163 total cpu time spent up to now is 66.8 secs Computing kpt #: 164 total cpu time spent up to now is 67.2 secs Computing kpt #: 165 total cpu time spent up to now is 67.5 secs Computing kpt #: 166 total cpu time spent up to now is 67.9 secs Computing kpt #: 167 total cpu time spent up to now is 68.2 secs Computing kpt #: 168 total cpu time spent up to now is 68.6 secs Computing kpt #: 169 total cpu time spent up to now is 68.9 secs Computing kpt #: 170 total cpu time spent up to now is 69.2 secs Computing kpt #: 171 total cpu time spent up to now is 69.5 secs Computing kpt #: 172 total cpu time spent up to now is 69.8 secs Computing kpt #: 173 total cpu time spent up to now is 70.1 secs Computing kpt #: 174 total cpu time spent up to now is 70.4 secs Computing kpt #: 175 total cpu time spent up to now is 70.7 secs Computing kpt #: 176 total cpu time spent up to now is 71.0 secs Computing kpt #: 177 total cpu time spent up to now is 71.2 secs Computing kpt #: 178 total cpu time spent up to now is 71.5 secs Computing kpt #: 179 total cpu time spent up to now is 71.8 secs Computing kpt #: 180 total cpu time spent up to now is 72.1 secs Computing kpt #: 181 total cpu time spent up to now is 72.4 secs Computing kpt #: 182 total cpu time spent up to now is 72.6 secs Computing kpt #: 183 total cpu time spent up to now is 72.9 secs Computing kpt #: 184 total cpu time spent up to now is 73.2 secs Computing kpt #: 185 total cpu time spent up to now is 73.5 secs Computing kpt #: 186 total cpu time spent up to now is 73.7 secs Computing kpt #: 187 total cpu time spent up to now is 74.0 secs Computing kpt #: 188 total cpu time spent up to now is 74.3 secs Computing kpt #: 189 total cpu time spent up to now is 74.5 secs Computing kpt #: 190 total cpu time spent up to now is 74.8 secs Computing kpt #: 191 total cpu time spent up to now is 75.1 secs Computing kpt #: 192 total cpu time spent up to now is 75.4 secs Computing kpt #: 193 total cpu time spent up to now is 75.6 secs Computing kpt #: 194 total cpu time spent up to now is 75.9 secs Computing kpt #: 195 total cpu time spent up to now is 76.1 secs Computing kpt #: 196 total cpu time spent up to now is 76.4 secs Computing kpt #: 197 total cpu time spent up to now is 76.6 secs Computing kpt #: 198 total cpu time spent up to now is 76.9 secs Computing kpt #: 199 total cpu time spent up to now is 77.1 secs Computing kpt #: 200 total cpu time spent up to now is 77.4 secs Computing kpt #: 201 total cpu time spent up to now is 77.7 secs Computing kpt #: 202 total cpu time spent up to now is 77.9 secs Computing kpt #: 203 total cpu time spent up to now is 78.2 secs Computing kpt #: 204 total cpu time spent up to now is 78.4 secs Computing kpt #: 205 total cpu time spent up to now is 78.7 secs Computing kpt #: 206 total cpu time spent up to now is 79.0 secs Computing kpt #: 207 total cpu time spent up to now is 79.3 secs Computing kpt #: 208 total cpu time spent up to now is 79.5 secs Computing kpt #: 209 total cpu time spent up to now is 79.8 secs Computing kpt #: 210 total cpu time spent up to now is 80.1 secs Computing kpt #: 211 total cpu time spent up to now is 80.4 secs Computing kpt #: 212 total cpu time spent up to now is 80.6 secs Computing kpt #: 213 total cpu time spent up to now is 80.9 secs Computing kpt #: 214 total cpu time spent up to now is 81.2 secs Computing kpt #: 215 total cpu time spent up to now is 81.5 secs Computing kpt #: 216 total cpu time spent up to now is 81.8 secs Computing kpt #: 217 total cpu time spent up to now is 82.1 secs Computing kpt #: 218 total cpu time spent up to now is 82.4 secs Computing kpt #: 219 total cpu time spent up to now is 82.6 secs Computing kpt #: 220 total cpu time spent up to now is 82.9 secs Computing kpt #: 221 total cpu time spent up to now is 83.2 secs Computing kpt #: 222 total cpu time spent up to now is 83.5 secs Computing kpt #: 223 total cpu time spent up to now is 83.8 secs Computing kpt #: 224 total cpu time spent up to now is 84.2 secs Computing kpt #: 225 total cpu time spent up to now is 84.5 secs Computing kpt #: 226 total cpu time spent up to now is 84.9 secs Computing kpt #: 227 total cpu time spent up to now is 85.3 secs Computing kpt #: 228 total cpu time spent up to now is 85.6 secs Computing kpt #: 229 total cpu time spent up to now is 86.0 secs Computing kpt #: 230 total cpu time spent up to now is 86.3 secs Computing kpt #: 231 total cpu time spent up to now is 86.7 secs Computing kpt #: 232 total cpu time spent up to now is 87.1 secs Computing kpt #: 233 total cpu time spent up to now is 87.5 secs Computing kpt #: 234 total cpu time spent up to now is 87.8 secs Computing kpt #: 235 total cpu time spent up to now is 88.2 secs Computing kpt #: 236 total cpu time spent up to now is 88.5 secs Computing kpt #: 237 total cpu time spent up to now is 88.8 secs Computing kpt #: 238 total cpu time spent up to now is 89.1 secs Computing kpt #: 239 total cpu time spent up to now is 89.4 secs Computing kpt #: 240 total cpu time spent up to now is 89.7 secs Computing kpt #: 241 total cpu time spent up to now is 90.0 secs Computing kpt #: 242 total cpu time spent up to now is 90.2 secs Computing kpt #: 243 total cpu time spent up to now is 90.5 secs Computing kpt #: 244 total cpu time spent up to now is 90.8 secs Computing kpt #: 245 total cpu time spent up to now is 91.1 secs Computing kpt #: 246 total cpu time spent up to now is 91.3 secs Computing kpt #: 247 total cpu time spent up to now is 91.6 secs Computing kpt #: 248 total cpu time spent up to now is 91.9 secs Computing kpt #: 249 total cpu time spent up to now is 92.1 secs Computing kpt #: 250 total cpu time spent up to now is 92.4 secs Computing kpt #: 251 total cpu time spent up to now is 92.7 secs Computing kpt #: 252 total cpu time spent up to now is 92.9 secs Computing kpt #: 253 total cpu time spent up to now is 93.2 secs Computing kpt #: 254 total cpu time spent up to now is 93.4 secs Computing kpt #: 255 total cpu time spent up to now is 93.7 secs Computing kpt #: 256 total cpu time spent up to now is 93.9 secs Computing kpt #: 257 total cpu time spent up to now is 94.2 secs Computing kpt #: 258 total cpu time spent up to now is 94.5 secs Computing kpt #: 259 total cpu time spent up to now is 94.7 secs Computing kpt #: 260 total cpu time spent up to now is 95.0 secs Computing kpt #: 261 total cpu time spent up to now is 95.3 secs Computing kpt #: 262 total cpu time spent up to now is 95.5 secs Computing kpt #: 263 total cpu time spent up to now is 95.8 secs Computing kpt #: 264 total cpu time spent up to now is 96.1 secs Computing kpt #: 265 total cpu time spent up to now is 96.4 secs Computing kpt #: 266 total cpu time spent up to now is 96.6 secs Computing kpt #: 267 total cpu time spent up to now is 96.9 secs Computing kpt #: 268 total cpu time spent up to now is 97.3 secs Computing kpt #: 269 total cpu time spent up to now is 97.6 secs Computing kpt #: 270 total cpu time spent up to now is 97.9 secs Computing kpt #: 271 total cpu time spent up to now is 98.2 secs Computing kpt #: 272 total cpu time spent up to now is 98.6 secs Computing kpt #: 273 total cpu time spent up to now is 98.9 secs Computing kpt #: 274 total cpu time spent up to now is 99.3 secs Computing kpt #: 275 total cpu time spent up to now is 99.6 secs Computing kpt #: 276 total cpu time spent up to now is 100.0 secs Computing kpt #: 277 total cpu time spent up to now is 100.3 secs Computing kpt #: 278 total cpu time spent up to now is 100.6 secs Computing kpt #: 279 total cpu time spent up to now is 100.9 secs Computing kpt #: 280 total cpu time spent up to now is 101.2 secs Computing kpt #: 281 total cpu time spent up to now is 101.6 secs Computing kpt #: 282 total cpu time spent up to now is 101.9 secs Computing kpt #: 283 total cpu time spent up to now is 102.2 secs Computing kpt #: 284 total cpu time spent up to now is 102.5 secs Computing kpt #: 285 total cpu time spent up to now is 102.9 secs Computing kpt #: 286 total cpu time spent up to now is 103.2 secs Computing kpt #: 287 total cpu time spent up to now is 103.6 secs Computing kpt #: 288 total cpu time spent up to now is 104.0 secs Computing kpt #: 289 total cpu time spent up to now is 104.3 secs Computing kpt #: 290 total cpu time spent up to now is 104.7 secs Computing kpt #: 291 total cpu time spent up to now is 105.0 secs Computing kpt #: 292 total cpu time spent up to now is 105.4 secs Computing kpt #: 293 total cpu time spent up to now is 105.7 secs Computing kpt #: 294 total cpu time spent up to now is 106.1 secs Computing kpt #: 295 total cpu time spent up to now is 106.4 secs Computing kpt #: 296 total cpu time spent up to now is 106.7 secs Computing kpt #: 297 total cpu time spent up to now is 107.1 secs Computing kpt #: 298 total cpu time spent up to now is 107.4 secs Computing kpt #: 299 total cpu time spent up to now is 107.7 secs Computing kpt #: 300 total cpu time spent up to now is 108.0 secs Computing kpt #: 301 total cpu time spent up to now is 108.3 secs Computing kpt #: 302 total cpu time spent up to now is 108.5 secs Computing kpt #: 303 total cpu time spent up to now is 108.8 secs Computing kpt #: 304 total cpu time spent up to now is 109.1 secs Computing kpt #: 305 total cpu time spent up to now is 109.3 secs Computing kpt #: 306 total cpu time spent up to now is 109.6 secs Computing kpt #: 307 total cpu time spent up to now is 109.8 secs Computing kpt #: 308 total cpu time spent up to now is 110.1 secs Computing kpt #: 309 total cpu time spent up to now is 110.4 secs Computing kpt #: 310 total cpu time spent up to now is 110.6 secs Computing kpt #: 311 total cpu time spent up to now is 110.9 secs Computing kpt #: 312 total cpu time spent up to now is 111.1 secs Computing kpt #: 313 total cpu time spent up to now is 111.4 secs Computing kpt #: 314 total cpu time spent up to now is 111.6 secs Computing kpt #: 315 total cpu time spent up to now is 111.9 secs Computing kpt #: 316 total cpu time spent up to now is 112.1 secs ethr = 3.13E-08, avg # of iterations = 25.1 total cpu time spent up to now is 112.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -16.1351 -16.1351 -15.9637 -15.9637 -12.0855 -12.0855 -11.9914 -11.9914 -6.6125 -6.6125 -6.6123 -6.6123 -6.2181 -6.2181 -6.2080 -6.2080 -4.8131 -4.8131 -4.4954 -4.4954 -0.5185 -0.5185 -0.1932 -0.1932 0.0790 0.0790 0.3036 0.3036 0.5388 0.5388 0.6115 0.6115 3.6856 3.6856 5.1838 5.1838 6.1542 6.1542 7.4065 7.4065 k = 0.0000 0.0179-0.0000 ( 5605 PWs) bands (ev): -16.1349 -16.1349 -15.9638 -15.9638 -12.0855 -12.0855 -11.9916 -11.9916 -6.6122 -6.6122 -6.6116 -6.6116 -6.2181 -6.2181 -6.2080 -6.2080 -4.8128 -4.8128 -4.4956 -4.4956 -0.5187 -0.5187 -0.1936 -0.1936 0.0776 0.0776 0.3032 0.3032 0.5379 0.5379 0.6097 0.6097 3.6896 3.6896 5.1853 5.1853 6.1564 6.1564 7.4091 7.4091 k = 0.0000 0.0357-0.0000 ( 5609 PWs) bands (ev): -16.1344 -16.1344 -15.9642 -15.9642 -12.0858 -12.0858 -11.9924 -11.9924 -6.6112 -6.6112 -6.6090 -6.6090 -6.2184 -6.2184 -6.2082 -6.2082 -4.8121 -4.8121 -4.4963 -4.4963 -0.5196 -0.5196 -0.1944 -0.1944 0.0737 0.0737 0.3020 0.3020 0.5350 0.5350 0.6044 0.6044 3.7014 3.7014 5.1900 5.1900 6.1631 6.1631 7.4172 7.4172 k = 0.0000 0.0536-0.0000 ( 5617 PWs) bands (ev): -16.1336 -16.1336 -15.9647 -15.9647 -12.0862 -12.0862 -11.9937 -11.9937 -6.6097 -6.6097 -6.6049 -6.6049 -6.2192 -6.2192 -6.2081 -6.2081 -4.8108 -4.8108 -4.4973 -4.4973 -0.5210 -0.5210 -0.1958 -0.1958 0.0670 0.0670 0.2999 0.2999 0.5301 0.5301 0.5960 0.5960 3.7209 3.7209 5.1976 5.1976 6.1743 6.1743 7.4305 7.4305 k = 0.0000 0.0714-0.0000 ( 5627 PWs) bands (ev): -16.1325 -16.1325 -15.9654 -15.9654 -12.0867 -12.0867 -11.9954 -11.9954 -6.6076 -6.6076 -6.5990 -6.5990 -6.2206 -6.2206 -6.2077 -6.2077 -4.8090 -4.8090 -4.4988 -4.4988 -0.5231 -0.5231 -0.1976 -0.1976 0.0577 0.0577 0.2970 0.2970 0.5231 0.5231 0.5849 0.5849 3.7479 3.7479 5.2080 5.2080 6.1899 6.1899 7.4489 7.4489 k = 0.0000 0.0893-0.0000 ( 5619 PWs) bands (ev): -16.1311 -16.1311 -15.9663 -15.9663 -12.0874 -12.0874 -11.9976 -11.9976 -6.6049 -6.6049 -6.5916 -6.5916 -6.2228 -6.2228 -6.2067 -6.2067 -4.8067 -4.8067 -4.5006 -4.5006 -0.5259 -0.5259 -0.1996 -0.1996 0.0456 0.0456 0.2934 0.2934 0.5137 0.5137 0.5721 0.5721 3.7818 3.7818 5.2208 5.2208 6.2102 6.2102 7.4722 7.4722 k = 0.0000 0.1071-0.0000 ( 5629 PWs) bands (ev): -16.1294 -16.1294 -15.9675 -15.9675 -12.0882 -12.0882 -12.0003 -12.0003 -6.6016 -6.6016 -6.5827 -6.5827 -6.2259 -6.2259 -6.2053 -6.2053 -4.8039 -4.8039 -4.5029 -4.5029 -0.5295 -0.5295 -0.2016 -0.2016 0.0307 0.0307 0.2890 0.2890 0.5019 0.5019 0.5581 0.5581 3.8221 3.8221 5.2358 5.2358 6.2350 6.2350 7.5002 7.5002 k = 0.0000 0.1250-0.0000 ( 5613 PWs) bands (ev): -16.1273 -16.1273 -15.9688 -15.9688 -12.0891 -12.0891 -12.0033 -12.0033 -6.5977 -6.5977 -6.5723 -6.5723 -6.2297 -6.2297 -6.2035 -6.2035 -4.8006 -4.8006 -4.5056 -4.5056 -0.5338 -0.5338 -0.2034 -0.2034 0.0130 0.0130 0.2837 0.2837 0.4875 0.4875 0.5439 0.5439 3.8685 3.8685 5.2524 5.2524 6.2645 6.2645 7.5323 7.5323 k = 0.0000 0.1429-0.0000 ( 5621 PWs) bands (ev): -16.1250 -16.1250 -15.9704 -15.9704 -12.0902 -12.0902 -12.0068 -12.0068 -6.5933 -6.5933 -6.5606 -6.5606 -6.2342 -6.2342 -6.2015 -6.2015 -4.7969 -4.7969 -4.5087 -4.5087 -0.5390 -0.5390 -0.2048 -0.2048 -0.0074 -0.0074 0.2777 0.2777 0.4708 0.4708 0.5298 0.5298 3.9202 3.9202 5.2704 5.2704 6.2985 6.2985 7.5680 7.5680 k = 0.0000 0.1607-0.0000 ( 5627 PWs) bands (ev): -16.1224 -16.1224 -15.9722 -15.9722 -12.0912 -12.0912 -12.0106 -12.0106 -6.5883 -6.5883 -6.5477 -6.5477 -6.2393 -6.2393 -6.1993 -6.1993 -4.7927 -4.7927 -4.5122 -4.5122 -0.5450 -0.5450 -0.2056 -0.2056 -0.0304 -0.0304 0.2709 0.2709 0.4525 0.4525 0.5159 0.5159 3.9766 3.9766 5.2891 5.2891 6.3371 6.3371 7.6063 7.6063 k = 0.0000 0.1786-0.0000 ( 5623 PWs) bands (ev): -16.1195 -16.1195 -15.9741 -15.9741 -12.0924 -12.0924 -12.0146 -12.0146 -6.5827 -6.5827 -6.5336 -6.5336 -6.2450 -6.2450 -6.1970 -6.1970 -4.7880 -4.7880 -4.5161 -4.5161 -0.5518 -0.5518 -0.2058 -0.2058 -0.0558 -0.0558 0.2632 0.2632 0.4335 0.4335 0.5022 0.5022 4.0373 4.0373 5.3082 5.3082 6.3802 6.3802 7.6439 7.6439 k = 0.0000 0.1964-0.0000 ( 5615 PWs) bands (ev): -16.1164 -16.1164 -15.9763 -15.9763 -12.0935 -12.0935 -12.0190 -12.0190 -6.5767 -6.5767 -6.5185 -6.5185 -6.2513 -6.2513 -6.1948 -6.1948 -4.7829 -4.7829 -4.5205 -4.5205 -0.5592 -0.5592 -0.2052 -0.2052 -0.0834 -0.0834 0.2546 0.2546 0.4143 0.4143 0.4886 0.4886 4.1015 4.1015 5.3270 5.3270 6.4276 6.4276 7.6604 7.6604 k = 0.0000 0.2143-0.0000 ( 5621 PWs) bands (ev): -16.1130 -16.1130 -15.9787 -15.9787 -12.0946 -12.0946 -12.0235 -12.0235 -6.5701 -6.5701 -6.5025 -6.5025 -6.2582 -6.2582 -6.1926 -6.1926 -4.7773 -4.7773 -4.5252 -4.5252 -0.5673 -0.5673 -0.2042 -0.2042 -0.1123 -0.1123 0.2451 0.2451 0.3958 0.3958 0.4749 0.4749 4.1687 4.1687 5.3453 5.3453 6.4791 6.4791 7.6587 7.6587 k = 0.0000 0.2321-0.0000 ( 5621 PWs) bands (ev): -16.1094 -16.1094 -15.9812 -15.9812 -12.0957 -12.0957 -12.0283 -12.0283 -6.5631 -6.5631 -6.4858 -6.4858 -6.2655 -6.2655 -6.1906 -6.1906 -4.7713 -4.7713 -4.5304 -4.5304 -0.5757 -0.5757 -0.2039 -0.2039 -0.1412 -0.1412 0.2344 0.2344 0.3785 0.3785 0.4611 0.4611 4.2384 4.2384 5.3624 5.3624 6.5343 6.5343 7.6527 7.6527 k = 0.0000 0.2500-0.0000 ( 5613 PWs) bands (ev): -16.1056 -16.1056 -15.9840 -15.9840 -12.0968 -12.0968 -12.0331 -12.0331 -6.5556 -6.5556 -6.4685 -6.4685 -6.2733 -6.2733 -6.1889 -6.1889 -4.7650 -4.7650 -4.5359 -4.5359 -0.5843 -0.5843 -0.2090 -0.2090 -0.1647 -0.1647 0.2226 0.2226 0.3626 0.3626 0.4473 0.4473 4.3099 4.3099 5.3779 5.3779 6.5928 6.5928 7.6442 7.6442 k = 0.0000 0.2679-0.0000 ( 5607 PWs) bands (ev): -16.1016 -16.1016 -15.9870 -15.9870 -12.0978 -12.0978 -12.0380 -12.0380 -6.5476 -6.5476 -6.4507 -6.4507 -6.2816 -6.2816 -6.1876 -6.1876 -4.7582 -4.7582 -4.5419 -4.5419 -0.5929 -0.5929 -0.2289 -0.2289 -0.1732 -0.1732 0.2096 0.2096 0.3484 0.3484 0.4336 0.4336 4.3827 4.3827 5.3914 5.3914 6.6542 6.6542 7.6339 7.6339 k = 0.0000 0.2857-0.0000 ( 5609 PWs) bands (ev): -16.0975 -16.0975 -15.9901 -15.9901 -12.0986 -12.0986 -12.0430 -12.0430 -6.5392 -6.5392 -6.4326 -6.4326 -6.2903 -6.2903 -6.1868 -6.1868 -4.7511 -4.7511 -4.5483 -4.5483 -0.6011 -0.6011 -0.2592 -0.2592 -0.1706 -0.1706 0.1956 0.1956 0.3361 0.3361 0.4200 0.4200 4.4564 4.4564 5.4026 5.4026 6.7178 6.7178 7.6222 7.6222 k = 0.0000 0.3036-0.0000 ( 5615 PWs) bands (ev): -16.0931 -16.0931 -15.9935 -15.9935 -12.0993 -12.0993 -12.0480 -12.0480 -6.5304 -6.5304 -6.4144 -6.4144 -6.2994 -6.2994 -6.1866 -6.1866 -4.7437 -4.7437 -4.5550 -4.5550 -0.6087 -0.6087 -0.2924 -0.2924 -0.1639 -0.1639 0.1804 0.1804 0.3256 0.3256 0.4067 0.4067 4.5303 4.5303 5.4109 5.4109 6.7829 6.7829 7.6091 7.6091 k = 0.0000 0.3214-0.0000 ( 5623 PWs) bands (ev): -16.0886 -16.0886 -15.9970 -15.9970 -12.0998 -12.0998 -12.0528 -12.0528 -6.5213 -6.5213 -6.3962 -6.3962 -6.3089 -6.3089 -6.1869 -6.1869 -4.7359 -4.7359 -4.5621 -4.5621 -0.6155 -0.6155 -0.3262 -0.3262 -0.1552 -0.1552 0.1645 0.1645 0.3167 0.3167 0.3938 0.3938 4.6041 4.6041 5.4160 5.4160 6.8489 6.8489 7.5951 7.5951 k = 0.0000 0.3393-0.0000 ( 5611 PWs) bands (ev): -16.0840 -16.0840 -16.0007 -16.0007 -12.1002 -12.1002 -12.0576 -12.0576 -6.5118 -6.5118 -6.3781 -6.3781 -6.3187 -6.3187 -6.1881 -6.1881 -4.7279 -4.7279 -4.5695 -4.5695 -0.6211 -0.6211 -0.3597 -0.3597 -0.1450 -0.1450 0.1478 0.1478 0.3095 0.3095 0.3812 0.3812 4.6772 4.6772 5.4176 5.4176 6.9149 6.9149 7.5800 7.5800 k = 0.0000 0.3571-0.0000 ( 5606 PWs) bands (ev): -16.0793 -16.0793 -16.0045 -16.0045 -12.1003 -12.1003 -12.0623 -12.0623 -6.5020 -6.5020 -6.3603 -6.3603 -6.3287 -6.3287 -6.1900 -6.1900 -4.7196 -4.7196 -4.5772 -4.5772 -0.6253 -0.6253 -0.3923 -0.3923 -0.1336 -0.1336 0.1305 0.1305 0.3038 0.3038 0.3693 0.3693 4.7491 4.7491 5.4153 5.4153 6.9801 6.9801 7.5641 7.5641 k = 0.0000 0.3750-0.0000 ( 5606 PWs) bands (ev): -16.0746 -16.0746 -16.0085 -16.0085 -12.1002 -12.1002 -12.0668 -12.0668 -6.4919 -6.4919 -6.3429 -6.3429 -6.3390 -6.3390 -6.1928 -6.1928 -4.7110 -4.7110 -4.5852 -4.5852 -0.6279 -0.6279 -0.4236 -0.4236 -0.1212 -0.1212 0.1128 0.1128 0.2995 0.2995 0.3580 0.3580 4.8193 4.8193 5.4087 5.4087 7.0435 7.0435 7.5472 7.5472 k = 0.0000 0.3929-0.0000 ( 5610 PWs) bands (ev): -16.0697 -16.0697 -16.0127 -16.0127 -12.0998 -12.0998 -12.0711 -12.0711 -6.4815 -6.4815 -6.3497 -6.3497 -6.3260 -6.3260 -6.1967 -6.1967 -4.7023 -4.7023 -4.5935 -4.5935 -0.6286 -0.6286 -0.4533 -0.4533 -0.1078 -0.1078 0.0949 0.0949 0.2965 0.2965 0.3474 0.3474 4.8874 4.8874 5.3976 5.3976 7.1043 7.1043 7.5293 7.5293 k = 0.0000 0.4107-0.0000 ( 5610 PWs) bands (ev): -16.0648 -16.0648 -16.0170 -16.0170 -12.0991 -12.0991 -12.0751 -12.0751 -6.4710 -6.4710 -6.3604 -6.3604 -6.3098 -6.3098 -6.2015 -6.2015 -4.6934 -4.6934 -4.6021 -4.6021 -0.6273 -0.6273 -0.4810 -0.4810 -0.0936 -0.0936 0.0768 0.0768 0.2947 0.2947 0.3377 0.3377 4.9529 4.9529 5.3817 5.3817 7.1617 7.1617 7.5101 7.5101 k = 0.0000 0.4286-0.0000 ( 5616 PWs) bands (ev): -16.0599 -16.0599 -16.0215 -16.0215 -12.0981 -12.0981 -12.0789 -12.0789 -6.4602 -6.4602 -6.3714 -6.3714 -6.2944 -6.2944 -6.2074 -6.2074 -4.6843 -4.6843 -4.6109 -4.6109 -0.6238 -0.6238 -0.5067 -0.5067 -0.0786 -0.0786 0.0586 0.0586 0.2941 0.2941 0.3288 0.3288 5.0154 5.0154 5.3609 5.3609 7.2152 7.2152 7.4894 7.4894 k = 0.0000 0.4464-0.0000 ( 5608 PWs) bands (ev): -16.0549 -16.0549 -16.0260 -16.0260 -12.0969 -12.0969 -12.0824 -12.0824 -6.4493 -6.4493 -6.3824 -6.3824 -6.2799 -6.2799 -6.2144 -6.2144 -4.6751 -4.6751 -4.6198 -4.6198 -0.6180 -0.6180 -0.5301 -0.5301 -0.0630 -0.0630 0.0405 0.0405 0.2946 0.2946 0.3208 0.3208 5.0743 5.0743 5.3349 5.3349 7.2641 7.2641 7.4669 7.4669 k = 0.0000 0.4643-0.0000 ( 5612 PWs) bands (ev): -16.0500 -16.0500 -16.0306 -16.0306 -12.0953 -12.0953 -12.0856 -12.0856 -6.4383 -6.4383 -6.3936 -6.3936 -6.2663 -6.2663 -6.2225 -6.2225 -4.6659 -4.6659 -4.6289 -4.6289 -0.6097 -0.6097 -0.5511 -0.5511 -0.0468 -0.0468 0.0225 0.0225 0.2963 0.2963 0.3138 0.3138 5.1293 5.1293 5.3038 5.3038 7.3084 7.3084 7.4420 7.4420 k = 0.0000 0.4821-0.0000 ( 5608 PWs) bands (ev): -16.0451 -16.0451 -16.0354 -16.0354 -12.0933 -12.0933 -12.0885 -12.0885 -6.4271 -6.4271 -6.4047 -6.4047 -6.2537 -6.2537 -6.2318 -6.2318 -4.6566 -4.6566 -4.6380 -4.6380 -0.5989 -0.5989 -0.5696 -0.5696 -0.0300 -0.0300 0.0046 0.0046 0.2991 0.2991 0.3079 0.3079 5.1800 5.1800 5.2675 5.2675 7.3480 7.3480 7.4143 7.4143 k = 0.0000 0.5000-0.0000 ( 5612 PWs) bands (ev): -16.0402 -16.0402 -16.0402 -16.0402 -12.0911 -12.0911 -12.0911 -12.0911 -6.4160 -6.4160 -6.4160 -6.4160 -6.2422 -6.2422 -6.2422 -6.2422 -4.6473 -4.6473 -4.6473 -4.6473 -0.5856 -0.5856 -0.5856 -0.5856 -0.0129 -0.0129 -0.0129 -0.0129 0.3029 0.3029 0.3029 0.3029 5.2262 5.2262 5.2262 5.2262 7.3831 7.3831 7.3831 7.3831 k = 0.0000 0.5000-0.0000 ( 5612 PWs) bands (ev): -16.0402 -16.0402 -16.0402 -16.0402 -12.0911 -12.0911 -12.0911 -12.0911 -6.4160 -6.4160 -6.4160 -6.4160 -6.2422 -6.2422 -6.2422 -6.2422 -4.6473 -4.6473 -4.6473 -4.6473 -0.5856 -0.5856 -0.5856 -0.5856 -0.0129 -0.0129 -0.0129 -0.0129 0.3029 0.3029 0.3029 0.3029 5.2262 5.2262 5.2262 5.2262 7.3831 7.3831 7.3831 7.3831 k = 0.0179 0.5000-0.0000 ( 5604 PWs) bands (ev): -16.0402 -16.0402 -16.0402 -16.0402 -12.0913 -12.0913 -12.0913 -12.0913 -6.4160 -6.4160 -6.4158 -6.4158 -6.2417 -6.2417 -6.2416 -6.2416 -4.6473 -4.6473 -4.6472 -4.6472 -0.5906 -0.5906 -0.5855 -0.5855 -0.0173 -0.0173 -0.0067 -0.0067 0.3004 0.3004 0.3054 0.3054 5.2285 5.2285 5.2299 5.2299 7.3829 7.3829 7.3836 7.3836 k = 0.0357 0.5000-0.0000 ( 5602 PWs) bands (ev): -16.0401 -16.0401 -16.0400 -16.0400 -12.0918 -12.0918 -12.0918 -12.0918 -6.4159 -6.4159 -6.4155 -6.4155 -6.2402 -6.2402 -6.2400 -6.2400 -4.6472 -4.6472 -4.6470 -4.6470 -0.6003 -0.6003 -0.5905 -0.5905 -0.0197 -0.0197 0.0010 0.0010 0.2979 0.2979 0.3079 0.3079 5.2367 5.2367 5.2397 5.2397 7.3829 7.3829 7.3843 7.3843 k = 0.0536 0.5000-0.0000 ( 5594 PWs) bands (ev): -16.0399 -16.0399 -16.0399 -16.0399 -12.0926 -12.0926 -12.0926 -12.0926 -6.4156 -6.4156 -6.4151 -6.4151 -6.2377 -6.2377 -6.2373 -6.2373 -4.6470 -4.6470 -4.6468 -4.6468 -0.6143 -0.6143 -0.6004 -0.6004 -0.0204 -0.0204 0.0099 0.0099 0.2956 0.2956 0.3103 0.3103 5.2509 5.2509 5.2553 5.2553 7.3832 7.3832 7.3853 7.3853 k = 0.0714 0.5000-0.0000 ( 5592 PWs) bands (ev): -16.0396 -16.0396 -16.0396 -16.0396 -12.0938 -12.0938 -12.0938 -12.0938 -6.4153 -6.4153 -6.4145 -6.4145 -6.2342 -6.2342 -6.2337 -6.2337 -4.6468 -4.6468 -4.6465 -4.6465 -0.6322 -0.6322 -0.6147 -0.6147 -0.0194 -0.0194 0.0194 0.0194 0.2933 0.2933 0.3127 0.3127 5.2709 5.2709 5.2768 5.2768 7.3836 7.3836 7.3864 7.3864 k = 0.0893 0.5000-0.0000 ( 5588 PWs) bands (ev): -16.0393 -16.0393 -16.0393 -16.0393 -12.0953 -12.0953 -12.0953 -12.0953 -6.4148 -6.4148 -6.4139 -6.4139 -6.2297 -6.2297 -6.2291 -6.2291 -4.6464 -4.6464 -4.6461 -4.6461 -0.6535 -0.6535 -0.6332 -0.6332 -0.0170 -0.0170 0.0293 0.0293 0.2914 0.2914 0.3150 0.3150 5.2967 5.2967 5.3039 5.3039 7.3841 7.3841 7.3877 7.3877 k = 0.1071 0.5000-0.0000 ( 5596 PWs) bands (ev): -16.0389 -16.0389 -16.0389 -16.0389 -12.0971 -12.0971 -12.0971 -12.0971 -6.4143 -6.4143 -6.4133 -6.4133 -6.2242 -6.2242 -6.2236 -6.2236 -4.6460 -4.6460 -4.6456 -4.6456 -0.6776 -0.6776 -0.6553 -0.6553 -0.0137 -0.0137 0.0389 0.0389 0.2898 0.2898 0.3174 0.3174 5.3279 5.3279 5.3365 5.3365 7.3847 7.3847 7.3889 7.3889 k = 0.1250 0.5000-0.0000 ( 5592 PWs) bands (ev): -16.0385 -16.0385 -16.0385 -16.0385 -12.0992 -12.0992 -12.0992 -12.0992 -6.4136 -6.4136 -6.4125 -6.4125 -6.2178 -6.2178 -6.2172 -6.2172 -4.6455 -4.6455 -4.6450 -4.6450 -0.7040 -0.7040 -0.6804 -0.6804 -0.0097 -0.0097 0.0479 0.0479 0.2888 0.2888 0.3197 0.3197 5.3646 5.3646 5.3744 5.3744 7.3852 7.3852 7.3901 7.3901 k = 0.1429 0.5000-0.0000 ( 5608 PWs) bands (ev): -16.0380 -16.0380 -16.0380 -16.0380 -12.1015 -12.1015 -12.1015 -12.1015 -6.4130 -6.4130 -6.4118 -6.4118 -6.2107 -6.2107 -6.2100 -6.2100 -4.6450 -4.6450 -4.6445 -4.6445 -0.7323 -0.7323 -0.7080 -0.7080 -0.0055 -0.0055 0.0560 0.0560 0.2884 0.2884 0.3220 0.3220 5.4063 5.4063 5.4174 5.4174 7.3855 7.3855 7.3912 7.3912 k = 0.1607 0.5000-0.0000 ( 5610 PWs) bands (ev): -16.0375 -16.0375 -16.0375 -16.0375 -12.1040 -12.1040 -12.1040 -12.1040 -6.4123 -6.4123 -6.4110 -6.4110 -6.2027 -6.2027 -6.2020 -6.2020 -4.6444 -4.6444 -4.6438 -4.6438 -0.7620 -0.7620 -0.7374 -0.7374 -0.0012 -0.0012 0.0629 0.0629 0.2887 0.2887 0.3244 0.3244 5.4528 5.4528 5.4652 5.4652 7.3854 7.3854 7.3919 7.3919 k = 0.1786 0.5000-0.0000 ( 5610 PWs) bands (ev): -16.0369 -16.0369 -16.0369 -16.0369 -12.1067 -12.1067 -12.1067 -12.1067 -6.4116 -6.4116 -6.4103 -6.4103 -6.1941 -6.1941 -6.1934 -6.1934 -4.6438 -4.6438 -4.6432 -4.6432 -0.7927 -0.7927 -0.7683 -0.7683 0.0029 0.0029 0.0683 0.0683 0.2898 0.2898 0.3269 0.3269 5.5039 5.5039 5.5174 5.5174 7.3850 7.3850 7.3922 7.3922 k = 0.1964 0.5000-0.0000 ( 5616 PWs) bands (ev): -16.0363 -16.0363 -16.0363 -16.0363 -12.1095 -12.1095 -12.1095 -12.1095 -6.4108 -6.4108 -6.4096 -6.4096 -6.1849 -6.1849 -6.1842 -6.1842 -4.6431 -4.6431 -4.6425 -4.6425 -0.8240 -0.8240 -0.8000 -0.8000 0.0066 0.0066 0.0723 0.0723 0.2917 0.2917 0.3294 0.3294 5.5592 5.5592 5.5739 5.5739 7.3839 7.3839 7.3920 7.3920 k = 0.2143 0.5000-0.0000 ( 5616 PWs) bands (ev): -16.0357 -16.0357 -16.0357 -16.0357 -12.1125 -12.1125 -12.1125 -12.1125 -6.4101 -6.4101 -6.4089 -6.4089 -6.1752 -6.1752 -6.1745 -6.1745 -4.6425 -4.6425 -4.6417 -4.6417 -0.8555 -0.8555 -0.8323 -0.8323 0.0099 0.0099 0.0747 0.0747 0.2944 0.2944 0.3319 0.3319 5.6184 5.6184 5.6342 5.6342 7.3821 7.3821 7.3910 7.3910 k = 0.2321 0.5000-0.0000 ( 5616 PWs) bands (ev): -16.0350 -16.0350 -16.0350 -16.0350 -12.1155 -12.1155 -12.1155 -12.1155 -6.4094 -6.4094 -6.4082 -6.4082 -6.1652 -6.1652 -6.1646 -6.1646 -4.6418 -4.6418 -4.6410 -4.6410 -0.8869 -0.8869 -0.8647 -0.8647 0.0127 0.0127 0.0757 0.0757 0.2977 0.2977 0.3344 0.3344 5.6812 5.6812 5.6979 5.6979 7.3793 7.3793 7.3892 7.3892 k = 0.2500 0.5000-0.0000 ( 5624 PWs) bands (ev): -16.0344 -16.0344 -16.0344 -16.0344 -12.1186 -12.1186 -12.1186 -12.1186 -6.4088 -6.4088 -6.4076 -6.4076 -6.1549 -6.1549 -6.1544 -6.1544 -4.6411 -4.6411 -4.6403 -4.6403 -0.9179 -0.9179 -0.8967 -0.8967 0.0149 0.0149 0.0755 0.0755 0.3017 0.3017 0.3370 0.3370 5.7472 5.7472 5.7649 5.7649 7.3753 7.3753 7.3861 7.3861 k = 0.2679 0.5000-0.0000 ( 5614 PWs) bands (ev): -16.0337 -16.0337 -16.0337 -16.0337 -12.1216 -12.1216 -12.1216 -12.1216 -6.4081 -6.4081 -6.4070 -6.4070 -6.1446 -6.1446 -6.1441 -6.1441 -4.6403 -4.6403 -4.6396 -4.6396 -0.9481 -0.9481 -0.9282 -0.9282 0.0167 0.0167 0.0741 0.0741 0.3061 0.3061 0.3395 0.3395 5.8160 5.8160 5.8345 5.8345 7.3697 7.3697 7.3817 7.3817 k = 0.2857 0.5000-0.0000 ( 5614 PWs) bands (ev): -16.0331 -16.0331 -16.0331 -16.0331 -12.1247 -12.1247 -12.1246 -12.1246 -6.4075 -6.4075 -6.4064 -6.4064 -6.1343 -6.1343 -6.1339 -6.1339 -4.6397 -4.6397 -4.6389 -4.6389 -0.9773 -0.9773 -0.9587 -0.9587 0.0181 0.0181 0.0718 0.0718 0.3107 0.3107 0.3419 0.3419 5.8871 5.8871 5.9065 5.9065 7.3623 7.3623 7.3755 7.3755 k = 0.3036 0.5000-0.0000 ( 5626 PWs) bands (ev): -16.0325 -16.0325 -16.0325 -16.0325 -12.1276 -12.1276 -12.1276 -12.1276 -6.4070 -6.4070 -6.4059 -6.4059 -6.1242 -6.1242 -6.1238 -6.1238 -4.6390 -4.6390 -4.6383 -4.6383 -1.0051 -1.0051 -0.9879 -0.9879 0.0191 0.0191 0.0688 0.0688 0.3155 0.3155 0.3443 0.3443 5.9602 5.9602 5.9804 5.9804 7.3526 7.3526 7.3672 7.3672 k = 0.3214 0.5000-0.0000 ( 5618 PWs) bands (ev): -16.0319 -16.0319 -16.0319 -16.0319 -12.1304 -12.1304 -12.1304 -12.1304 -6.4064 -6.4064 -6.4055 -6.4055 -6.1144 -6.1144 -6.1140 -6.1140 -4.6384 -4.6384 -4.6377 -4.6377 -1.0313 -1.0313 -1.0156 -1.0156 0.0198 0.0198 0.0652 0.0652 0.3203 0.3203 0.3464 0.3464 6.0348 6.0348 6.0556 6.0556 7.3401 7.3401 7.3562 7.3562 k = 0.3393 0.5000-0.0000 ( 5626 PWs) bands (ev): -16.0313 -16.0313 -16.0313 -16.0313 -12.1331 -12.1331 -12.1331 -12.1331 -6.4060 -6.4060 -6.4051 -6.4051 -6.1050 -6.1050 -6.1047 -6.1047 -4.6378 -4.6378 -4.6371 -4.6371 -1.0558 -1.0558 -1.0416 -1.0416 0.0204 0.0204 0.0613 0.0613 0.3250 0.3250 0.3484 0.3484 6.1104 6.1104 6.1318 6.1318 7.3243 7.3243 7.3419 7.3419 k = 0.3571 0.5000-0.0000 ( 5620 PWs) bands (ev): -16.0308 -16.0308 -16.0307 -16.0307 -12.1356 -12.1356 -12.1356 -12.1356 -6.4055 -6.4055 -6.4047 -6.4047 -6.0962 -6.0962 -6.0960 -6.0960 -4.6372 -4.6372 -4.6366 -4.6366 -1.0782 -1.0782 -1.0655 -1.0655 0.0208 0.0208 0.0573 0.0573 0.3294 0.3294 0.3502 0.3502 6.1864 6.1864 6.2082 6.2082 7.3046 7.3046 7.3238 7.3238 k = 0.3750 0.5000-0.0000 ( 5620 PWs) bands (ev): -16.0303 -16.0303 -16.0303 -16.0303 -12.1378 -12.1378 -12.1378 -12.1378 -6.4051 -6.4051 -6.4044 -6.4044 -6.0882 -6.0882 -6.0880 -6.0880 -4.6367 -4.6367 -4.6361 -4.6361 -1.0984 -1.0984 -1.0873 -1.0873 0.0212 0.0212 0.0531 0.0531 0.3337 0.3337 0.3517 0.3517 6.2621 6.2621 6.2842 6.2842 7.2806 7.2806 7.3012 7.3012 k = 0.3929 0.5000-0.0000 ( 5620 PWs) bands (ev): -16.0298 -16.0298 -16.0298 -16.0298 -12.1399 -12.1399 -12.1399 -12.1399 -6.4048 -6.4048 -6.4042 -6.4042 -6.0809 -6.0809 -6.0808 -6.0808 -4.6362 -4.6362 -4.6357 -4.6357 -1.1161 -1.1161 -1.1066 -1.1066 0.0217 0.0217 0.0490 0.0490 0.3376 0.3376 0.3530 0.3530 6.3366 6.3366 6.3588 6.3588 7.2521 7.2521 7.2738 7.2738 k = 0.4107 0.5000-0.0000 ( 5628 PWs) bands (ev): -16.0294 -16.0294 -16.0294 -16.0294 -12.1416 -12.1416 -12.1416 -12.1416 -6.4045 -6.4045 -6.4040 -6.4040 -6.0746 -6.0746 -6.0745 -6.0745 -4.6359 -4.6359 -4.6354 -4.6354 -1.1313 -1.1313 -1.1233 -1.1233 0.0223 0.0223 0.0450 0.0450 0.3411 0.3411 0.3539 0.3539 6.4091 6.4091 6.4309 6.4309 7.2196 7.2196 7.2418 7.2418 k = 0.4286 0.5000-0.0000 ( 5616 PWs) bands (ev): -16.0291 -16.0291 -16.0291 -16.0291 -12.1431 -12.1431 -12.1431 -12.1431 -6.4042 -6.4042 -6.4038 -6.4038 -6.0693 -6.0693 -6.0692 -6.0692 -4.6355 -4.6355 -4.6352 -4.6352 -1.1438 -1.1438 -1.1374 -1.1374 0.0231 0.0231 0.0412 0.0412 0.3443 0.3443 0.3544 0.3544 6.4778 6.4778 6.4986 6.4986 7.1843 7.1843 7.2060 7.2060 k = 0.4464 0.5000-0.0000 ( 5612 PWs) bands (ev): -16.0289 -16.0289 -16.0289 -16.0289 -12.1443 -12.1443 -12.1442 -12.1442 -6.4040 -6.4040 -6.4037 -6.4037 -6.0651 -6.0651 -6.0650 -6.0650 -4.6352 -4.6352 -4.6350 -4.6350 -1.1534 -1.1534 -1.1486 -1.1486 0.0242 0.0242 0.0377 0.0377 0.3470 0.3470 0.3546 0.3546 6.5405 6.5405 6.5593 6.5593 7.1488 7.1488 7.1686 7.1686 k = 0.4643 0.5000-0.0000 ( 5620 PWs) bands (ev): -16.0287 -16.0287 -16.0287 -16.0287 -12.1451 -12.1451 -12.1451 -12.1451 -6.4038 -6.4038 -6.4036 -6.4036 -6.0620 -6.0620 -6.0620 -6.0620 -4.6350 -4.6350 -4.6348 -4.6348 -1.1601 -1.1601 -1.1570 -1.1570 0.0255 0.0255 0.0346 0.0346 0.3494 0.3494 0.3544 0.3544 6.5938 6.5938 6.6087 6.6087 7.1173 7.1173 7.1331 7.1331 k = 0.4821 0.5000-0.0000 ( 5632 PWs) bands (ev): -16.0286 -16.0286 -16.0286 -16.0286 -12.1456 -12.1456 -12.1456 -12.1456 -6.4037 -6.4037 -6.4036 -6.4036 -6.0601 -6.0601 -6.0601 -6.0601 -4.6349 -4.6349 -4.6348 -4.6348 -1.1639 -1.1639 -1.1623 -1.1623 0.0272 0.0272 0.0318 0.0318 0.3513 0.3513 0.3538 0.3538 6.6323 6.6323 6.6408 6.6408 7.0960 7.0960 7.1050 7.1050 k = 0.5000 0.5000-0.0000 ( 5652 PWs) bands (ev): -16.0286 -16.0286 -16.0286 -16.0286 -12.1458 -12.1458 -12.1458 -12.1458 -6.4037 -6.4037 -6.4037 -6.4037 -6.0595 -6.0595 -6.0595 -6.0595 -4.6348 -4.6348 -4.6348 -4.6348 -1.1646 -1.1646 -1.1646 -1.1646 0.0293 0.0293 0.0293 0.0293 0.3527 0.3527 0.3527 0.3527 6.6493 6.6493 6.6493 6.6493 7.0912 7.0912 7.0912 7.0912 k = 0.5000 0.5000-0.0000 ( 5652 PWs) bands (ev): -16.0286 -16.0286 -16.0286 -16.0286 -12.1458 -12.1458 -12.1458 -12.1458 -6.4037 -6.4037 -6.4037 -6.4037 -6.0595 -6.0595 -6.0595 -6.0595 -4.6348 -4.6348 -4.6348 -4.6348 -1.1646 -1.1646 -1.1646 -1.1646 0.0293 0.0293 0.0293 0.0293 0.3527 0.3527 0.3527 0.3527 6.6493 6.6493 6.6493 6.6493 7.0912 7.0912 7.0912 7.0912 k = 0.4872 0.4872-0.0000 ( 5636 PWs) bands (ev): -16.0287 -16.0287 -16.0284 -16.0284 -12.1457 -12.1457 -12.1455 -12.1455 -6.4040 -6.4040 -6.4034 -6.4034 -6.0605 -6.0605 -6.0598 -6.0598 -4.6351 -4.6351 -4.6346 -4.6346 -1.1639 -1.1639 -1.1622 -1.1622 0.0272 0.0272 0.0318 0.0318 0.3511 0.3511 0.3539 0.3539 6.6270 6.6270 6.6455 6.6455 7.0902 7.0902 7.1111 7.1111 k = 0.4744 0.4744-0.0000 ( 5614 PWs) bands (ev): -16.0293 -16.0293 -16.0281 -16.0281 -12.1453 -12.1453 -12.1448 -12.1448 -6.4048 -6.4048 -6.4026 -6.4026 -6.0635 -6.0635 -6.0606 -6.0606 -4.6360 -4.6360 -4.6338 -4.6338 -1.1603 -1.1603 -1.1564 -1.1564 0.0254 0.0254 0.0348 0.0348 0.3484 0.3484 0.3553 0.3553 6.5718 6.5718 6.6311 6.6311 7.0905 7.0905 7.1590 7.1590 k = 0.4615 0.4615-0.0000 ( 5618 PWs) bands (ev): -16.0301 -16.0301 -16.0276 -16.0276 -12.1448 -12.1448 -12.1436 -12.1436 -6.4063 -6.4063 -6.4014 -6.4014 -6.0685 -6.0685 -6.0620 -6.0620 -4.6376 -4.6376 -4.6326 -4.6326 -1.1541 -1.1541 -1.1471 -1.1471 0.0238 0.0238 0.0382 0.0382 0.3445 0.3445 0.3572 0.3572 6.4963 6.4963 6.6077 6.6077 7.0910 7.0910 7.2223 7.2223 k = 0.4487 0.4487-0.0000 ( 5618 PWs) bands (ev): -16.0314 -16.0314 -16.0269 -16.0269 -12.1440 -12.1440 -12.1420 -12.1420 -6.4084 -6.4084 -6.3996 -6.3996 -6.0754 -6.0754 -6.0638 -6.0638 -4.6398 -4.6398 -4.6309 -4.6309 -1.1453 -1.1453 -1.1342 -1.1342 0.0222 0.0222 0.0422 0.0422 0.3392 0.3392 0.3597 0.3597 6.4095 6.4095 6.5765 6.5765 7.0913 7.0913 7.2917 7.2917 k = 0.4359 0.4359-0.0000 ( 5630 PWs) bands (ev): -16.0330 -16.0330 -16.0260 -16.0260 -12.1430 -12.1430 -12.1399 -12.1399 -6.4111 -6.4111 -6.3973 -6.3973 -6.0842 -6.0842 -6.0662 -6.0662 -4.6425 -4.6425 -4.6288 -4.6288 -1.1341 -1.1341 -1.1177 -1.1177 0.0206 0.0206 0.0468 0.0468 0.3328 0.3328 0.3628 0.3628 6.3162 6.3162 6.5387 6.5387 7.0913 7.0913 7.3624 7.3624 k = 0.4231 0.4231-0.0000 ( 5626 PWs) bands (ev): -16.0349 -16.0349 -16.0249 -16.0249 -12.1418 -12.1418 -12.1373 -12.1373 -6.4143 -6.4143 -6.3946 -6.3946 -6.0948 -6.0948 -6.0691 -6.0691 -4.6458 -4.6458 -4.6262 -4.6262 -1.1206 -1.1206 -1.0978 -1.0978 0.0188 0.0188 0.0520 0.0520 0.3254 0.3254 0.3666 0.3666 6.2188 6.2188 6.4955 6.4955 7.0905 7.0905 7.4316 7.4316 k = 0.4103 0.4103-0.0000 ( 5626 PWs) bands (ev): -16.0371 -16.0371 -16.0236 -16.0236 -12.1405 -12.1405 -12.1343 -12.1343 -6.4181 -6.4181 -6.3913 -6.3913 -6.1070 -6.1070 -6.0724 -6.0724 -4.6497 -4.6497 -4.6232 -4.6232 -1.1048 -1.1048 -1.0744 -1.0744 0.0166 0.0166 0.0578 0.0578 0.3174 0.3174 0.3710 0.3710 6.1187 6.1187 6.4479 6.4479 7.0886 7.0886 7.4974 7.4974 k = 0.3974 0.3974-0.0000 ( 5622 PWs) bands (ev): -16.0396 -16.0396 -16.0222 -16.0222 -12.1389 -12.1389 -12.1309 -12.1309 -6.4225 -6.4225 -6.3876 -6.3876 -6.1208 -6.1208 -6.0762 -6.0762 -4.6541 -4.6541 -4.6199 -4.6199 -1.0870 -1.0870 -1.0477 -1.0477 0.0139 0.0139 0.0642 0.0642 0.3090 0.3090 0.3760 0.3760 6.0170 6.0170 6.3968 6.3968 7.0852 7.0852 7.5575 7.5575 k = 0.3846 0.3846-0.0000 ( 5616 PWs) bands (ev): -16.0424 -16.0424 -16.0205 -16.0205 -12.1372 -12.1372 -12.1272 -12.1272 -6.4273 -6.4273 -6.3835 -6.3835 -6.1361 -6.1361 -6.0804 -6.0804 -4.6589 -4.6589 -4.6161 -4.6161 -1.0672 -1.0672 -1.0177 -1.0177 0.0104 0.0104 0.0712 0.0712 0.3005 0.3005 0.3815 0.3815 5.9141 5.9141 6.3432 6.3432 7.0798 7.0798 7.6074 7.6074 k = 0.3718 0.3718-0.0000 ( 5614 PWs) bands (ev): -16.0454 -16.0454 -16.0187 -16.0187 -12.1353 -12.1353 -12.1230 -12.1230 -6.4327 -6.4327 -6.3788 -6.3788 -6.1528 -6.1528 -6.0849 -6.0849 -4.6642 -4.6642 -4.6120 -4.6120 -1.0456 -1.0456 -0.9845 -0.9845 0.0058 0.0058 0.0787 0.0787 0.2924 0.2924 0.3876 0.3876 5.8105 5.8105 6.2876 6.2876 7.0718 7.0718 7.6363 7.6363 k = 0.3590 0.3590-0.0000 ( 5622 PWs) bands (ev): -16.0487 -16.0487 -16.0168 -16.0168 -12.1334 -12.1334 -12.1185 -12.1185 -6.4385 -6.4385 -6.3738 -6.3738 -6.1707 -6.1707 -6.0898 -6.0898 -4.6699 -4.6699 -4.6076 -4.6076 -1.0224 -1.0224 -0.9484 -0.9484 0.0002 0.0002 0.0868 0.0868 0.2849 0.2849 0.3941 0.3941 5.7067 5.7067 6.2307 6.2307 7.0608 7.0608 7.6464 7.6464 k = 0.3462 0.3462-0.0000 ( 5620 PWs) bands (ev): -16.0522 -16.0522 -16.0147 -16.0147 -12.1312 -12.1312 -12.1137 -12.1137 -6.4448 -6.4448 -6.3683 -6.3683 -6.1896 -6.1896 -6.0950 -6.0950 -4.6759 -4.6759 -4.6030 -4.6030 -0.9977 -0.9977 -0.9094 -0.9094 -0.0069 -0.0069 0.0954 0.0954 0.2785 0.2785 0.4010 0.4010 5.6029 5.6029 6.1729 6.1729 7.0463 7.0463 7.6502 7.6502 k = 0.3333 0.3333-0.0000 ( 5622 PWs) bands (ev): -16.0559 -16.0559 -16.0126 -16.0126 -12.1290 -12.1290 -12.1086 -12.1086 -6.4515 -6.4515 -6.3625 -6.3625 -6.2095 -6.2095 -6.1004 -6.1004 -4.6822 -4.6822 -4.5980 -4.5980 -0.9718 -0.9718 -0.8678 -0.8678 -0.0153 -0.0153 0.1044 0.1044 0.2734 0.2734 0.4084 0.4084 5.4993 5.4993 6.1147 6.1147 7.0280 7.0280 7.6524 7.6524 k = 0.3205 0.3205-0.0000 ( 5614 PWs) bands (ev): -16.0598 -16.0598 -16.0103 -16.0103 -12.1267 -12.1267 -12.1032 -12.1032 -6.4585 -6.4585 -6.3563 -6.3563 -6.2301 -6.2301 -6.1061 -6.1061 -4.6888 -4.6888 -4.5929 -4.5929 -0.9449 -0.9449 -0.8237 -0.8237 -0.0251 -0.0251 0.1138 0.1138 0.2697 0.2697 0.4161 0.4161 5.3963 5.3963 6.0565 6.0565 7.0055 7.0055 7.6543 7.6543 k = 0.3077 0.3077-0.0000 ( 5614 PWs) bands (ev): -16.0638 -16.0638 -16.0079 -16.0079 -12.1244 -12.1244 -12.0976 -12.0976 -6.4659 -6.4659 -6.3497 -6.3497 -6.2514 -6.2514 -6.1119 -6.1119 -4.6957 -4.6957 -4.5876 -4.5876 -0.9170 -0.9170 -0.7773 -0.7773 -0.0363 -0.0363 0.1236 0.1236 0.2677 0.2677 0.4240 0.4240 5.2940 5.2940 5.9986 5.9986 6.9788 6.9788 7.6563 7.6563 k = 0.2949 0.2949-0.0000 ( 5606 PWs) bands (ev): -16.0679 -16.0679 -16.0054 -16.0054 -12.1220 -12.1220 -12.0918 -12.0918 -6.4736 -6.4736 -6.3428 -6.3428 -6.2731 -6.2731 -6.1179 -6.1179 -4.7026 -4.7026 -4.5822 -4.5822 -0.8886 -0.8886 -0.7288 -0.7288 -0.0487 -0.0487 0.1338 0.1338 0.2674 0.2674 0.4322 0.4322 5.1927 5.1927 5.9412 5.9412 6.9478 6.9478 7.6587 7.6587 k = 0.2821 0.2821-0.0000 ( 5608 PWs) bands (ev): -16.0721 -16.0721 -16.0029 -16.0029 -12.1195 -12.1195 -12.0858 -12.0858 -6.4815 -6.4815 -6.3357 -6.3357 -6.2952 -6.2952 -6.1240 -6.1240 -4.7098 -4.7098 -4.5767 -4.5767 -0.8597 -0.8597 -0.6786 -0.6786 -0.0621 -0.0621 0.1441 0.1441 0.2687 0.2687 0.4406 0.4406 5.0925 5.0925 5.8847 5.8847 6.9128 6.9128 7.6615 7.6615 k = 0.2692 0.2692-0.0000 ( 5610 PWs) bands (ev): -16.0764 -16.0764 -16.0003 -16.0003 -12.1171 -12.1171 -12.0797 -12.0797 -6.4897 -6.4897 -6.3284 -6.3284 -6.3174 -6.3174 -6.1302 -6.1302 -4.7169 -4.7169 -4.5711 -4.5711 -0.8306 -0.8306 -0.6269 -0.6269 -0.0761 -0.0761 0.1547 0.1547 0.2716 0.2716 0.4491 0.4491 4.9936 4.9936 5.8292 5.8292 6.8742 6.8742 7.6648 7.6648 k = 0.2564 0.2564-0.0000 ( 5613 PWs) bands (ev): -16.0806 -16.0806 -15.9977 -15.9977 -12.1147 -12.1147 -12.0736 -12.0736 -6.4980 -6.4980 -6.3397 -6.3397 -6.3208 -6.3208 -6.1363 -6.1363 -4.7241 -4.7241 -4.5655 -4.5655 -0.8016 -0.8016 -0.5741 -0.5741 -0.0905 -0.0905 0.1654 0.1654 0.2761 0.2761 0.4576 0.4576 4.8962 4.8962 5.7751 5.7751 6.8323 6.8323 7.6688 7.6688 k = 0.2436 0.2436-0.0000 ( 5625 PWs) bands (ev): -16.0849 -16.0849 -15.9951 -15.9951 -12.1122 -12.1122 -12.0674 -12.0674 -6.5064 -6.5064 -6.3618 -6.3618 -6.3132 -6.3132 -6.1425 -6.1425 -4.7313 -4.7313 -4.5599 -4.5599 -0.7730 -0.7730 -0.5204 -0.5204 -0.1050 -0.1050 0.1762 0.1762 0.2821 0.2821 0.4662 0.4662 4.8006 4.8006 5.7224 5.7224 6.7878 6.7878 7.6734 7.6734 k = 0.2308 0.2308-0.0000 ( 5627 PWs) bands (ev): -16.0892 -16.0892 -15.9925 -15.9925 -12.1098 -12.1098 -12.0611 -12.0611 -6.5148 -6.5148 -6.3837 -6.3837 -6.3055 -6.3055 -6.1486 -6.1486 -4.7384 -4.7384 -4.5544 -4.5544 -0.7448 -0.7448 -0.4664 -0.4664 -0.1193 -0.1193 0.1870 0.1870 0.2895 0.2895 0.4748 0.4748 4.7069 4.7069 5.6714 5.6714 6.7412 6.7412 7.6787 7.6787 k = 0.2179 0.2179-0.0000 ( 5617 PWs) bands (ev): -16.0934 -16.0934 -15.9899 -15.9899 -12.1075 -12.1075 -12.0550 -12.0550 -6.5233 -6.5233 -6.4051 -6.4051 -6.2977 -6.2977 -6.1546 -6.1546 -4.7454 -4.7454 -4.5489 -4.5489 -0.7175 -0.7175 -0.4125 -0.4125 -0.1331 -0.1331 0.1977 0.1977 0.2985 0.2985 0.4833 0.4833 4.6153 4.6153 5.6223 5.6223 6.6933 6.6933 7.6847 7.6847 k = 0.2051 0.2051-0.0000 ( 5623 PWs) bands (ev): -16.0975 -16.0975 -15.9874 -15.9874 -12.1052 -12.1052 -12.0489 -12.0489 -6.5316 -6.5316 -6.4261 -6.4261 -6.2899 -6.2899 -6.1604 -6.1604 -4.7522 -4.7522 -4.5436 -4.5436 -0.6912 -0.6912 -0.3592 -0.3592 -0.1461 -0.1461 0.2082 0.2082 0.3090 0.3090 0.4916 0.4916 4.5260 4.5260 5.5752 5.5752 6.6446 6.6446 7.6914 7.6914 k = 0.1923 0.1923-0.0000 ( 5625 PWs) bands (ev): -16.1016 -16.1016 -15.9849 -15.9849 -12.1030 -12.1030 -12.0429 -12.0429 -6.5399 -6.5399 -6.4464 -6.4464 -6.2823 -6.2823 -6.1661 -6.1661 -4.7588 -4.7588 -4.5384 -4.5384 -0.6663 -0.6663 -0.3070 -0.3070 -0.1581 -0.1581 0.2184 0.2184 0.3211 0.3211 0.4998 0.4998 4.4393 4.4393 5.5303 5.5303 6.5957 6.5957 7.6987 7.6987 k = 0.1795 0.1795-0.0000 ( 5627 PWs) bands (ev): -16.1054 -16.1054 -15.9825 -15.9825 -12.1009 -12.1009 -12.0371 -12.0371 -6.5480 -6.5480 -6.4660 -6.4660 -6.2747 -6.2747 -6.1715 -6.1715 -4.7652 -4.7652 -4.5334 -4.5334 -0.6430 -0.6430 -0.2567 -0.2567 -0.1686 -0.1686 0.2284 0.2284 0.3349 0.3349 0.5079 0.5079 4.3555 4.3555 5.4876 5.4876 6.5473 6.5473 7.7066 7.7066 k = 0.1667 0.1667-0.0000 ( 5631 PWs) bands (ev): -16.1092 -16.1092 -15.9802 -15.9802 -12.0989 -12.0989 -12.0314 -12.0314 -6.5558 -6.5558 -6.4847 -6.4847 -6.2674 -6.2674 -6.1768 -6.1768 -4.7713 -4.7713 -4.5286 -4.5286 -0.6216 -0.6216 -0.2096 -0.2096 -0.1769 -0.1769 0.2379 0.2379 0.3505 0.3505 0.5157 0.5157 4.2748 4.2748 5.4474 5.4474 6.5000 6.5000 7.7141 7.7141 k = 0.1538 0.1538-0.0000 ( 5625 PWs) bands (ev): -16.1127 -16.1127 -15.9779 -15.9779 -12.0970 -12.0970 -12.0260 -12.0260 -6.5633 -6.5633 -6.5024 -6.5024 -6.2603 -6.2603 -6.1817 -6.1817 -4.7771 -4.7771 -4.5240 -4.5240 -0.6021 -0.6021 -0.1885 -0.1885 -0.1605 -0.1605 0.2469 0.2469 0.3679 0.3679 0.5233 0.5233 4.1975 4.1975 5.4096 5.4096 6.4542 6.4542 7.6940 7.6940 k = 0.1410 0.1410-0.0000 ( 5637 PWs) bands (ev): -16.1161 -16.1161 -15.9758 -15.9758 -12.0953 -12.0953 -12.0209 -12.0209 -6.5705 -6.5705 -6.5191 -6.5191 -6.2536 -6.2536 -6.1863 -6.1863 -4.7826 -4.7826 -4.5197 -4.5197 -0.5849 -0.5849 -0.1933 -0.1933 -0.1200 -0.1200 0.2555 0.2555 0.3870 0.3870 0.5307 0.5307 4.1239 4.1239 5.3745 5.3745 6.4104 6.4104 7.6582 7.6582 k = 0.1282 0.1282-0.0000 ( 5631 PWs) bands (ev): -16.1192 -16.1192 -15.9739 -15.9739 -12.0936 -12.0936 -12.0161 -12.0161 -6.5773 -6.5773 -6.5346 -6.5346 -6.2472 -6.2472 -6.1906 -6.1906 -4.7877 -4.7877 -4.5157 -4.5157 -0.5700 -0.5700 -0.1974 -0.1974 -0.0824 -0.0824 0.2634 0.2634 0.4076 0.4076 0.5379 0.5379 4.0546 4.0546 5.3422 5.3422 6.3690 6.3690 7.6231 7.6231 k = 0.1154 0.1154-0.0000 ( 5623 PWs) bands (ev): -16.1221 -16.1221 -15.9720 -15.9720 -12.0921 -12.0921 -12.0116 -12.0116 -6.5836 -6.5836 -6.5489 -6.5489 -6.2413 -6.2413 -6.1946 -6.1946 -4.7923 -4.7923 -4.5120 -4.5120 -0.5574 -0.5574 -0.2001 -0.2001 -0.0489 -0.0489 0.2707 0.2707 0.4292 0.4292 0.5450 0.5450 3.9898 3.9898 5.3126 5.3126 6.3305 6.3305 7.5892 7.5892 k = 0.1026 0.1026-0.0000 ( 5625 PWs) bands (ev): -16.1248 -16.1248 -15.9703 -15.9703 -12.0907 -12.0907 -12.0076 -12.0076 -6.5894 -6.5894 -6.5619 -6.5619 -6.2359 -6.2359 -6.1981 -6.1981 -4.7966 -4.7966 -4.5086 -4.5086 -0.5470 -0.5470 -0.2014 -0.2014 -0.0196 -0.0196 0.2774 0.2774 0.4511 0.4511 0.5523 0.5523 3.9299 3.9299 5.2859 5.2859 6.2950 6.2950 7.5567 7.5567 k = 0.0897 0.0897-0.0000 ( 5633 PWs) bands (ev): -16.1271 -16.1271 -15.9688 -15.9688 -12.0895 -12.0895 -12.0039 -12.0039 -6.5946 -6.5946 -6.5735 -6.5735 -6.2311 -6.2311 -6.2012 -6.2012 -4.8004 -4.8004 -4.5056 -4.5056 -0.5387 -0.5387 -0.2015 -0.2015 0.0053 0.0053 0.2833 0.2833 0.4723 0.4723 0.5598 0.5598 3.8756 3.8756 5.2623 5.2623 6.2631 6.2631 7.5258 7.5258 k = 0.0769 0.0769-0.0000 ( 5629 PWs) bands (ev): -16.1292 -16.1292 -15.9675 -15.9675 -12.0885 -12.0885 -12.0006 -12.0006 -6.5992 -6.5992 -6.5837 -6.5837 -6.2269 -6.2269 -6.2038 -6.2038 -4.8037 -4.8037 -4.5030 -4.5030 -0.5322 -0.5322 -0.2006 -0.2006 0.0261 0.0261 0.2886 0.2886 0.4916 0.4916 0.5680 0.5680 3.8271 3.8271 5.2416 5.2416 6.2349 6.2349 7.4971 7.4971 k = 0.0641 0.0641-0.0000 ( 5629 PWs) bands (ev): -16.1310 -16.1310 -15.9664 -15.9664 -12.0875 -12.0875 -11.9979 -11.9979 -6.6032 -6.6032 -6.5924 -6.5924 -6.2235 -6.2235 -6.2058 -6.2058 -4.8065 -4.8065 -4.5007 -4.5007 -0.5273 -0.5273 -0.1992 -0.1992 0.0430 0.0430 0.2931 0.2931 0.5079 0.5079 0.5771 0.5771 3.7851 3.7851 5.2240 5.2240 6.2106 6.2106 7.4713 7.4713 k = 0.0513 0.0513-0.0000 ( 5625 PWs) bands (ev): -16.1324 -16.1324 -15.9654 -15.9654 -12.0868 -12.0868 -11.9955 -11.9955 -6.6065 -6.6065 -6.5996 -6.5996 -6.2210 -6.2210 -6.2072 -6.2072 -4.8089 -4.8089 -4.4988 -4.4988 -0.5238 -0.5238 -0.1975 -0.1975 0.0564 0.0564 0.2969 0.2969 0.5204 0.5204 0.5869 0.5869 3.7499 3.7499 5.2096 5.2096 6.1905 6.1905 7.4490 7.4490 k = 0.0385 0.0385-0.0000 ( 5621 PWs) bands (ev): -16.1336 -16.1336 -15.9647 -15.9647 -12.0862 -12.0862 -11.9937 -11.9937 -6.6091 -6.6091 -6.6052 -6.6052 -6.2193 -6.2193 -6.2080 -6.2080 -4.8107 -4.8107 -4.4974 -4.4974 -0.5213 -0.5213 -0.1958 -0.1958 0.0665 0.0665 0.2998 0.2998 0.5291 0.5291 0.5964 0.5964 3.7221 3.7221 5.1983 5.1983 6.1747 6.1747 7.4308 7.4308 k = 0.0256 0.0256-0.0000 ( 5609 PWs) bands (ev): -16.1344 -16.1344 -15.9642 -15.9642 -12.0858 -12.0858 -11.9924 -11.9924 -6.6109 -6.6109 -6.6092 -6.6092 -6.2185 -6.2185 -6.2081 -6.2081 -4.8120 -4.8120 -4.4963 -4.4963 -0.5197 -0.5197 -0.1945 -0.1945 0.0735 0.0735 0.3019 0.3019 0.5347 0.5347 0.6043 0.6043 3.7019 3.7019 5.1902 5.1902 6.1633 6.1633 7.4174 7.4174 k = 0.0128 0.0128-0.0000 ( 5607 PWs) bands (ev): -16.1349 -16.1349 -15.9638 -15.9638 -12.0855 -12.0855 -11.9916 -11.9916 -6.6121 -6.6121 -6.6116 -6.6116 -6.2181 -6.2181 -6.2080 -6.2080 -4.8128 -4.8128 -4.4957 -4.4957 -0.5187 -0.5187 -0.1936 -0.1936 0.0776 0.0776 0.3032 0.3032 0.5378 0.5378 0.6096 0.6096 3.6897 3.6897 5.1854 5.1854 6.1565 6.1565 7.4092 7.4092 k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -16.1351 -16.1351 -15.9637 -15.9637 -12.0855 -12.0855 -11.9914 -11.9914 -6.6125 -6.6125 -6.6123 -6.6123 -6.2181 -6.2181 -6.2080 -6.2080 -4.8131 -4.8131 -4.4954 -4.4954 -0.5185 -0.5185 -0.1932 -0.1932 0.0790 0.0790 0.3036 0.3036 0.5388 0.5388 0.6115 0.6115 3.6856 3.6856 5.1838 5.1838 6.1542 6.1542 7.4065 7.4065 k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -16.1351 -16.1351 -15.9637 -15.9637 -12.0855 -12.0855 -11.9914 -11.9914 -6.6125 -6.6125 -6.6123 -6.6123 -6.2181 -6.2181 -6.2080 -6.2080 -4.8131 -4.8131 -4.4954 -4.4954 -0.5185 -0.5185 -0.1932 -0.1932 0.0790 0.0790 0.3036 0.3036 0.5388 0.5388 0.6115 0.6115 3.6856 3.6856 5.1838 5.1838 6.1542 6.1542 7.4065 7.4065 k = 0.0000 0.0000 0.0180 ( 5597 PWs) bands (ev): -16.1350 -16.1350 -15.9637 -15.9637 -12.0855 -12.0855 -11.9912 -11.9912 -6.6123 -6.6123 -6.6121 -6.6121 -6.2179 -6.2179 -6.2079 -6.2079 -4.8134 -4.8134 -4.4960 -4.4960 -0.5192 -0.5192 -0.1939 -0.1939 0.0765 0.0765 0.3009 0.3009 0.5364 0.5364 0.6112 0.6112 3.6912 3.6912 5.1886 5.1886 6.1564 6.1564 7.4079 7.4079 k = 0.0000 0.0000 0.0361 ( 5601 PWs) bands (ev): -16.1346 -16.1346 -15.9635 -15.9635 -12.0856 -12.0856 -11.9906 -11.9906 -6.6116 -6.6116 -6.6113 -6.6113 -6.2176 -6.2176 -6.2075 -6.2075 -4.8145 -4.8145 -4.4977 -4.4977 -0.5214 -0.5214 -0.1957 -0.1957 0.0689 0.0689 0.2928 0.2928 0.5291 0.5291 0.6106 0.6106 3.7078 3.7078 5.2029 5.2029 6.1630 6.1630 7.4121 7.4121 k = 0.0000 0.0000 0.0541 ( 5605 PWs) bands (ev): -16.1339 -16.1339 -15.9632 -15.9632 -12.0858 -12.0858 -11.9896 -11.9896 -6.6103 -6.6103 -6.6100 -6.6100 -6.2170 -6.2170 -6.2070 -6.2070 -4.8162 -4.8162 -4.5005 -4.5005 -0.5251 -0.5251 -0.1988 -0.1988 0.0559 0.0559 0.2798 0.2798 0.5173 0.5173 0.6095 0.6095 3.7352 3.7352 5.2266 5.2266 6.1739 6.1739 7.4192 7.4192 k = 0.0000 0.0000 0.0721 ( 5613 PWs) bands (ev): -16.1331 -16.1331 -15.9628 -15.9628 -12.0861 -12.0861 -11.9882 -11.9882 -6.6086 -6.6086 -6.6083 -6.6083 -6.2162 -6.2162 -6.2062 -6.2062 -4.8185 -4.8185 -4.5044 -4.5044 -0.5302 -0.5302 -0.2031 -0.2031 0.0369 0.0369 0.2626 0.2626 0.5016 0.5016 0.6080 0.6080 3.7728 3.7728 5.2594 5.2594 6.1892 6.1892 7.4292 7.4292 k = 0.0000 0.0000 0.0902 ( 5605 PWs) bands (ev): -16.1319 -16.1319 -15.9623 -15.9623 -12.0864 -12.0864 -11.9864 -11.9864 -6.6064 -6.6064 -6.6060 -6.6060 -6.2151 -6.2151 -6.2051 -6.2051 -4.8215 -4.8215 -4.5094 -4.5094 -0.5368 -0.5368 -0.2086 -0.2086 0.0117 0.0117 0.2419 0.2419 0.4828 0.4828 0.6060 0.6060 3.8201 3.8201 5.3008 5.3008 6.2088 6.2088 7.4420 7.4420 k = 0.0000 0.0000 0.1082 ( 5613 PWs) bands (ev): -16.1306 -16.1306 -15.9617 -15.9617 -12.0868 -12.0868 -11.9843 -11.9843 -6.6038 -6.6038 -6.6033 -6.6033 -6.2139 -6.2139 -6.2039 -6.2039 -4.8251 -4.8251 -4.5154 -4.5154 -0.5449 -0.5449 -0.2152 -0.2152 -0.0201 -0.0201 0.2182 0.2182 0.4617 0.4617 0.6037 0.6037 3.8762 3.8762 5.3505 5.3505 6.2327 6.2327 7.4576 7.4576 k = 0.0000 0.0000 0.1262 ( 5617 PWs) bands (ev): -16.1290 -16.1290 -15.9610 -15.9610 -12.0873 -12.0873 -11.9818 -11.9818 -6.6007 -6.6007 -6.6001 -6.6001 -6.2124 -6.2124 -6.2025 -6.2025 -4.8293 -4.8293 -4.5224 -4.5224 -0.5543 -0.5543 -0.2230 -0.2230 -0.0585 -0.0585 0.1918 0.1918 0.4393 0.4393 0.6009 0.6009 3.9403 3.9403 5.4079 5.4079 6.2607 6.2607 7.4760 7.4760 k = 0.0000 0.0000 0.1443 ( 5625 PWs) bands (ev): -16.1272 -16.1272 -15.9602 -15.9602 -12.0879 -12.0879 -11.9790 -11.9790 -6.5972 -6.5972 -6.5964 -6.5964 -6.2107 -6.2107 -6.2008 -6.2008 -4.8340 -4.8340 -4.5303 -4.5303 -0.5653 -0.5653 -0.2318 -0.2318 -0.1031 -0.1031 0.1625 0.1625 0.4168 0.4168 0.5978 0.5978 4.0117 4.0117 5.4724 5.4724 6.2928 6.2928 7.4973 7.4973 k = 0.0000 0.0000 0.1623 ( 5617 PWs) bands (ev): -16.1251 -16.1251 -15.9593 -15.9593 -12.0884 -12.0884 -11.9758 -11.9758 -6.5933 -6.5933 -6.5923 -6.5923 -6.2088 -6.2088 -6.1990 -6.1990 -4.8392 -4.8392 -4.5391 -4.5391 -0.5776 -0.5776 -0.2416 -0.2416 -0.1530 -0.1530 0.1301 0.1301 0.3950 0.3950 0.5943 0.5943 4.0894 4.0894 5.5433 5.5433 6.3290 6.3290 7.5215 7.5215 k = 0.0000 0.0000 0.1803 ( 5617 PWs) bands (ev): -16.1229 -16.1229 -15.9583 -15.9583 -12.0891 -12.0891 -11.9724 -11.9724 -6.5889 -6.5889 -6.5879 -6.5879 -6.2067 -6.2067 -6.1970 -6.1970 -4.8448 -4.8448 -4.5487 -4.5487 -0.5915 -0.5915 -0.2523 -0.2523 -0.2074 -0.2074 0.0945 0.0945 0.3745 0.3745 0.5905 0.5905 4.1729 4.1729 5.6201 5.6201 6.3690 6.3690 7.5484 7.5484 k = 0.0000 0.0000 0.1984 ( 5609 PWs) bands (ev): -16.1205 -16.1205 -15.9573 -15.9573 -12.0898 -12.0898 -11.9687 -11.9687 -6.5842 -6.5842 -6.5830 -6.5830 -6.2045 -6.2045 -6.1949 -6.1949 -4.8509 -4.8509 -4.5591 -4.5591 -0.6069 -0.6069 -0.2654 -0.2654 -0.2639 -0.2639 0.0558 0.0558 0.3558 0.3558 0.5863 0.5863 4.2612 4.2612 5.7021 5.7021 6.4129 6.4129 7.5783 7.5783 k = 0.0000 0.0000 0.2164 ( 5633 PWs) bands (ev): -16.1180 -16.1180 -15.9562 -15.9562 -12.0905 -12.0905 -11.9648 -11.9648 -6.5792 -6.5792 -6.5778 -6.5778 -6.2021 -6.2021 -6.1926 -6.1926 -4.8573 -4.8573 -4.5701 -4.5701 -0.6239 -0.6239 -0.3260 -0.3260 -0.2763 -0.2763 0.0142 0.0142 0.3389 0.3389 0.5819 0.5819 4.3538 4.3538 5.7885 5.7885 6.4605 6.4605 7.6109 7.6109 k = 0.0000 0.0000 0.2344 ( 5621 PWs) bands (ev): -16.1152 -16.1152 -15.9549 -15.9549 -12.0912 -12.0912 -11.9606 -11.9606 -6.5739 -6.5739 -6.5723 -6.5723 -6.1996 -6.1996 -6.1902 -6.1902 -4.8640 -4.8640 -4.5817 -4.5817 -0.6428 -0.6428 -0.3880 -0.3880 -0.2895 -0.2895 -0.0298 -0.0298 0.3236 0.3236 0.5771 0.5771 4.4500 4.4500 5.8787 5.8787 6.5116 6.5116 7.6464 7.6464 k = 0.0000 0.0000 0.2525 ( 5629 PWs) bands (ev): -16.1124 -16.1124 -15.9537 -15.9537 -12.0920 -12.0920 -11.9562 -11.9562 -6.5683 -6.5683 -6.5665 -6.5665 -6.1970 -6.1970 -6.1876 -6.1876 -4.8709 -4.8709 -4.5938 -4.5938 -0.6638 -0.6638 -0.4506 -0.4506 -0.3032 -0.3032 -0.0755 -0.0755 0.3099 0.3099 0.5721 0.5721 4.5493 4.5493 5.9720 5.9720 6.5661 6.5661 7.6847 7.6847 k = 0.0000 0.0000 0.2705 ( 5633 PWs) bands (ev): -16.1094 -16.1094 -15.9524 -15.9524 -12.0928 -12.0928 -11.9517 -11.9517 -6.5624 -6.5624 -6.5604 -6.5604 -6.1943 -6.1943 -6.1850 -6.1850 -4.8780 -4.8780 -4.6064 -4.6064 -0.6877 -0.6877 -0.5123 -0.5123 -0.3176 -0.3176 -0.1223 -0.1223 0.2974 0.2974 0.5669 0.5669 4.6511 4.6511 6.0678 6.0678 6.6239 6.6239 7.7259 7.7259 k = 0.0000 0.0000 0.2885 ( 5629 PWs) bands (ev): -16.1064 -16.1064 -15.9510 -15.9510 -12.0937 -12.0937 -11.9471 -11.9471 -6.5564 -6.5564 -6.5541 -6.5541 -6.1915 -6.1915 -6.1823 -6.1823 -4.8852 -4.8852 -4.6192 -4.6192 -0.7155 -0.7155 -0.5713 -0.5713 -0.3323 -0.3323 -0.1696 -0.1696 0.2860 0.2860 0.5616 0.5616 4.7551 4.7551 6.1653 6.1653 6.6847 6.6847 7.7146 7.7148 k = 0.0000 0.0000 0.3066 ( 5630 PWs) bands (ev): -16.1032 -16.1032 -15.9497 -15.9497 -12.0945 -12.0945 -11.9423 -11.9423 -6.5501 -6.5501 -6.5477 -6.5477 -6.1886 -6.1886 -6.1795 -6.1795 -4.8925 -4.8925 -4.6324 -4.6324 -0.7493 -0.7493 -0.6254 -0.6254 -0.3475 -0.3475 -0.2168 -0.2168 0.2754 0.2754 0.5560 0.5560 4.8607 4.8607 6.2639 6.2639 6.7486 6.7486 7.7020 7.7020 k = 0.0000 0.0000 0.3246 ( 5630 PWs) bands (ev): -16.1000 -16.1000 -15.9483 -15.9483 -12.0954 -12.0954 -11.9374 -11.9374 -6.5438 -6.5438 -6.5410 -6.5410 -6.1857 -6.1857 -6.1767 -6.1767 -4.8998 -4.8998 -4.6457 -4.6457 -0.7908 -0.7908 -0.6721 -0.6721 -0.3629 -0.3629 -0.2634 -0.2634 0.2656 0.2656 0.5504 0.5504 4.9676 4.9676 6.3628 6.3628 6.8151 6.8151 7.6896 7.6897 k = 0.0000 0.0000 0.3426 ( 5618 PWs) bands (ev): -16.0968 -16.0968 -15.9468 -15.9468 -12.0963 -12.0963 -11.9325 -11.9325 -6.5373 -6.5373 -6.5343 -6.5343 -6.1828 -6.1828 -6.1739 -6.1739 -4.9070 -4.9070 -4.6590 -4.6590 -0.8398 -0.8398 -0.7114 -0.7114 -0.3784 -0.3784 -0.3087 -0.3087 0.2563 0.2563 0.5447 0.5447 5.0756 5.0756 6.4614 6.4614 6.8841 6.8841 7.6778 7.6779 k = 0.0000 0.0000 0.3607 ( 5614 PWs) bands (ev): -16.0935 -16.0935 -15.9454 -15.9454 -12.0972 -12.0972 -11.9276 -11.9276 -6.5307 -6.5307 -6.5275 -6.5275 -6.1799 -6.1799 -6.1710 -6.1710 -4.9141 -4.9141 -4.6724 -4.6724 -0.8936 -0.8936 -0.7454 -0.7454 -0.3941 -0.3941 -0.3525 -0.3525 0.2475 0.2475 0.5389 0.5389 5.1842 5.1842 6.5590 6.5590 6.9555 6.9555 7.6666 7.6666 k = 0.0000 0.0000 0.3787 ( 5638 PWs) bands (ev): -16.0903 -16.0903 -15.9440 -15.9440 -12.0981 -12.0981 -11.9227 -11.9227 -6.5242 -6.5242 -6.5207 -6.5207 -6.1770 -6.1770 -6.1682 -6.1682 -4.9212 -4.9212 -4.6857 -4.6857 -0.9495 -0.9495 -0.7765 -0.7765 -0.4097 -0.4097 -0.3943 -0.3943 0.2392 0.2392 0.5332 0.5332 5.2931 5.2931 6.6547 6.6547 7.0288 7.0288 7.6560 7.6560 k = 0.0000 0.0000 0.3967 ( 5634 PWs) bands (ev): -16.0870 -16.0870 -15.9426 -15.9426 -12.0990 -12.0990 -11.9179 -11.9179 -6.5177 -6.5177 -6.5140 -6.5140 -6.1741 -6.1741 -6.1654 -6.1654 -4.9280 -4.9280 -4.6988 -4.6988 -1.0056 -1.0056 -0.8063 -0.8063 -0.4339 -0.4339 -0.4251 -0.4251 0.2312 0.2312 0.5274 0.5274 5.4023 5.4023 6.7479 6.7479 7.1040 7.1040 7.6460 7.6461 k = 0.0000 0.0000 0.4147 ( 5634 PWs) bands (ev): -16.0838 -16.0838 -15.9412 -15.9412 -12.0998 -12.0998 -11.9131 -11.9131 -6.5112 -6.5112 -6.5073 -6.5073 -6.1713 -6.1713 -6.1627 -6.1627 -4.9346 -4.9346 -4.7116 -4.7116 -1.0607 -1.0607 -0.8354 -0.8354 -0.4710 -0.4710 -0.4404 -0.4404 0.2237 0.2237 0.5218 0.5218 5.5112 5.5112 6.8378 6.8378 7.1805 7.1805 7.6368 7.6368 k = 0.0000 0.0000 0.4328 ( 5622 PWs) bands (ev): -16.0807 -16.0807 -15.9398 -15.9398 -12.1007 -12.1007 -11.9084 -11.9084 -6.5049 -6.5049 -6.5007 -6.5007 -6.1685 -6.1685 -6.1600 -6.1600 -4.9410 -4.9410 -4.7241 -4.7241 -1.1140 -1.1140 -0.8642 -0.8642 -0.5055 -0.5055 -0.4553 -0.4553 0.2165 0.2165 0.5162 0.5162 5.6198 5.6198 6.9235 6.9235 7.2582 7.2582 7.6283 7.6284 k = 0.0000 0.0000 0.4508 ( 5618 PWs) bands (ev): -16.0777 -16.0777 -15.9385 -15.9385 -12.1015 -12.1015 -11.9039 -11.9039 -6.4987 -6.4987 -6.4942 -6.4942 -6.1659 -6.1659 -6.1574 -6.1574 -4.9471 -4.9471 -4.7361 -4.7361 -1.1653 -1.1653 -0.8927 -0.8927 -0.5373 -0.5373 -0.4697 -0.4697 0.2097 0.2097 0.5108 0.5108 5.7276 5.7276 7.0042 7.0042 7.3364 7.3364 7.6206 7.6206 k = 0.0000 0.0000 0.4688 ( 5634 PWs) bands (ev): -16.0748 -16.0748 -15.9373 -15.9373 -12.1024 -12.1024 -11.8995 -11.8995 -6.4927 -6.4927 -6.4880 -6.4880 -6.1633 -6.1633 -6.1550 -6.1550 -4.9529 -4.9529 -4.7477 -4.7477 -1.2140 -1.2140 -0.9207 -0.9207 -0.5665 -0.5665 -0.4836 -0.4836 0.2033 0.2033 0.5056 0.5056 5.8345 5.8345 7.0790 7.0790 7.4147 7.4147 7.6135 7.6137 k = 0.0000 0.0000 0.4869 ( 5642 PWs) bands (ev): -16.0720 -16.0720 -15.9360 -15.9360 -12.1032 -12.1032 -11.8953 -11.8953 -6.4870 -6.4870 -6.4821 -6.4821 -6.1609 -6.1609 -6.1526 -6.1526 -4.9583 -4.9583 -4.7587 -4.7587 -1.2599 -1.2599 -0.9480 -0.9480 -0.5931 -0.5931 -0.4969 -0.4969 0.1973 0.1973 0.5006 0.5006 5.9402 5.9402 7.1469 7.1469 7.4925 7.4925 7.6072 7.6072 k = 0.0000 0.0000 0.5049 ( 5642 PWs) bands (ev): -16.0694 -16.0694 -15.9349 -15.9349 -12.1039 -12.1039 -11.8913 -11.8913 -6.4816 -6.4816 -6.4764 -6.4764 -6.1586 -6.1586 -6.1504 -6.1504 -4.9633 -4.9633 -4.7691 -4.7691 -1.3028 -1.3028 -0.9743 -0.9743 -0.6171 -0.6171 -0.5095 -0.5095 0.1917 0.1917 0.4958 0.4958 6.0443 6.0443 7.2071 7.2071 7.5688 7.5688 7.6016 7.6016 k = 0.0000 0.0000 0.5229 ( 5650 PWs) bands (ev): -16.0669 -16.0669 -15.9338 -15.9338 -12.1046 -12.1046 -11.8876 -11.8876 -6.4764 -6.4764 -6.4710 -6.4710 -6.1565 -6.1565 -6.1484 -6.1484 -4.9680 -4.9680 -4.7788 -4.7788 -1.3424 -1.3424 -0.9995 -0.9995 -0.6386 -0.6386 -0.5213 -0.5213 0.1864 0.1864 0.4914 0.4914 6.1464 6.1464 7.2586 7.2586 7.5967 7.5967 7.5988 7.5988 k = 0.0000 0.0000 0.5410 ( 5630 PWs) bands (ev): -16.0646 -16.0646 -15.9328 -15.9328 -12.1053 -12.1053 -11.8842 -11.8842 -6.4717 -6.4717 -6.4661 -6.4661 -6.1545 -6.1545 -6.1464 -6.1464 -4.9722 -4.9722 -4.7877 -4.7877 -1.3788 -1.3788 -1.0231 -1.0231 -0.6578 -0.6578 -0.5323 -0.5323 0.1817 0.1817 0.4873 0.4873 6.2462 6.2462 7.3008 7.3008 7.5925 7.5925 7.5941 7.5941 k = 0.0000 0.0000 0.5590 ( 5630 PWs) bands (ev): -16.0625 -16.0625 -15.9319 -15.9319 -12.1059 -12.1059 -11.8810 -11.8810 -6.4673 -6.4673 -6.4615 -6.4615 -6.1527 -6.1527 -6.1447 -6.1447 -4.9760 -4.9760 -4.7958 -4.7958 -1.4116 -1.4116 -1.0449 -1.0449 -0.6748 -0.6748 -0.5423 -0.5423 0.1773 0.1773 0.4835 0.4835 6.3429 6.3429 7.3328 7.3328 7.5888 7.5888 7.5899 7.5899 k = 0.0000 0.0000 0.5770 ( 5622 PWs) bands (ev): -16.0606 -16.0606 -15.9311 -15.9311 -12.1064 -12.1064 -11.8782 -11.8782 -6.4634 -6.4634 -6.4574 -6.4574 -6.1511 -6.1511 -6.1431 -6.1431 -4.9794 -4.9794 -4.8031 -4.8031 -1.4408 -1.4408 -1.0646 -1.0646 -0.6896 -0.6896 -0.5512 -0.5512 0.1734 0.1734 0.4801 0.4801 6.4361 6.4361 7.3545 7.3545 7.5857 7.5857 7.5863 7.5863 k = 0.0000 0.0000 0.5951 ( 5622 PWs) bands (ev): -16.0589 -16.0589 -15.9304 -15.9304 -12.1069 -12.1069 -11.8757 -11.8757 -6.4599 -6.4599 -6.4538 -6.4538 -6.1497 -6.1497 -6.1418 -6.1418 -4.9824 -4.9824 -4.8095 -4.8095 -1.4664 -1.4664 -1.0822 -1.0822 -0.7023 -0.7023 -0.5591 -0.5591 0.1700 0.1700 0.4771 0.4771 6.5247 6.5247 7.3659 7.3659 7.5830 7.5830 7.5832 7.5832 k = 0.0000 0.0000 0.6131 ( 5622 PWs) bands (ev): -16.0575 -16.0575 -15.9298 -15.9298 -12.1073 -12.1073 -11.8735 -11.8735 -6.4569 -6.4569 -6.4506 -6.4506 -6.1485 -6.1485 -6.1406 -6.1406 -4.9849 -4.9849 -4.8150 -4.8150 -1.4881 -1.4881 -1.0974 -1.0974 -0.7130 -0.7130 -0.5659 -0.5659 0.1671 0.1671 0.4745 0.4745 6.6076 6.6076 7.3678 7.3678 7.5807 7.5807 7.5807 7.5807 k = 0.0000 0.0000 0.6311 ( 5622 PWs) bands (ev): -16.0563 -16.0563 -15.9293 -15.9293 -12.1077 -12.1077 -11.8718 -11.8718 -6.4544 -6.4544 -6.4480 -6.4480 -6.1475 -6.1475 -6.1396 -6.1396 -4.9869 -4.9869 -4.8195 -4.8195 -1.5060 -1.5060 -1.1099 -1.1099 -0.7217 -0.7217 -0.5715 -0.5715 0.1647 0.1647 0.4723 0.4723 6.6831 6.6831 7.3615 7.3615 7.5787 7.5787 7.5789 7.5789 k = 0.0000 0.0000 0.6492 ( 5642 PWs) bands (ev): -16.0554 -16.0554 -15.9289 -15.9289 -12.1079 -12.1079 -11.8704 -11.8704 -6.4524 -6.4524 -6.4460 -6.4460 -6.1468 -6.1468 -6.1389 -6.1389 -4.9885 -4.9885 -4.8231 -4.8231 -1.5200 -1.5200 -1.1199 -1.1199 -0.7284 -0.7284 -0.5759 -0.5759 0.1629 0.1629 0.4707 0.4707 6.7487 6.7487 7.3494 7.3494 7.5771 7.5771 7.5774 7.5774 k = 0.0000 0.0000 0.6672 ( 5654 PWs) bands (ev): -16.0547 -16.0547 -15.9286 -15.9286 -12.1081 -12.1081 -11.8694 -11.8694 -6.4511 -6.4511 -6.4445 -6.4445 -6.1462 -6.1462 -6.1384 -6.1384 -4.9897 -4.9897 -4.8257 -4.8257 -1.5300 -1.5300 -1.1270 -1.1270 -0.7332 -0.7332 -0.5791 -0.5791 0.1615 0.1615 0.4695 0.4695 6.8011 6.8011 7.3352 7.3352 7.5760 7.5760 7.5764 7.5764 k = 0.0000 0.0000 0.6852 ( 5650 PWs) bands (ev): -16.0543 -16.0543 -15.9284 -15.9284 -12.1083 -12.1083 -11.8688 -11.8688 -6.4502 -6.4502 -6.4436 -6.4436 -6.1459 -6.1459 -6.1380 -6.1380 -4.9904 -4.9904 -4.8272 -4.8272 -1.5360 -1.5360 -1.1313 -1.1313 -0.7360 -0.7360 -0.5810 -0.5810 0.1607 0.1607 0.4687 0.4687 6.8355 6.8355 7.3234 7.3234 7.5753 7.5753 7.5757 7.5757 k = 0.0000 0.0000 0.7033 ( 5650 PWs) bands (ev): -16.0542 -16.0542 -15.9283 -15.9283 -12.1083 -12.1083 -11.8686 -11.8686 -6.4499 -6.4499 -6.4434 -6.4434 -6.1458 -6.1458 -6.1379 -6.1379 -4.9906 -4.9906 -4.8277 -4.8277 -1.5380 -1.5380 -1.1328 -1.1328 -0.7370 -0.7370 -0.5817 -0.5817 0.1604 0.1604 0.4685 0.4685 6.8477 6.8477 7.3188 7.3188 7.5751 7.5751 7.5755 7.5755 k = 0.0000 0.0000 0.7033 ( 5650 PWs) bands (ev): -16.0542 -16.0542 -15.9283 -15.9283 -12.1083 -12.1083 -11.8686 -11.8686 -6.4499 -6.4499 -6.4434 -6.4434 -6.1458 -6.1458 -6.1379 -6.1379 -4.9906 -4.9906 -4.8277 -4.8277 -1.5380 -1.5380 -1.1328 -1.1328 -0.7370 -0.7370 -0.5817 -0.5817 0.1604 0.1604 0.4685 0.4685 6.8477 6.8477 7.3188 7.3188 7.5751 7.5751 7.5755 7.5755 k = 0.0000 0.0179 0.7033 ( 5646 PWs) bands (ev): -16.0541 -16.0541 -15.9284 -15.9284 -12.1081 -12.1081 -11.8687 -11.8687 -6.4498 -6.4498 -6.4433 -6.4433 -6.1462 -6.1462 -6.1383 -6.1383 -4.9908 -4.9908 -4.8282 -4.8282 -1.5365 -1.5365 -1.1319 -1.1319 -0.7359 -0.7359 -0.5805 -0.5805 0.1601 0.1601 0.4681 0.4681 6.8448 6.8448 7.3154 7.3154 7.5643 7.5643 7.5753 7.5753 k = 0.0000 0.0357 0.7033 ( 5646 PWs) bands (ev): -16.0538 -16.0538 -15.9287 -15.9287 -12.1075 -12.1075 -11.8693 -11.8693 -6.4497 -6.4497 -6.4430 -6.4430 -6.1475 -6.1475 -6.1396 -6.1396 -4.9912 -4.9912 -4.8298 -4.8298 -1.5320 -1.5320 -1.1295 -1.1295 -0.7328 -0.7328 -0.5768 -0.5768 0.1591 0.1591 0.4668 0.4668 6.8359 6.8359 7.3037 7.3037 7.5349 7.5349 7.5751 7.5751 k = 0.0000 0.0536 0.7033 ( 5650 PWs) bands (ev): -16.0532 -16.0532 -15.9292 -15.9292 -12.1065 -12.1065 -11.8701 -11.8701 -6.4495 -6.4495 -6.4424 -6.4424 -6.1499 -6.1499 -6.1414 -6.1414 -4.9919 -4.9919 -4.8324 -4.8324 -1.5246 -1.5246 -1.1254 -1.1254 -0.7276 -0.7276 -0.5708 -0.5708 0.1573 0.1573 0.4648 0.4648 6.8211 6.8211 7.2792 7.2792 7.4972 7.4972 7.5749 7.5749 k = 0.0000 0.0714 0.7033 ( 5650 PWs) bands (ev): -16.0525 -16.0525 -15.9298 -15.9298 -12.1051 -12.1051 -11.8713 -11.8713 -6.4494 -6.4494 -6.4413 -6.4413 -6.1534 -6.1534 -6.1438 -6.1438 -4.9929 -4.9929 -4.8361 -4.8361 -1.5143 -1.5143 -1.1198 -1.1198 -0.7204 -0.7204 -0.5623 -0.5623 0.1547 0.1547 0.4620 0.4620 6.8001 6.8001 7.2357 7.2357 7.4635 7.4635 7.5746 7.5746 k = 0.0000 0.0893 0.7033 ( 5654 PWs) bands (ev): -16.0516 -16.0516 -15.9306 -15.9306 -12.1033 -12.1033 -11.8729 -11.8729 -6.4496 -6.4496 -6.4396 -6.4396 -6.1582 -6.1582 -6.1465 -6.1465 -4.9942 -4.9942 -4.8406 -4.8406 -1.5012 -1.5012 -1.1127 -1.1127 -0.7115 -0.7115 -0.5512 -0.5512 0.1511 0.1511 0.4585 0.4585 6.7730 6.7730 7.1713 7.1713 7.4406 7.4406 7.5743 7.5743 k = 0.0000 0.1071 0.7033 ( 5654 PWs) bands (ev): -16.0505 -16.0505 -15.9317 -15.9317 -12.1011 -12.1011 -11.8747 -11.8747 -6.4500 -6.4500 -6.4374 -6.4374 -6.1642 -6.1642 -6.1495 -6.1495 -4.9957 -4.9957 -4.8461 -4.8461 -1.4855 -1.4855 -1.1042 -1.1042 -0.7009 -0.7009 -0.5376 -0.5376 0.1466 0.1466 0.4544 0.4544 6.7397 6.7397 7.0910 7.0910 7.4275 7.4275 7.5741 7.5741 k = 0.0000 0.1250 0.7033 ( 5652 PWs) bands (ev): -16.0491 -16.0491 -15.9328 -15.9328 -12.0986 -12.0986 -11.8769 -11.8769 -6.4505 -6.4505 -6.4346 -6.4346 -6.1712 -6.1712 -6.1529 -6.1529 -4.9974 -4.9974 -4.8523 -4.8523 -1.4672 -1.4672 -1.0945 -1.0945 -0.6889 -0.6889 -0.5214 -0.5214 0.1408 0.1408 0.4498 0.4498 6.7004 6.7004 7.0010 7.0010 7.4208 7.4208 7.5739 7.5739 k = 0.0000 0.1429 0.7033 ( 5648 PWs) bands (ev): -16.0476 -16.0476 -15.9342 -15.9342 -12.0956 -12.0956 -11.8795 -11.8795 -6.4511 -6.4511 -6.4314 -6.4314 -6.1793 -6.1793 -6.1566 -6.1566 -4.9993 -4.9993 -4.8593 -4.8593 -1.4467 -1.4467 -1.0836 -1.0836 -0.6756 -0.6756 -0.5025 -0.5025 0.1338 0.1338 0.4447 0.4447 6.6552 6.6552 6.9059 6.9059 7.4177 7.4177 7.5739 7.5739 k = 0.0000 0.1607 0.7033 ( 5638 PWs) bands (ev): -16.0459 -16.0459 -15.9357 -15.9357 -12.0924 -12.0924 -11.8823 -11.8823 -6.4516 -6.4516 -6.4276 -6.4276 -6.1882 -6.1882 -6.1608 -6.1608 -5.0014 -5.0014 -4.8669 -4.8669 -1.4239 -1.4239 -1.0718 -1.0718 -0.6611 -0.6611 -0.4811 -0.4811 0.1254 0.1254 0.4392 0.4392 6.6046 6.6046 6.8086 6.8086 7.4170 7.4170 7.5741 7.5741 k = 0.0000 0.1786 0.7033 ( 5628 PWs) bands (ev): -16.0440 -16.0440 -15.9374 -15.9374 -12.0887 -12.0887 -11.8855 -11.8855 -6.4521 -6.4521 -6.4234 -6.4234 -6.1979 -6.1979 -6.1653 -6.1653 -5.0036 -5.0036 -4.8751 -4.8751 -1.3993 -1.3993 -1.0592 -1.0592 -0.6457 -0.6457 -0.4572 -0.4572 0.1155 0.1155 0.4333 0.4333 6.5492 6.5492 6.7110 6.7110 7.4179 7.4179 7.5746 7.5746 k = 0.0000 0.1964 0.7033 ( 5624 PWs) bands (ev): -16.0420 -16.0420 -15.9393 -15.9393 -12.0848 -12.0848 -11.8890 -11.8890 -6.4525 -6.4525 -6.4189 -6.4189 -6.2083 -6.2083 -6.1702 -6.1702 -5.0059 -5.0059 -4.8837 -4.8837 -1.3730 -1.3730 -1.0460 -1.0460 -0.6294 -0.6294 -0.4309 -0.4309 0.1040 0.1040 0.4269 0.4269 6.4899 6.4899 6.6145 6.6145 7.4201 7.4201 7.5755 7.5755 k = 0.0000 0.2143 0.7033 ( 5624 PWs) bands (ev): -16.0398 -16.0398 -15.9413 -15.9413 -12.0805 -12.0805 -11.8927 -11.8927 -6.4528 -6.4528 -6.4139 -6.4139 -6.2193 -6.2193 -6.1755 -6.1755 -5.0082 -5.0082 -4.8926 -4.8926 -1.3452 -1.3452 -1.0323 -1.0323 -0.6124 -0.6124 -0.4024 -0.4024 0.0910 0.0910 0.4202 0.4202 6.4274 6.4274 6.5201 6.5201 7.4232 7.4232 7.5768 7.5768 k = 0.0000 0.2321 0.7033 ( 5624 PWs) bands (ev): -16.0374 -16.0374 -15.9435 -15.9435 -12.0759 -12.0759 -11.8968 -11.8968 -6.4528 -6.4528 -6.4085 -6.4085 -6.2307 -6.2307 -6.1812 -6.1812 -5.0106 -5.0106 -4.9018 -4.9018 -1.3163 -1.3163 -1.0184 -1.0184 -0.5946 -0.5946 -0.3719 -0.3719 0.0763 0.0763 0.4129 0.4129 6.3626 6.3626 6.4286 6.4286 7.4271 7.4271 7.5785 7.5785 k = 0.0000 0.2500 0.7033 ( 5616 PWs) bands (ev): -16.0349 -16.0349 -15.9458 -15.9458 -12.0710 -12.0710 -11.9011 -11.9011 -6.4525 -6.4525 -6.4028 -6.4028 -6.2425 -6.2425 -6.1872 -6.1872 -5.0128 -5.0128 -4.9112 -4.9112 -1.2864 -1.2864 -1.0045 -1.0045 -0.5762 -0.5762 -0.3396 -0.3396 0.0601 0.0601 0.4050 0.4050 6.2965 6.2965 6.3410 6.3410 7.4319 7.4319 7.5808 7.5808 k = 0.0000 0.2679 0.7033 ( 5636 PWs) bands (ev): -16.0322 -16.0322 -15.9483 -15.9483 -12.0659 -12.0659 -11.9058 -11.9058 -6.4520 -6.4520 -6.3967 -6.3967 -6.2545 -6.2545 -6.1936 -6.1936 -5.0151 -5.0151 -4.9206 -4.9206 -1.2560 -1.2560 -0.9908 -0.9908 -0.5571 -0.5571 -0.3057 -0.3057 0.0425 0.0425 0.3963 0.3963 6.2295 6.2295 6.2580 6.2580 7.4374 7.4374 7.5836 7.5836 k = 0.0000 0.2857 0.7033 ( 5632 PWs) bands (ev): -16.0294 -16.0294 -15.9509 -15.9509 -12.0605 -12.0605 -11.9106 -11.9106 -6.4510 -6.4510 -6.3903 -6.3903 -6.2668 -6.2668 -6.2002 -6.2002 -5.0171 -5.0171 -4.9300 -4.9300 -1.2253 -1.2253 -0.9776 -0.9776 -0.5375 -0.5375 -0.2706 -0.2706 0.0235 0.0235 0.3867 0.3867 6.1617 6.1617 6.1812 6.1812 7.4436 7.4436 7.5870 7.5870 k = 0.0000 0.3036 0.7033 ( 5628 PWs) bands (ev): -16.0265 -16.0265 -15.9536 -15.9536 -12.0549 -12.0549 -11.9157 -11.9157 -6.4497 -6.4497 -6.3836 -6.3836 -6.2791 -6.2791 -6.2072 -6.2072 -5.0190 -5.0190 -4.9392 -4.9392 -1.1946 -1.1946 -0.9651 -0.9651 -0.5173 -0.5173 -0.2345 -0.2345 0.0033 0.0033 0.3761 0.3761 6.0933 6.0933 6.1117 6.1117 7.4506 7.4506 7.5911 7.5911 k = 0.0000 0.3214 0.7033 ( 5626 PWs) bands (ev): -16.0234 -16.0234 -15.9564 -15.9564 -12.0491 -12.0491 -11.9211 -11.9211 -6.4478 -6.4478 -6.3766 -6.3766 -6.2914 -6.2914 -6.2144 -6.2144 -5.0206 -5.0206 -4.9482 -4.9482 -1.1642 -1.1642 -0.9535 -0.9535 -0.4966 -0.4966 -0.1977 -0.1977 -0.0181 -0.0181 0.3642 0.3642 6.0267 6.0267 6.0483 6.0483 7.4583 7.4583 7.5956 7.5956 k = 0.0000 0.3393 0.7033 ( 5626 PWs) bands (ev): -16.0203 -16.0203 -15.9594 -15.9594 -12.0430 -12.0430 -11.9267 -11.9267 -6.4455 -6.4455 -6.3693 -6.3693 -6.3036 -6.3036 -6.2219 -6.2219 -5.0219 -5.0219 -4.9569 -4.9569 -1.1345 -1.1345 -0.9431 -0.9431 -0.4754 -0.4754 -0.1605 -0.1605 -0.0403 -0.0403 0.3509 0.3509 5.9645 5.9645 5.9894 5.9894 7.4666 7.4666 7.6006 7.6006 k = 0.0000 0.3571 0.7033 ( 5618 PWs) bands (ev): -16.0171 -16.0171 -15.9624 -15.9624 -12.0368 -12.0368 -11.9324 -11.9324 -6.4426 -6.4426 -6.3618 -6.3618 -6.3156 -6.3156 -6.2296 -6.2296 -5.0228 -5.0228 -4.9652 -4.9652 -1.1057 -1.1057 -0.9342 -0.9342 -0.4536 -0.4536 -0.1234 -0.1234 -0.0631 -0.0631 0.3362 0.3362 5.9079 5.9079 5.9349 5.9349 7.4757 7.4757 7.6054 7.6054 k = 0.0000 0.3750 0.7033 ( 5616 PWs) bands (ev): -16.0138 -16.0138 -15.9656 -15.9656 -12.0305 -12.0305 -11.9384 -11.9384 -6.4392 -6.4392 -6.3541 -6.3541 -6.3273 -6.3273 -6.2375 -6.2375 -5.0234 -5.0234 -4.9731 -4.9731 -1.0781 -1.0781 -0.9270 -0.9270 -0.4314 -0.4314 -0.0932 -0.0932 -0.0798 -0.0798 0.3198 0.3198 5.8576 5.8576 5.8850 5.8850 7.4853 7.4853 7.6092 7.6092 k = 0.0000 0.3929 0.7033 ( 5618 PWs) bands (ev): -16.0104 -16.0104 -15.9688 -15.9688 -12.0240 -12.0240 -11.9445 -11.9445 -6.4352 -6.4352 -6.3463 -6.3463 -6.3387 -6.3387 -6.2455 -6.2455 -5.0235 -5.0235 -4.9805 -4.9805 -1.0521 -1.0521 -0.9217 -0.9217 -0.4087 -0.4087 -0.1129 -0.1129 -0.0476 -0.0476 0.3017 0.3017 5.8138 5.8138 5.8403 5.8403 7.4955 7.4955 7.6102 7.6102 k = 0.0000 0.4107 0.7033 ( 5626 PWs) bands (ev): -16.0070 -16.0070 -15.9721 -15.9721 -12.0174 -12.0174 -11.9508 -11.9508 -6.4305 -6.4305 -6.3499 -6.3499 -6.3381 -6.3381 -6.2537 -6.2537 -5.0232 -5.0232 -4.9874 -4.9874 -1.0278 -1.0278 -0.9186 -0.9186 -0.3855 -0.3855 -0.1375 -0.1375 -0.0114 -0.0114 0.2818 0.2818 5.7769 5.7769 5.8011 5.8011 7.5062 7.5062 7.6075 7.6075 k = 0.0000 0.4286 0.7033 ( 5626 PWs) bands (ev): -16.0035 -16.0035 -15.9755 -15.9755 -12.0108 -12.0108 -11.9572 -11.9572 -6.4253 -6.4253 -6.3605 -6.3605 -6.3299 -6.3299 -6.2621 -6.2621 -5.0223 -5.0223 -4.9937 -4.9937 -1.0055 -1.0055 -0.9177 -0.9177 -0.3619 -0.3619 -0.1625 -0.1625 0.0242 0.0242 0.2601 0.2601 5.7471 5.7471 5.7678 5.7678 7.5173 7.5173 7.6016 7.6016 k = 0.0000 0.4464 0.7033 ( 5620 PWs) bands (ev): -16.0000 -16.0000 -15.9789 -15.9789 -12.0041 -12.0041 -11.9637 -11.9637 -6.4194 -6.4194 -6.3707 -6.3707 -6.3216 -6.3216 -6.2705 -6.2705 -5.0208 -5.0208 -4.9995 -4.9995 -0.9855 -0.9855 -0.9194 -0.9194 -0.3379 -0.3379 -0.1878 -0.1878 0.0588 0.0588 0.2365 0.2365 5.7245 5.7245 5.7408 5.7408 7.5287 7.5287 7.5936 7.5936 k = 0.0000 0.4643 0.7033 ( 5624 PWs) bands (ev): -15.9965 -15.9965 -15.9824 -15.9824 -11.9973 -11.9973 -11.9703 -11.9703 -6.4128 -6.4128 -6.3803 -6.3803 -6.3131 -6.3131 -6.2790 -6.2790 -5.0188 -5.0188 -5.0046 -5.0046 -0.9679 -0.9679 -0.9237 -0.9237 -0.3135 -0.3135 -0.2132 -0.2132 0.0922 0.0922 0.2111 0.2111 5.7091 5.7091 5.7204 5.7204 7.5403 7.5403 7.5842 7.5842 k = 0.0000 0.4821 0.7033 ( 5624 PWs) bands (ev): -15.9929 -15.9929 -15.9859 -15.9859 -11.9905 -11.9905 -11.9770 -11.9770 -6.4056 -6.4056 -6.3893 -6.3893 -6.3046 -6.3046 -6.2876 -6.2876 -5.0162 -5.0162 -5.0091 -5.0091 -0.9528 -0.9528 -0.9307 -0.9307 -0.2887 -0.2887 -0.2385 -0.2385 0.1243 0.1243 0.1839 0.1839 5.7011 5.7011 5.7069 5.7069 7.5518 7.5518 7.5740 7.5740 k = 0.0000 0.5000 0.7033 ( 5620 PWs) bands (ev): -15.9894 -15.9894 -15.9894 -15.9894 -11.9838 -11.9838 -11.9838 -11.9838 -6.3978 -6.3978 -6.3978 -6.3978 -6.2961 -6.2961 -6.2961 -6.2961 -5.0130 -5.0130 -5.0130 -5.0130 -0.9404 -0.9404 -0.9404 -0.9404 -0.2637 -0.2637 -0.2637 -0.2637 0.1549 0.1549 0.1549 0.1549 5.7004 5.7004 5.7004 5.7004 7.5631 7.5631 7.5631 7.5631 k = 0.0000 0.5000 0.7033 ( 5620 PWs) bands (ev): -15.9894 -15.9894 -15.9894 -15.9894 -11.9838 -11.9838 -11.9838 -11.9838 -6.3978 -6.3978 -6.3978 -6.3978 -6.2961 -6.2961 -6.2961 -6.2961 -5.0130 -5.0130 -5.0130 -5.0130 -0.9404 -0.9404 -0.9404 -0.9404 -0.2637 -0.2637 -0.2637 -0.2637 0.1549 0.1549 0.1549 0.1549 5.7004 5.7004 5.7004 5.7004 7.5631 7.5631 7.5631 7.5631 k = 0.0179 0.5000 0.7033 ( 5624 PWs) bands (ev): -15.9894 -15.9894 -15.9894 -15.9894 -11.9837 -11.9837 -11.9837 -11.9837 -6.4017 -6.4017 -6.4011 -6.4011 -6.2929 -6.2929 -6.2924 -6.2924 -5.0135 -5.0135 -5.0133 -5.0133 -0.9405 -0.9405 -0.9383 -0.9383 -0.2651 -0.2651 -0.2615 -0.2615 0.1551 0.1551 0.1567 0.1567 5.6983 5.6983 5.6988 5.6988 7.5318 7.5318 7.5567 7.5567 k = 0.0357 0.5000 0.7033 ( 5628 PWs) bands (ev): -15.9894 -15.9894 -15.9894 -15.9894 -11.9836 -11.9836 -11.9836 -11.9836 -6.4116 -6.4116 -6.4106 -6.4106 -6.2837 -6.2837 -6.2829 -6.2829 -5.0150 -5.0150 -5.0145 -5.0145 -0.9387 -0.9387 -0.9343 -0.9343 -0.2658 -0.2658 -0.2586 -0.2586 0.1574 0.1574 0.1604 0.1604 5.6926 5.6926 5.6935 5.6935 7.4791 7.4791 7.5142 7.5142 k = 0.0536 0.5000 0.7033 ( 5620 PWs) bands (ev): -15.9893 -15.9893 -15.9893 -15.9893 -11.9835 -11.9835 -11.9835 -11.9835 -6.4252 -6.4252 -6.4240 -6.4240 -6.2710 -6.2710 -6.2700 -6.2700 -5.0173 -5.0173 -5.0166 -5.0166 -0.9349 -0.9349 -0.9283 -0.9283 -0.2657 -0.2657 -0.2551 -0.2551 0.1616 0.1616 0.1660 0.1660 5.6833 5.6833 5.6846 5.6846 7.4160 7.4160 7.4531 7.4531 k = 0.0714 0.5000 0.7033 ( 5620 PWs) bands (ev): -15.9893 -15.9893 -15.9893 -15.9893 -11.9833 -11.9833 -11.9833 -11.9833 -6.4408 -6.4408 -6.4395 -6.4395 -6.2563 -6.2563 -6.2552 -6.2552 -5.0204 -5.0204 -5.0196 -5.0196 -0.9291 -0.9291 -0.9205 -0.9205 -0.2648 -0.2648 -0.2510 -0.2510 0.1678 0.1678 0.1736 0.1736 5.6702 5.6702 5.6719 5.6719 7.3475 7.3475 7.3840 7.3840 k = 0.0893 0.5000 0.7033 ( 5616 PWs) bands (ev): -15.9892 -15.9892 -15.9892 -15.9892 -11.9831 -11.9831 -11.9831 -11.9831 -6.4576 -6.4576 -6.4562 -6.4562 -6.2407 -6.2407 -6.2396 -6.2396 -5.0244 -5.0244 -5.0234 -5.0234 -0.9216 -0.9216 -0.9109 -0.9109 -0.2633 -0.2633 -0.2464 -0.2464 0.1761 0.1761 0.1830 0.1830 5.6534 5.6534 5.6556 5.6556 7.2769 7.2769 7.3117 7.3117 k = 0.1071 0.5000 0.7033 ( 5628 PWs) bands (ev): -15.9891 -15.9891 -15.9891 -15.9891 -11.9828 -11.9828 -11.9828 -11.9828 -6.4749 -6.4749 -6.4734 -6.4734 -6.2248 -6.2248 -6.2237 -6.2237 -5.0291 -5.0291 -5.0279 -5.0279 -0.9122 -0.9122 -0.8997 -0.8997 -0.2611 -0.2611 -0.2415 -0.2415 0.1863 0.1863 0.1942 0.1942 5.6329 5.6329 5.6356 5.6356 7.2060 7.2060 7.2388 7.2388 k = 0.1250 0.5000 0.7033 ( 5624 PWs) bands (ev): -15.9890 -15.9890 -15.9890 -15.9890 -11.9825 -11.9825 -11.9825 -11.9825 -6.4924 -6.4924 -6.4909 -6.4909 -6.2089 -6.2089 -6.2078 -6.2078 -5.0344 -5.0344 -5.0331 -5.0331 -0.9012 -0.9012 -0.8869 -0.8869 -0.2584 -0.2584 -0.2363 -0.2363 0.1985 0.1985 0.2071 0.2071 5.6088 5.6088 5.6120 5.6120 7.1363 7.1363 7.1670 7.1670 k = 0.1429 0.5000 0.7033 ( 5632 PWs) bands (ev): -15.9888 -15.9888 -15.9888 -15.9888 -11.9821 -11.9821 -11.9821 -11.9821 -6.5098 -6.5098 -6.5084 -6.5084 -6.1931 -6.1931 -6.1921 -6.1921 -5.0404 -5.0404 -5.0389 -5.0389 -0.8886 -0.8886 -0.8726 -0.8726 -0.2553 -0.2553 -0.2310 -0.2310 0.2124 0.2124 0.2216 0.2216 5.5811 5.5811 5.5848 5.5848 7.0689 7.0689 7.0974 7.0974 k = 0.1607 0.5000 0.7033 ( 5632 PWs) bands (ev): -15.9887 -15.9887 -15.9887 -15.9887 -11.9817 -11.9817 -11.9817 -11.9817 -6.5271 -6.5271 -6.5257 -6.5257 -6.1777 -6.1777 -6.1767 -6.1767 -5.0469 -5.0469 -5.0453 -5.0453 -0.8746 -0.8746 -0.8572 -0.8572 -0.2517 -0.2517 -0.2257 -0.2257 0.2281 0.2281 0.2377 0.2377 5.5500 5.5500 5.5542 5.5542 7.0044 7.0044 7.0308 7.0308 k = 0.1786 0.5000 0.7033 ( 5624 PWs) bands (ev): -15.9886 -15.9886 -15.9886 -15.9886 -11.9813 -11.9813 -11.9813 -11.9813 -6.5441 -6.5441 -6.5427 -6.5427 -6.1627 -6.1627 -6.1617 -6.1617 -5.0538 -5.0538 -5.0521 -5.0521 -0.8594 -0.8594 -0.8406 -0.8406 -0.2479 -0.2479 -0.2204 -0.2204 0.2454 0.2454 0.2552 0.2552 5.5157 5.5157 5.5205 5.5205 6.9436 6.9436 6.9678 6.9678 k = 0.1964 0.5000 0.7033 ( 5624 PWs) bands (ev): -15.9884 -15.9884 -15.9884 -15.9884 -11.9809 -11.9809 -11.9809 -11.9809 -6.5606 -6.5606 -6.5592 -6.5592 -6.1482 -6.1482 -6.1473 -6.1473 -5.0611 -5.0611 -5.0593 -5.0593 -0.8431 -0.8431 -0.8232 -0.8232 -0.2438 -0.2438 -0.2152 -0.2152 0.2641 0.2641 0.2738 0.2738 5.4786 5.4786 5.4838 5.4838 6.8867 6.8867 6.9088 6.9088 k = 0.2143 0.5000 0.7033 ( 5628 PWs) bands (ev): -15.9883 -15.9883 -15.9883 -15.9883 -11.9804 -11.9804 -11.9804 -11.9804 -6.5767 -6.5767 -6.5753 -6.5753 -6.1343 -6.1343 -6.1335 -6.1335 -5.0686 -5.0686 -5.0668 -5.0668 -0.8259 -0.8259 -0.8051 -0.8051 -0.2395 -0.2395 -0.2103 -0.2103 0.2839 0.2839 0.2935 0.2935 5.4390 5.4390 5.4446 5.4446 6.8340 6.8340 6.8541 6.8541 k = 0.2321 0.5000 0.7033 ( 5624 PWs) bands (ev): -15.9881 -15.9881 -15.9881 -15.9881 -11.9799 -11.9799 -11.9799 -11.9799 -6.5921 -6.5921 -6.5908 -6.5908 -6.1210 -6.1210 -6.1203 -6.1203 -5.0763 -5.0763 -5.0744 -5.0744 -0.8080 -0.8080 -0.7865 -0.7865 -0.2351 -0.2351 -0.2055 -0.2055 0.3047 0.3047 0.3140 0.3140 5.3974 5.3974 5.4033 5.4033 6.7856 6.7856 6.8039 6.8039 k = 0.2500 0.5000 0.7033 ( 5616 PWs) bands (ev): -15.9879 -15.9879 -15.9879 -15.9879 -11.9794 -11.9794 -11.9794 -11.9794 -6.6069 -6.6069 -6.6056 -6.6056 -6.1084 -6.1084 -6.1078 -6.1078 -5.0840 -5.0840 -5.0822 -5.0822 -0.7896 -0.7896 -0.7676 -0.7676 -0.2306 -0.2306 -0.2010 -0.2010 0.3262 0.3262 0.3350 0.3350 5.3544 5.3544 5.3606 5.3606 6.7415 6.7415 6.7580 6.7580 k = 0.2679 0.5000 0.7033 ( 5612 PWs) bands (ev): -15.9878 -15.9878 -15.9878 -15.9878 -11.9790 -11.9790 -11.9790 -11.9790 -6.6209 -6.6209 -6.6197 -6.6197 -6.0966 -6.0966 -6.0960 -6.0960 -5.0917 -5.0917 -5.0899 -5.0899 -0.7710 -0.7710 -0.7488 -0.7488 -0.2261 -0.2261 -0.1968 -0.1968 0.3480 0.3480 0.3563 0.3563 5.3106 5.3106 5.3169 5.3169 6.7017 6.7017 6.7165 6.7165 k = 0.2857 0.5000 0.7033 ( 5616 PWs) bands (ev): -15.9876 -15.9876 -15.9876 -15.9876 -11.9785 -11.9785 -11.9785 -11.9785 -6.6342 -6.6342 -6.6331 -6.6331 -6.0855 -6.0855 -6.0849 -6.0849 -5.0993 -5.0993 -5.0975 -5.0975 -0.7524 -0.7524 -0.7303 -0.7303 -0.2216 -0.2216 -0.1929 -0.1929 0.3699 0.3699 0.3776 0.3776 5.2667 5.2667 5.2731 5.2731 6.6659 6.6659 6.6791 6.6791 k = 0.3036 0.5000 0.7033 ( 5608 PWs) bands (ev): -15.9874 -15.9874 -15.9874 -15.9874 -11.9780 -11.9780 -11.9780 -11.9780 -6.6466 -6.6466 -6.6455 -6.6455 -6.0751 -6.0751 -6.0746 -6.0746 -5.1066 -5.1066 -5.1049 -5.1049 -0.7340 -0.7340 -0.7123 -0.7123 -0.2170 -0.2170 -0.1893 -0.1893 0.3916 0.3916 0.3986 0.3986 5.2233 5.2233 5.2296 5.2296 6.6340 6.6340 6.6457 6.6457 k = 0.3214 0.5000 0.7033 ( 5592 PWs) bands (ev): -15.9873 -15.9873 -15.9873 -15.9873 -11.9776 -11.9776 -11.9776 -11.9776 -6.6581 -6.6581 -6.6571 -6.6571 -6.0656 -6.0656 -6.0652 -6.0652 -5.1136 -5.1136 -5.1120 -5.1120 -0.7161 -0.7161 -0.6950 -0.6950 -0.2125 -0.2125 -0.1860 -0.1860 0.4127 0.4127 0.4191 0.4191 5.1811 5.1811 5.1872 5.1872 6.6058 6.6058 6.6161 6.6161 k = 0.3393 0.5000 0.7033 ( 5584 PWs) bands (ev): -15.9871 -15.9871 -15.9871 -15.9871 -11.9771 -11.9771 -11.9771 -11.9771 -6.6686 -6.6686 -6.6677 -6.6677 -6.0569 -6.0569 -6.0565 -6.0565 -5.1202 -5.1202 -5.1187 -5.1187 -0.6989 -0.6989 -0.6788 -0.6788 -0.2081 -0.2081 -0.1831 -0.1831 0.4329 0.4329 0.4387 0.4387 5.1408 5.1408 5.1466 5.1466 6.5810 6.5810 6.5901 6.5901 k = 0.3571 0.5000 0.7033 ( 5584 PWs) bands (ev): -15.9870 -15.9870 -15.9870 -15.9870 -11.9767 -11.9767 -11.9767 -11.9767 -6.6781 -6.6781 -6.6773 -6.6773 -6.0491 -6.0491 -6.0488 -6.0488 -5.1264 -5.1264 -5.1250 -5.1250 -0.6827 -0.6827 -0.6638 -0.6638 -0.2037 -0.2037 -0.1806 -0.1806 0.4520 0.4520 0.4571 0.4571 5.1029 5.1029 5.1084 5.1084 6.5595 6.5595 6.5674 6.5674 k = 0.3750 0.5000 0.7033 ( 5584 PWs) bands (ev): -15.9869 -15.9869 -15.9869 -15.9869 -11.9764 -11.9764 -11.9764 -11.9764 -6.6866 -6.6866 -6.6859 -6.6859 -6.0422 -6.0422 -6.0419 -6.0419 -5.1320 -5.1320 -5.1307 -5.1307 -0.6676 -0.6676 -0.6502 -0.6502 -0.1995 -0.1995 -0.1785 -0.1785 0.4697 0.4697 0.4740 0.4740 5.0681 5.0681 5.0731 5.0731 6.5410 6.5410 6.5478 6.5478 k = 0.3929 0.5000 0.7033 ( 5592 PWs) bands (ev): -15.9867 -15.9867 -15.9867 -15.9867 -11.9760 -11.9760 -11.9760 -11.9760 -6.6941 -6.6941 -6.6934 -6.6934 -6.0361 -6.0361 -6.0359 -6.0359 -5.1369 -5.1369 -5.1358 -5.1358 -0.6538 -0.6538 -0.6383 -0.6383 -0.1954 -0.1954 -0.1769 -0.1769 0.4856 0.4856 0.4893 0.4893 5.0369 5.0369 5.0414 5.0414 6.5254 6.5254 6.5311 6.5311 k = 0.4107 0.5000 0.7033 ( 5588 PWs) bands (ev): -15.9866 -15.9866 -15.9866 -15.9866 -11.9758 -11.9758 -11.9758 -11.9758 -6.7004 -6.7004 -6.6999 -6.6999 -6.0310 -6.0310 -6.0308 -6.0308 -5.1412 -5.1412 -5.1403 -5.1403 -0.6416 -0.6416 -0.6282 -0.6282 -0.1916 -0.1916 -0.1757 -0.1757 0.4996 0.4996 0.5026 0.5026 5.0098 5.0098 5.0136 5.0136 6.5125 6.5125 6.5172 6.5172 k = 0.4286 0.5000 0.7033 ( 5604 PWs) bands (ev): -15.9866 -15.9866 -15.9866 -15.9866 -11.9755 -11.9755 -11.9755 -11.9755 -6.7056 -6.7056 -6.7052 -6.7052 -6.0268 -6.0268 -6.0266 -6.0266 -5.1448 -5.1448 -5.1440 -5.1440 -0.6311 -0.6311 -0.6200 -0.6200 -0.1880 -0.1880 -0.1750 -0.1750 0.5114 0.5114 0.5138 0.5138 4.9871 4.9871 4.9902 4.9902 6.5022 6.5022 6.5059 6.5059 k = 0.4464 0.5000 0.7033 ( 5604 PWs) bands (ev): -15.9865 -15.9865 -15.9865 -15.9865 -11.9753 -11.9753 -11.9753 -11.9753 -6.7097 -6.7097 -6.7093 -6.7093 -6.0234 -6.0234 -6.0233 -6.0233 -5.1476 -5.1476 -5.1470 -5.1470 -0.6224 -0.6224 -0.6139 -0.6139 -0.1848 -0.1848 -0.1749 -0.1749 0.5208 0.5208 0.5226 0.5226 4.9692 4.9692 4.9716 4.9716 6.4944 6.4944 6.4972 6.4972 k = 0.4643 0.5000 0.7033 ( 5600 PWs) bands (ev): -15.9865 -15.9865 -15.9865 -15.9865 -11.9752 -11.9752 -11.9752 -11.9752 -6.7125 -6.7125 -6.7123 -6.7123 -6.0211 -6.0211 -6.0210 -6.0210 -5.1496 -5.1496 -5.1492 -5.1492 -0.6157 -0.6157 -0.6099 -0.6099 -0.1819 -0.1819 -0.1752 -0.1752 0.5278 0.5278 0.5289 0.5289 4.9563 4.9563 4.9579 4.9579 6.4890 6.4890 6.4909 6.4909 k = 0.4821 0.5000 0.7033 ( 5600 PWs) bands (ev): -15.9864 -15.9864 -15.9864 -15.9864 -11.9751 -11.9751 -11.9751 -11.9751 -6.7143 -6.7143 -6.7142 -6.7142 -6.0196 -6.0196 -6.0196 -6.0196 -5.1508 -5.1508 -5.1506 -5.1506 -0.6111 -0.6111 -0.6081 -0.6081 -0.1795 -0.1795 -0.1761 -0.1761 0.5321 0.5321 0.5327 0.5327 4.9487 4.9487 4.9495 4.9495 6.4860 6.4860 6.4869 6.4869 k = 0.5000 0.5000 0.7033 ( 5600 PWs) bands (ev): -15.9864 -15.9864 -15.9864 -15.9864 -11.9751 -11.9751 -11.9751 -11.9751 -6.7148 -6.7148 -6.7148 -6.7148 -6.0191 -6.0191 -6.0191 -6.0191 -5.1511 -5.1511 -5.1511 -5.1511 -0.6085 -0.6085 -0.6085 -0.6085 -0.1775 -0.1775 -0.1775 -0.1775 0.5337 0.5337 0.5337 0.5337 4.9464 4.9464 4.9464 4.9464 6.4853 6.4853 6.4853 6.4853 k = 0.5000 0.5000 0.7033 ( 5600 PWs) bands (ev): -15.9864 -15.9864 -15.9864 -15.9864 -11.9751 -11.9751 -11.9751 -11.9751 -6.7148 -6.7148 -6.7148 -6.7148 -6.0191 -6.0191 -6.0191 -6.0191 -5.1511 -5.1511 -5.1511 -5.1511 -0.6085 -0.6085 -0.6085 -0.6085 -0.1775 -0.1775 -0.1775 -0.1775 0.5337 0.5337 0.5337 0.5337 4.9464 4.9464 4.9464 4.9464 6.4853 6.4853 6.4853 6.4853 k = 0.4872 0.4872 0.7033 ( 5598 PWs) bands (ev): -15.9865 -15.9865 -15.9863 -15.9863 -11.9753 -11.9753 -11.9749 -11.9749 -6.7144 -6.7144 -6.7140 -6.7140 -6.0199 -6.0199 -6.0194 -6.0194 -5.1508 -5.1508 -5.1505 -5.1505 -0.6111 -0.6111 -0.6081 -0.6081 -0.1796 -0.1796 -0.1760 -0.1760 0.5312 0.5312 0.5335 0.5335 4.9488 4.9488 4.9496 4.9496 6.4859 6.4859 6.4871 6.4871 k = 0.4744 0.4744 0.7033 ( 5594 PWs) bands (ev): -15.9869 -15.9869 -15.9861 -15.9861 -11.9760 -11.9760 -11.9744 -11.9744 -6.7133 -6.7133 -6.7115 -6.7115 -6.0221 -6.0221 -6.0201 -6.0201 -5.1497 -5.1497 -5.1490 -5.1490 -0.6160 -0.6160 -0.6100 -0.6100 -0.1827 -0.1827 -0.1745 -0.1745 0.5238 0.5238 0.5326 0.5326 4.9566 4.9566 4.9584 4.9584 6.4881 6.4881 6.4921 6.4921 k = 0.4615 0.4615 0.7033 ( 5594 PWs) bands (ev): -15.9874 -15.9874 -15.9856 -15.9856 -11.9771 -11.9771 -11.9736 -11.9736 -6.7113 -6.7113 -6.7073 -6.7073 -6.0257 -6.0257 -6.0212 -6.0212 -5.1480 -5.1480 -5.1464 -5.1464 -0.6232 -0.6232 -0.6139 -0.6139 -0.1870 -0.1870 -0.1727 -0.1727 0.5116 0.5116 0.5311 0.5311 4.9699 4.9699 4.9727 4.9727 6.4917 6.4917 6.5003 6.5003 k = 0.4487 0.4487 0.7033 ( 5592 PWs) bands (ev): -15.9882 -15.9882 -15.9849 -15.9849 -11.9787 -11.9787 -11.9724 -11.9724 -6.7087 -6.7087 -6.7016 -6.7016 -6.0308 -6.0308 -6.0229 -6.0229 -5.1456 -5.1456 -5.1428 -5.1428 -0.6328 -0.6328 -0.6199 -0.6199 -0.1927 -0.1927 -0.1704 -0.1704 0.4947 0.4947 0.5291 0.5291 4.9886 4.9886 4.9926 4.9926 6.4969 6.4969 6.5118 6.5118 k = 0.4359 0.4359 0.7033 ( 5592 PWs) bands (ev): -15.9892 -15.9892 -15.9841 -15.9841 -11.9806 -11.9806 -11.9709 -11.9709 -6.7052 -6.7052 -6.6942 -6.6942 -6.0373 -6.0373 -6.0249 -6.0249 -5.1425 -5.1425 -5.1382 -5.1382 -0.6450 -0.6450 -0.6278 -0.6278 -0.1999 -0.1999 -0.1674 -0.1674 0.4734 0.4734 0.5265 0.5265 5.0125 5.0125 5.0178 5.0178 6.5036 6.5036 6.5266 6.5266 k = 0.4231 0.4231 0.7033 ( 5596 PWs) bands (ev): -15.9904 -15.9904 -15.9831 -15.9831 -11.9830 -11.9830 -11.9691 -11.9691 -6.7011 -6.7011 -6.6853 -6.6853 -6.0451 -6.0451 -6.0274 -6.0274 -5.1389 -5.1389 -5.1327 -5.1327 -0.6596 -0.6596 -0.6375 -0.6375 -0.2085 -0.2085 -0.1635 -0.1635 0.4479 0.4479 0.5234 0.5234 5.0417 5.0417 5.0484 5.0484 6.5118 6.5118 6.5445 6.5445 k = 0.4103 0.4103 0.7033 ( 5600 PWs) bands (ev): -15.9918 -15.9918 -15.9820 -15.9820 -11.9858 -11.9858 -11.9671 -11.9671 -6.6962 -6.6962 -6.6748 -6.6748 -6.0541 -6.0541 -6.0302 -6.0302 -5.1346 -5.1346 -5.1263 -5.1263 -0.6769 -0.6769 -0.6487 -0.6487 -0.2186 -0.2186 -0.1587 -0.1587 0.4186 0.4186 0.5198 0.5198 5.0760 5.0760 5.0841 5.0841 6.5215 6.5215 6.5657 6.5657 k = 0.3974 0.3974 0.7033 ( 5592 PWs) bands (ev): -15.9933 -15.9933 -15.9807 -15.9807 -11.9889 -11.9889 -11.9647 -11.9647 -6.6906 -6.6906 -6.6629 -6.6629 -6.0644 -6.0644 -6.0334 -6.0334 -5.1298 -5.1298 -5.1190 -5.1190 -0.6969 -0.6969 -0.6615 -0.6615 -0.2301 -0.2301 -0.1529 -0.1529 0.3858 0.3858 0.5158 0.5158 5.1154 5.1154 5.1247 5.1247 6.5327 6.5327 6.5901 6.5901 k = 0.3846 0.3846 0.7033 ( 5586 PWs) bands (ev): -15.9951 -15.9951 -15.9792 -15.9792 -11.9924 -11.9924 -11.9620 -11.9620 -6.6844 -6.6844 -6.6495 -6.6495 -6.0758 -6.0758 -6.0369 -6.0369 -5.1246 -5.1246 -5.1109 -5.1109 -0.7193 -0.7193 -0.6755 -0.6755 -0.2429 -0.2429 -0.1460 -0.1460 0.3499 0.3499 0.5114 0.5114 5.1598 5.1598 5.1700 5.1700 6.5454 6.5454 6.6176 6.6176 k = 0.3718 0.3718 0.7033 ( 5580 PWs) bands (ev): -15.9970 -15.9970 -15.9776 -15.9776 -11.9963 -11.9963 -11.9591 -11.9591 -6.6775 -6.6775 -6.6348 -6.6348 -6.0882 -6.0882 -6.0407 -6.0407 -5.1189 -5.1189 -5.1020 -5.1020 -0.7443 -0.7443 -0.6908 -0.6908 -0.2569 -0.2569 -0.1380 -0.1380 0.3113 0.3113 0.5066 0.5066 5.2089 5.2089 5.2199 5.2199 6.5596 6.5596 6.6482 6.6482 k = 0.3590 0.3590 0.7033 ( 5592 PWs) bands (ev): -15.9991 -15.9991 -15.9759 -15.9759 -12.0004 -12.0004 -11.9559 -11.9559 -6.6701 -6.6701 -6.6189 -6.6189 -6.1016 -6.1016 -6.0448 -6.0448 -5.1129 -5.1129 -5.0924 -5.0924 -0.7716 -0.7716 -0.7071 -0.7071 -0.2722 -0.2722 -0.1290 -0.1290 0.2705 0.2705 0.5016 0.5016 5.2627 5.2627 5.2740 5.2740 6.5754 6.5754 6.6818 6.6818 k = 0.3462 0.3462 0.7033 ( 5600 PWs) bands (ev): -16.0013 -16.0013 -15.9740 -15.9740 -12.0048 -12.0048 -11.9526 -11.9526 -6.6621 -6.6621 -6.6017 -6.6017 -6.1159 -6.1159 -6.0491 -6.0491 -5.1066 -5.1066 -5.0822 -5.0822 -0.8009 -0.8009 -0.7244 -0.7244 -0.2886 -0.2886 -0.1188 -0.1188 0.2277 0.2277 0.4963 0.4963 5.3210 5.3210 5.3322 5.3322 6.5927 6.5927 6.7184 6.7184 k = 0.3333 0.3333 0.7033 ( 5600 PWs) bands (ev): -16.0036 -16.0036 -15.9721 -15.9721 -12.0094 -12.0094 -11.9490 -11.9490 -6.6535 -6.6535 -6.5834 -6.5834 -6.1309 -6.1309 -6.0536 -6.0536 -5.1000 -5.1000 -5.0714 -5.0714 -0.8323 -0.8323 -0.7426 -0.7426 -0.3060 -0.3060 -0.1077 -0.1077 0.1834 0.1834 0.4909 0.4909 5.3835 5.3835 5.3942 5.3942 6.6114 6.6114 6.7580 6.7580 k = 0.3205 0.3205 0.7033 ( 5604 PWs) bands (ev): -16.0061 -16.0061 -15.9700 -15.9700 -12.0142 -12.0142 -11.9452 -11.9452 -6.6445 -6.6445 -6.5642 -6.5642 -6.1465 -6.1465 -6.0583 -6.0583 -5.0932 -5.0932 -5.0601 -5.0601 -0.8653 -0.8653 -0.7615 -0.7615 -0.3243 -0.3243 -0.0956 -0.0956 0.1381 0.1381 0.4853 0.4853 5.4498 5.4498 5.4600 5.4600 6.6317 6.6317 6.8003 6.8003 k = 0.3077 0.3077 0.7033 ( 5620 PWs) bands (ev): -16.0086 -16.0086 -15.9679 -15.9679 -12.0192 -12.0192 -11.9413 -11.9413 -6.6351 -6.6351 -6.5440 -6.5440 -6.1627 -6.1627 -6.0631 -6.0631 -5.0863 -5.0863 -5.0483 -5.0483 -0.8997 -0.8997 -0.7810 -0.7810 -0.3435 -0.3435 -0.0826 -0.0826 0.0921 0.0921 0.4798 0.4798 5.5193 5.5193 5.5297 5.5297 6.6535 6.6535 6.8455 6.8455 k = 0.2949 0.2949 0.7033 ( 5624 PWs) bands (ev): -16.0112 -16.0112 -15.9657 -15.9657 -12.0244 -12.0244 -11.9373 -11.9373 -6.6253 -6.6253 -6.5230 -6.5230 -6.1794 -6.1794 -6.0679 -6.0679 -5.0794 -5.0794 -5.0361 -5.0361 -0.9353 -0.9353 -0.8011 -0.8011 -0.3634 -0.3634 -0.0688 -0.0688 0.0457 0.0457 0.4742 0.4742 5.5912 5.5912 5.6036 5.6036 6.6768 6.6768 6.8933 6.8933 k = 0.2821 0.2821 0.7033 ( 5620 PWs) bands (ev): -16.0139 -16.0139 -15.9634 -15.9634 -12.0296 -12.0296 -11.9332 -11.9332 -6.6152 -6.6152 -6.5014 -6.5014 -6.1963 -6.1963 -6.0728 -6.0728 -5.0725 -5.0725 -5.0237 -5.0237 -0.9719 -0.9719 -0.8215 -0.8215 -0.3839 -0.3839 -0.0543 -0.0543 -0.0006 -0.0006 0.4688 0.4688 5.6648 5.6648 5.6818 5.6818 6.7015 6.7015 6.9437 6.9437 k = 0.2692 0.2692 0.7033 ( 5618 PWs) bands (ev): -16.0165 -16.0165 -15.9611 -15.9611 -12.0350 -12.0350 -11.9289 -11.9289 -6.6048 -6.6048 -6.4792 -6.4792 -6.2134 -6.2134 -6.0778 -6.0778 -5.0656 -5.0656 -5.0110 -5.0110 -1.0091 -1.0091 -0.8422 -0.8422 -0.4050 -0.4050 -0.0473 -0.0473 -0.0386 -0.0386 0.4636 0.4636 5.7398 5.7398 5.7640 5.7640 6.7275 6.7275 6.9964 6.9964 k = 0.2564 0.2564 0.7033 ( 5614 PWs) bands (ev): -16.0193 -16.0193 -15.9588 -15.9588 -12.0403 -12.0403 -11.9247 -11.9247 -6.5942 -6.5942 -6.4565 -6.4565 -6.2306 -6.2306 -6.0827 -6.0827 -5.0589 -5.0589 -4.9981 -4.9981 -1.0468 -1.0468 -0.8630 -0.8630 -0.4265 -0.4265 -0.0922 -0.0922 -0.0236 -0.0236 0.4587 0.4587 5.8161 5.8161 5.8498 5.8498 6.7550 6.7550 7.0515 7.0515 k = 0.2436 0.2436 0.7033 ( 5614 PWs) bands (ev): -16.0220 -16.0220 -15.9564 -15.9564 -12.0457 -12.0457 -11.9204 -11.9204 -6.5835 -6.5835 -6.4336 -6.4336 -6.2478 -6.2478 -6.0876 -6.0876 -5.0523 -5.0523 -4.9852 -4.9852 -1.0846 -1.0846 -0.8839 -0.8839 -0.4483 -0.4483 -0.1365 -0.1365 -0.0079 -0.0079 0.4541 0.4541 5.8932 5.8932 5.9388 5.9388 6.7837 6.7837 7.1087 7.1087 k = 0.2308 0.2308 0.7033 ( 5610 PWs) bands (ev): -16.0247 -16.0247 -15.9541 -15.9541 -12.0510 -12.0510 -11.9161 -11.9161 -6.5727 -6.5727 -6.4106 -6.4106 -6.2648 -6.2648 -6.0923 -6.0923 -5.0460 -5.0460 -4.9723 -4.9723 -1.1223 -1.1223 -0.9046 -0.9046 -0.4702 -0.4702 -0.1797 -0.1797 0.0080 0.0080 0.4500 0.4500 5.9708 5.9708 6.0308 6.0308 6.8137 6.8137 7.1679 7.1679 k = 0.2179 0.2179 0.7033 ( 5622 PWs) bands (ev): -16.0274 -16.0274 -15.9518 -15.9518 -12.0563 -12.0563 -11.9118 -11.9118 -6.5619 -6.5619 -6.3875 -6.3875 -6.2816 -6.2816 -6.0971 -6.0971 -5.0399 -5.0399 -4.9595 -4.9595 -1.1597 -1.1597 -0.9251 -0.9251 -0.4922 -0.4922 -0.2214 -0.2214 0.0238 0.0238 0.4465 0.4465 6.0484 6.0484 6.1255 6.1255 6.8448 6.8448 7.2288 7.2288 k = 0.2051 0.2051 0.7033 ( 5618 PWs) bands (ev): -16.0300 -16.0300 -15.9495 -15.9495 -12.0614 -12.0614 -11.9077 -11.9077 -6.5511 -6.5511 -6.3647 -6.3647 -6.2981 -6.2981 -6.1016 -6.1016 -5.0341 -5.0341 -4.9469 -4.9469 -1.1965 -1.1965 -0.9453 -0.9453 -0.5142 -0.5142 -0.2615 -0.2615 0.0393 0.0393 0.4436 0.4436 6.1255 6.1255 6.2225 6.2225 6.8770 6.8770 7.2911 7.2911 k = 0.1923 0.1923 0.7033 ( 5624 PWs) bands (ev): -16.0326 -16.0326 -15.9473 -15.9473 -12.0664 -12.0664 -11.9036 -11.9036 -6.5406 -6.5406 -6.3421 -6.3421 -6.3140 -6.3140 -6.1060 -6.1060 -5.0286 -5.0286 -4.9345 -4.9345 -1.2325 -1.2325 -0.9650 -0.9650 -0.5360 -0.5360 -0.2996 -0.2996 0.0544 0.0544 0.4414 0.4414 6.2014 6.2014 6.3216 6.3216 6.9101 6.9101 7.3546 7.3546 k = 0.1795 0.1795 0.7033 ( 5622 PWs) bands (ev): -16.0351 -16.0351 -15.9451 -15.9451 -12.0713 -12.0713 -11.8996 -11.8996 -6.5302 -6.5302 -6.3295 -6.3295 -6.3200 -6.3200 -6.1103 -6.1103 -5.0235 -5.0235 -4.9224 -4.9224 -1.2674 -1.2674 -0.9842 -0.9842 -0.5574 -0.5574 -0.3356 -0.3356 0.0689 0.0689 0.4401 0.4401 6.2757 6.2757 6.4225 6.4225 6.9441 6.9441 7.4189 7.4189 k = 0.1667 0.1667 0.7033 ( 5630 PWs) bands (ev): -16.0375 -16.0375 -15.9430 -15.9430 -12.0760 -12.0760 -11.8957 -11.8957 -6.5201 -6.5201 -6.3443 -6.3443 -6.2985 -6.2985 -6.1143 -6.1143 -5.0188 -5.0188 -4.9108 -4.9108 -1.3010 -1.3010 -1.0026 -1.0026 -0.5784 -0.5784 -0.3694 -0.3694 0.0825 0.0825 0.4395 0.4395 6.3477 6.3477 6.5247 6.5247 6.9786 6.9786 7.4832 7.4832 k = 0.1538 0.1538 0.7033 ( 5622 PWs) bands (ev): -16.0398 -16.0398 -15.9410 -15.9410 -12.0804 -12.0804 -11.8920 -11.8920 -6.5104 -6.5104 -6.3584 -6.3584 -6.2779 -6.2779 -6.1181 -6.1181 -5.0144 -5.0144 -4.8996 -4.8996 -1.3332 -1.3332 -1.0202 -1.0202 -0.5988 -0.5988 -0.4009 -0.4009 0.0952 0.0952 0.4398 0.4398 6.4168 6.4168 6.6279 6.6279 7.0136 7.0136 7.5374 7.5374 k = 0.1410 0.1410 0.7033 ( 5626 PWs) bands (ev): -16.0419 -16.0419 -15.9392 -15.9392 -12.0846 -12.0846 -11.8886 -11.8886 -6.5012 -6.5012 -6.3716 -6.3716 -6.2582 -6.2582 -6.1217 -6.1217 -5.0104 -5.0104 -4.8890 -4.8890 -1.3636 -1.3636 -1.0369 -1.0369 -0.6184 -0.6184 -0.4299 -0.4299 0.1068 0.1068 0.4409 0.4409 6.4823 6.4823 6.7316 6.7316 7.0488 7.0488 7.5540 7.5540 k = 0.1282 0.1282 0.7033 ( 5634 PWs) bands (ev): -16.0439 -16.0439 -15.9374 -15.9374 -12.0885 -12.0885 -11.8853 -11.8853 -6.4925 -6.4925 -6.3840 -6.3840 -6.2395 -6.2395 -6.1250 -6.1250 -5.0068 -5.0068 -4.8791 -4.8791 -1.3921 -1.3921 -1.0525 -1.0525 -0.6370 -0.6370 -0.4564 -0.4564 0.1172 0.1172 0.4428 0.4428 6.5437 6.5437 6.8353 6.8353 7.0839 7.0839 7.5652 7.5652 k = 0.1154 0.1154 0.7033 ( 5632 PWs) bands (ev): -16.0458 -16.0458 -15.9357 -15.9357 -12.0921 -12.0921 -11.8823 -11.8823 -6.4843 -6.4843 -6.3954 -6.3954 -6.2222 -6.2222 -6.1281 -6.1281 -5.0036 -5.0036 -4.8698 -4.8698 -1.4185 -1.4185 -1.0670 -1.0670 -0.6546 -0.6546 -0.4804 -0.4804 0.1264 0.1264 0.4454 0.4454 6.6003 6.6003 6.9382 6.9382 7.1186 7.1186 7.5736 7.5736 k = 0.1026 0.1026 0.7033 ( 5648 PWs) bands (ev): -16.0475 -16.0475 -15.9342 -15.9342 -12.0954 -12.0954 -11.8795 -11.8795 -6.4769 -6.4769 -6.4058 -6.4058 -6.2062 -6.2062 -6.1308 -6.1308 -5.0008 -5.0008 -4.8614 -4.8614 -1.4426 -1.4426 -1.0803 -1.0803 -0.6708 -0.6708 -0.5018 -0.5018 0.1343 0.1343 0.4485 0.4485 6.6517 6.6517 7.0395 7.0395 7.1524 7.1524 7.5792 7.5792 k = 0.0897 0.0897 0.7033 ( 5652 PWs) bands (ev): -16.0490 -16.0490 -15.9329 -15.9329 -12.0984 -12.0984 -11.8770 -11.8770 -6.4701 -6.4701 -6.4151 -6.4151 -6.1918 -6.1918 -6.1333 -6.1333 -4.9984 -4.9984 -4.8537 -4.8537 -1.4644 -1.4644 -1.0922 -1.0922 -0.6856 -0.6856 -0.5206 -0.5206 0.1410 0.1410 0.4519 0.4519 6.6976 6.6976 7.1382 7.1382 7.1850 7.1850 7.5826 7.5826 k = 0.0769 0.0769 0.7033 ( 5656 PWs) bands (ev): -16.0504 -16.0504 -15.9317 -15.9317 -12.1009 -12.1009 -11.8748 -11.8748 -6.4642 -6.4642 -6.4232 -6.4232 -6.1791 -6.1791 -6.1354 -6.1354 -4.9963 -4.9963 -4.8470 -4.8470 -1.4835 -1.4835 -1.1027 -1.1027 -0.6988 -0.6988 -0.5369 -0.5369 0.1466 0.1466 0.4554 0.4554 6.7375 6.7375 7.2157 7.2157 7.2331 7.2331 7.5838 7.5838 k = 0.0641 0.0641 0.7033 ( 5660 PWs) bands (ev): -16.0515 -16.0515 -15.9307 -15.9307 -12.1032 -12.1032 -11.8729 -11.8729 -6.4591 -6.4591 -6.4301 -6.4301 -6.1682 -6.1682 -6.1371 -6.1371 -4.9945 -4.9945 -4.8412 -4.8412 -1.4999 -1.4999 -1.1118 -1.1118 -0.7102 -0.7102 -0.5506 -0.5506 0.1511 0.1511 0.4589 0.4589 6.7713 6.7713 7.2440 7.2440 7.3222 7.3222 7.5834 7.5835 k = 0.0513 0.0513 0.7033 ( 5660 PWs) bands (ev): -16.0525 -16.0525 -15.9299 -15.9299 -12.1050 -12.1050 -11.8714 -11.8714 -6.4550 -6.4550 -6.4357 -6.4357 -6.1593 -6.1593 -6.1383 -6.1383 -4.9931 -4.9931 -4.8364 -4.8364 -1.5135 -1.5135 -1.1192 -1.1192 -0.7197 -0.7197 -0.5618 -0.5618 0.1546 0.1546 0.4621 0.4621 6.7989 6.7989 7.2689 7.2689 7.4032 7.4032 7.5819 7.5819 k = 0.0385 0.0385 0.7033 ( 5648 PWs) bands (ev): -16.0532 -16.0532 -15.9292 -15.9292 -12.1064 -12.1064 -11.8702 -11.8702 -6.4520 -6.4520 -6.4398 -6.4398 -6.1525 -6.1525 -6.1390 -6.1390 -4.9920 -4.9920 -4.8326 -4.8326 -1.5242 -1.5242 -1.1251 -1.1251 -0.7272 -0.7272 -0.5705 -0.5705 0.1572 0.1572 0.4647 0.4647 6.8203 6.8203 7.2897 7.2897 7.4731 7.4731 7.5797 7.5797 k = 0.0256 0.0256 0.7033 ( 5644 PWs) bands (ev): -16.0538 -16.0538 -15.9287 -15.9287 -12.1075 -12.1075 -11.8693 -11.8693 -6.4503 -6.4503 -6.4423 -6.4423 -6.1482 -6.1482 -6.1390 -6.1390 -4.9912 -4.9912 -4.8299 -4.8299 -1.5318 -1.5318 -1.1294 -1.1294 -0.7326 -0.7326 -0.5767 -0.5767 0.1590 0.1590 0.4668 0.4668 6.8356 6.8356 7.3055 7.3055 7.5278 7.5278 7.5776 7.5776 k = 0.0128 0.0128 0.7033 ( 5640 PWs) bands (ev): -16.0541 -16.0541 -15.9284 -15.9284 -12.1081 -12.1081 -11.8687 -11.8687 -6.4499 -6.4499 -6.4432 -6.4432 -6.1462 -6.1462 -6.1383 -6.1383 -4.9908 -4.9908 -4.8283 -4.8283 -1.5365 -1.5365 -1.1319 -1.1319 -0.7359 -0.7359 -0.5804 -0.5804 0.1601 0.1601 0.4681 0.4681 6.8447 6.8447 7.3154 7.3154 7.5631 7.5631 7.5759 7.5759 k = 0.0000 0.0000 0.7033 ( 5650 PWs) bands (ev): -16.0542 -16.0542 -15.9283 -15.9283 -12.1083 -12.1083 -11.8686 -11.8686 -6.4499 -6.4499 -6.4434 -6.4434 -6.1458 -6.1458 -6.1379 -6.1379 -4.9906 -4.9906 -4.8277 -4.8277 -1.5380 -1.5380 -1.1328 -1.1328 -0.7370 -0.7370 -0.5817 -0.5817 0.1604 0.1604 0.4685 0.4685 6.8477 6.8477 7.3188 7.3188 7.5751 7.5751 7.5755 7.5755 k = 0.0000 0.5000-0.0000 ( 5612 PWs) bands (ev): -16.0402 -16.0402 -16.0402 -16.0402 -12.0911 -12.0911 -12.0911 -12.0911 -6.4160 -6.4160 -6.4160 -6.4160 -6.2422 -6.2422 -6.2422 -6.2422 -4.6473 -4.6473 -4.6473 -4.6473 -0.5856 -0.5856 -0.5856 -0.5856 -0.0129 -0.0129 -0.0129 -0.0129 0.3029 0.3029 0.3029 0.3029 5.2262 5.2262 5.2262 5.2262 7.3831 7.3831 7.3831 7.3831 k = 0.0000 0.5000 0.0180 ( 5600 PWs) bands (ev): -16.0401 -16.0401 -16.0401 -16.0401 -12.0909 -12.0909 -12.0909 -12.0909 -6.4158 -6.4158 -6.4158 -6.4158 -6.2424 -6.2424 -6.2424 -6.2424 -4.6480 -4.6480 -4.6480 -4.6480 -0.5850 -0.5850 -0.5850 -0.5850 -0.0134 -0.0134 -0.0134 -0.0134 0.3009 0.3009 0.3009 0.3009 5.2299 5.2299 5.2299 5.2299 7.3810 7.3810 7.3810 7.3810 k = 0.0000 0.5000 0.0361 ( 5602 PWs) bands (ev): -16.0399 -16.0399 -16.0399 -16.0399 -12.0904 -12.0904 -12.0904 -12.0904 -6.4152 -6.4152 -6.4152 -6.4152 -6.2431 -6.2431 -6.2431 -6.2431 -4.6499 -4.6499 -4.6499 -4.6499 -0.5831 -0.5831 -0.5831 -0.5831 -0.0148 -0.0148 -0.0148 -0.0148 0.2948 0.2948 0.2948 0.2948 5.2408 5.2408 5.2408 5.2408 7.3746 7.3746 7.3746 7.3746 k = 0.0000 0.5000 0.0541 ( 5606 PWs) bands (ev): -16.0395 -16.0395 -16.0395 -16.0395 -12.0896 -12.0896 -12.0896 -12.0896 -6.4143 -6.4143 -6.4143 -6.4143 -6.2442 -6.2442 -6.2442 -6.2442 -4.6532 -4.6532 -4.6532 -4.6532 -0.5800 -0.5800 -0.5800 -0.5800 -0.0171 -0.0171 -0.0171 -0.0171 0.2848 0.2848 0.2848 0.2848 5.2590 5.2590 5.2590 5.2590 7.3639 7.3639 7.3639 7.3639 k = 0.0000 0.5000 0.0721 ( 5598 PWs) bands (ev): -16.0389 -16.0389 -16.0389 -16.0389 -12.0884 -12.0884 -12.0884 -12.0884 -6.4130 -6.4130 -6.4130 -6.4130 -6.2458 -6.2458 -6.2458 -6.2458 -4.6578 -4.6578 -4.6578 -4.6578 -0.5758 -0.5758 -0.5758 -0.5758 -0.0205 -0.0205 -0.0205 -0.0205 0.2712 0.2712 0.2712 0.2712 5.2840 5.2840 5.2840 5.2840 7.3488 7.3488 7.3488 7.3488 k = 0.0000 0.5000 0.0902 ( 5594 PWs) bands (ev): -16.0382 -16.0382 -16.0382 -16.0382 -12.0869 -12.0869 -12.0869 -12.0869 -6.4113 -6.4113 -6.4113 -6.4113 -6.2478 -6.2478 -6.2478 -6.2478 -4.6636 -4.6636 -4.6636 -4.6636 -0.5706 -0.5706 -0.5706 -0.5706 -0.0248 -0.0248 -0.0248 -0.0248 0.2543 0.2543 0.2543 0.2543 5.3156 5.3156 5.3156 5.3156 7.3293 7.3293 7.3293 7.3293 k = 0.0000 0.5000 0.1082 ( 5598 PWs) bands (ev): -16.0373 -16.0373 -16.0373 -16.0373 -12.0851 -12.0851 -12.0851 -12.0851 -6.4093 -6.4093 -6.4093 -6.4093 -6.2502 -6.2502 -6.2502 -6.2502 -4.6705 -4.6705 -4.6705 -4.6705 -0.5645 -0.5645 -0.5645 -0.5645 -0.0301 -0.0301 -0.0301 -0.0301 0.2344 0.2344 0.2344 0.2344 5.3534 5.3534 5.3534 5.3534 7.3054 7.3054 7.3054 7.3054 k = 0.0000 0.5000 0.1262 ( 5602 PWs) bands (ev): -16.0363 -16.0363 -16.0363 -16.0363 -12.0830 -12.0830 -12.0830 -12.0830 -6.4070 -6.4070 -6.4070 -6.4070 -6.2531 -6.2531 -6.2531 -6.2531 -4.6786 -4.6786 -4.6786 -4.6786 -0.5577 -0.5577 -0.5577 -0.5577 -0.0364 -0.0364 -0.0364 -0.0364 0.2122 0.2122 0.2122 0.2122 5.3969 5.3969 5.3969 5.3969 7.2773 7.2773 7.2773 7.2773 k = 0.0000 0.5000 0.1443 ( 5594 PWs) bands (ev): -16.0352 -16.0352 -16.0352 -16.0352 -12.0806 -12.0806 -12.0806 -12.0806 -6.4044 -6.4044 -6.4044 -6.4044 -6.2563 -6.2563 -6.2563 -6.2563 -4.6878 -4.6878 -4.6878 -4.6878 -0.5505 -0.5505 -0.5505 -0.5505 -0.0438 -0.0438 -0.0438 -0.0438 0.1883 0.1883 0.1883 0.1883 5.4455 5.4455 5.4455 5.4455 7.2451 7.2451 7.2451 7.2451 k = 0.0000 0.5000 0.1623 ( 5598 PWs) bands (ev): -16.0339 -16.0339 -16.0339 -16.0339 -12.0780 -12.0780 -12.0780 -12.0780 -6.4014 -6.4014 -6.4014 -6.4014 -6.2600 -6.2600 -6.2600 -6.2600 -4.6979 -4.6979 -4.6979 -4.6979 -0.5432 -0.5432 -0.5432 -0.5432 -0.0523 -0.0523 -0.0523 -0.0523 0.1632 0.1632 0.1632 0.1632 5.4987 5.4987 5.4987 5.4987 7.2092 7.2092 7.2092 7.2092 k = 0.0000 0.5000 0.1803 ( 5606 PWs) bands (ev): -16.0325 -16.0325 -16.0325 -16.0325 -12.0750 -12.0750 -12.0750 -12.0750 -6.3982 -6.3982 -6.3982 -6.3982 -6.2640 -6.2640 -6.2640 -6.2640 -4.7089 -4.7089 -4.7089 -4.7089 -0.5361 -0.5361 -0.5361 -0.5361 -0.0620 -0.0620 -0.0620 -0.0620 0.1377 0.1377 0.1377 0.1377 5.5557 5.5557 5.5557 5.5557 7.1701 7.1701 7.1701 7.1701 k = 0.0000 0.5000 0.1984 ( 5596 PWs) bands (ev): -16.0310 -16.0310 -16.0310 -16.0310 -12.0719 -12.0719 -12.0719 -12.0719 -6.3946 -6.3946 -6.3946 -6.3946 -6.2683 -6.2683 -6.2683 -6.2683 -4.7207 -4.7207 -4.7207 -4.7207 -0.5297 -0.5297 -0.5297 -0.5297 -0.0727 -0.0727 -0.0727 -0.0727 0.1127 0.1127 0.1127 0.1127 5.6158 5.6158 5.6158 5.6158 7.1283 7.1283 7.1283 7.1283 k = 0.0000 0.5000 0.2164 ( 5592 PWs) bands (ev): -16.0293 -16.0293 -16.0293 -16.0293 -12.0685 -12.0685 -12.0685 -12.0685 -6.3909 -6.3909 -6.3909 -6.3909 -6.2730 -6.2730 -6.2730 -6.2730 -4.7333 -4.7333 -4.7333 -4.7333 -0.5246 -0.5246 -0.5246 -0.5246 -0.0846 -0.0846 -0.0846 -0.0846 0.0889 0.0889 0.0889 0.0889 5.6781 5.6781 5.6781 5.6781 7.0846 7.0846 7.0846 7.0846 k = 0.0000 0.5000 0.2344 ( 5596 PWs) bands (ev): -16.0276 -16.0276 -16.0276 -16.0276 -12.0649 -12.0649 -12.0649 -12.0649 -6.3869 -6.3869 -6.3869 -6.3869 -6.2780 -6.2780 -6.2780 -6.2780 -4.7464 -4.7464 -4.7464 -4.7464 -0.5213 -0.5213 -0.5213 -0.5213 -0.0972 -0.0972 -0.0972 -0.0972 0.0671 0.0671 0.0671 0.0671 5.7416 5.7416 5.7416 5.7416 7.0400 7.0400 7.0400 7.0400 k = 0.0000 0.5000 0.2525 ( 5612 PWs) bands (ev): -16.0258 -16.0258 -16.0258 -16.0258 -12.0611 -12.0611 -12.0611 -12.0611 -6.3827 -6.3827 -6.3827 -6.3827 -6.2833 -6.2833 -6.2833 -6.2833 -4.7601 -4.7601 -4.7601 -4.7601 -0.5205 -0.5205 -0.5205 -0.5205 -0.1103 -0.1103 -0.1103 -0.1103 0.0477 0.0477 0.0477 0.0477 5.8053 5.8053 5.8053 5.8053 6.9956 6.9956 6.9956 6.9956 k = 0.0000 0.5000 0.2705 ( 5610 PWs) bands (ev): -16.0239 -16.0239 -16.0239 -16.0239 -12.0572 -12.0572 -12.0572 -12.0572 -6.3784 -6.3784 -6.3784 -6.3784 -6.2888 -6.2888 -6.2888 -6.2888 -4.7741 -4.7741 -4.7741 -4.7741 -0.5230 -0.5230 -0.5230 -0.5230 -0.1231 -0.1231 -0.1231 -0.1231 0.0311 0.0311 0.0311 0.0311 5.8676 5.8676 5.8676 5.8676 6.9527 6.9527 6.9527 6.9527 k = 0.0000 0.5000 0.2885 ( 5610 PWs) bands (ev): -16.0220 -16.0220 -16.0220 -16.0220 -12.0531 -12.0531 -12.0531 -12.0531 -6.3739 -6.3739 -6.3739 -6.3739 -6.2945 -6.2945 -6.2945 -6.2945 -4.7885 -4.7885 -4.7885 -4.7885 -0.5292 -0.5292 -0.5292 -0.5292 -0.1351 -0.1351 -0.1351 -0.1351 0.0176 0.0176 0.0176 0.0176 5.9271 5.9271 5.9271 5.9271 6.9131 6.9131 6.9131 6.9131 k = 0.0000 0.5000 0.3066 ( 5612 PWs) bands (ev): -16.0200 -16.0200 -16.0200 -16.0200 -12.0490 -12.0490 -12.0490 -12.0490 -6.3693 -6.3693 -6.3693 -6.3693 -6.3005 -6.3005 -6.3005 -6.3005 -4.8031 -4.8031 -4.8031 -4.8031 -0.5396 -0.5396 -0.5396 -0.5396 -0.1458 -0.1458 -0.1458 -0.1458 0.0073 0.0073 0.0073 0.0073 5.9814 5.9814 5.9814 5.9814 6.8790 6.8790 6.8790 6.8790 k = 0.0000 0.5000 0.3246 ( 5610 PWs) bands (ev): -16.0180 -16.0180 -16.0180 -16.0180 -12.0447 -12.0447 -12.0447 -12.0447 -6.3646 -6.3646 -6.3646 -6.3646 -6.3065 -6.3065 -6.3065 -6.3065 -4.8178 -4.8178 -4.8178 -4.8178 -0.5541 -0.5541 -0.5541 -0.5541 -0.1549 -0.1549 -0.1549 -0.1549 0.0000 0.0000 0.0000 0.0000 6.0281 6.0281 6.0281 6.0281 6.8529 6.8529 6.8529 6.8529 k = 0.0000 0.5000 0.3426 ( 5606 PWs) bands (ev): -16.0160 -16.0160 -16.0160 -16.0160 -12.0404 -12.0404 -12.0404 -12.0404 -6.3598 -6.3598 -6.3598 -6.3598 -6.3126 -6.3126 -6.3126 -6.3126 -4.8325 -4.8325 -4.8325 -4.8325 -0.5724 -0.5724 -0.5724 -0.5724 -0.1626 -0.1626 -0.1626 -0.1626 -0.0040 -0.0040 -0.0040 -0.0040 6.0644 6.0644 6.0644 6.0644 6.8375 6.8375 6.8375 6.8375 k = 0.0000 0.5000 0.3607 ( 5614 PWs) bands (ev): -16.0139 -16.0139 -16.0139 -16.0139 -12.0361 -12.0361 -12.0361 -12.0361 -6.3551 -6.3551 -6.3551 -6.3551 -6.3188 -6.3188 -6.3188 -6.3188 -4.8472 -4.8472 -4.8472 -4.8472 -0.5939 -0.5939 -0.5939 -0.5939 -0.1694 -0.1694 -0.1694 -0.1694 -0.0049 -0.0049 -0.0049 -0.0049 6.0880 6.0880 6.0880 6.0880 6.8352 6.8352 6.8352 6.8352 k = 0.0000 0.5000 0.3787 ( 5618 PWs) bands (ev): -16.0119 -16.0119 -16.0119 -16.0119 -12.0318 -12.0318 -12.0318 -12.0318 -6.3505 -6.3505 -6.3505 -6.3505 -6.3249 -6.3249 -6.3249 -6.3249 -4.8617 -4.8617 -4.8617 -4.8617 -0.6180 -0.6180 -0.6180 -0.6180 -0.1756 -0.1756 -0.1756 -0.1756 -0.0027 -0.0027 -0.0027 -0.0027 6.0975 6.0975 6.0975 6.0975 6.8474 6.8474 6.8474 6.8474 k = 0.0000 0.5000 0.3967 ( 5620 PWs) bands (ev): -16.0099 -16.0099 -16.0099 -16.0099 -12.0275 -12.0275 -12.0275 -12.0275 -6.3461 -6.3461 -6.3461 -6.3461 -6.3308 -6.3308 -6.3308 -6.3308 -4.8759 -4.8759 -4.8759 -4.8759 -0.6438 -0.6438 -0.6438 -0.6438 -0.1818 -0.1818 -0.1818 -0.1818 0.0024 0.0024 0.0024 0.0024 6.0936 6.0936 6.0936 6.0936 6.8734 6.8734 6.8734 6.8734 k = 0.0000 0.5000 0.4147 ( 5612 PWs) bands (ev): -16.0079 -16.0079 -16.0079 -16.0079 -12.0233 -12.0233 -12.0233 -12.0233 -6.3430 -6.3430 -6.3430 -6.3430 -6.3354 -6.3354 -6.3354 -6.3354 -4.8897 -4.8897 -4.8897 -4.8897 -0.6706 -0.6706 -0.6706 -0.6706 -0.1882 -0.1882 -0.1882 -0.1882 0.0099 0.0099 0.0099 0.0099 6.0783 6.0783 6.0783 6.0783 6.9111 6.9111 6.9111 6.9111 k = 0.0000 0.5000 0.4328 ( 5608 PWs) bands (ev): -16.0059 -16.0059 -16.0059 -16.0059 -12.0192 -12.0192 -12.0192 -12.0192 -6.3454 -6.3454 -6.3454 -6.3454 -6.3345 -6.3345 -6.3345 -6.3345 -4.9032 -4.9032 -4.9032 -4.9032 -0.6979 -0.6979 -0.6979 -0.6979 -0.1947 -0.1947 -0.1947 -0.1947 0.0195 0.0195 0.0195 0.0195 6.0545 6.0545 6.0545 6.0545 6.9576 6.9576 6.9576 6.9576 k = 0.0000 0.5000 0.4508 ( 5616 PWs) bands (ev): -16.0040 -16.0040 -16.0040 -16.0040 -12.0151 -12.0151 -12.0151 -12.0151 -6.3507 -6.3507 -6.3507 -6.3507 -6.3307 -6.3307 -6.3307 -6.3307 -4.9161 -4.9161 -4.9161 -4.9161 -0.7250 -0.7250 -0.7250 -0.7250 -0.2015 -0.2015 -0.2015 -0.2015 0.0306 0.0306 0.0306 0.0306 6.0250 6.0250 6.0250 6.0250 7.0101 7.0101 7.0101 7.0101 k = 0.0000 0.5000 0.4688 ( 5612 PWs) bands (ev): -16.0022 -16.0022 -16.0022 -16.0022 -12.0112 -12.0112 -12.0112 -12.0112 -6.3563 -6.3563 -6.3563 -6.3563 -6.3265 -6.3265 -6.3265 -6.3265 -4.9285 -4.9285 -4.9285 -4.9285 -0.7515 -0.7515 -0.7515 -0.7515 -0.2084 -0.2084 -0.2084 -0.2084 0.0427 0.0427 0.0427 0.0427 5.9920 5.9920 5.9920 5.9920 7.0662 7.0662 7.0662 7.0662 k = 0.0000 0.5000 0.4869 ( 5612 PWs) bands (ev): -16.0005 -16.0005 -16.0005 -16.0005 -12.0075 -12.0075 -12.0075 -12.0075 -6.3618 -6.3618 -6.3618 -6.3618 -6.3225 -6.3225 -6.3225 -6.3225 -4.9402 -4.9402 -4.9402 -4.9402 -0.7771 -0.7771 -0.7771 -0.7771 -0.2152 -0.2152 -0.2152 -0.2152 0.0554 0.0554 0.0554 0.0554 5.9573 5.9573 5.9573 5.9573 7.1239 7.1239 7.1239 7.1239 k = 0.0000 0.5000 0.5049 ( 5620 PWs) bands (ev): -15.9988 -15.9988 -15.9988 -15.9988 -12.0040 -12.0040 -12.0040 -12.0040 -6.3670 -6.3670 -6.3670 -6.3670 -6.3186 -6.3186 -6.3186 -6.3186 -4.9513 -4.9513 -4.9513 -4.9513 -0.8014 -0.8014 -0.8014 -0.8014 -0.2220 -0.2220 -0.2220 -0.2220 0.0684 0.0684 0.0684 0.0684 5.9223 5.9223 5.9223 5.9223 7.1817 7.1817 7.1817 7.1817 k = 0.0000 0.5000 0.5229 ( 5616 PWs) bands (ev): -15.9973 -15.9973 -15.9973 -15.9973 -12.0007 -12.0007 -12.0007 -12.0007 -6.3720 -6.3720 -6.3720 -6.3720 -6.3150 -6.3150 -6.3150 -6.3150 -4.9615 -4.9615 -4.9615 -4.9615 -0.8243 -0.8243 -0.8243 -0.8243 -0.2284 -0.2284 -0.2284 -0.2284 0.0812 0.0812 0.0812 0.0812 5.8881 5.8881 5.8881 5.8881 7.2384 7.2384 7.2384 7.2384 k = 0.0000 0.5000 0.5410 ( 5612 PWs) bands (ev): -15.9959 -15.9959 -15.9959 -15.9959 -11.9976 -11.9976 -11.9976 -11.9976 -6.3766 -6.3766 -6.3766 -6.3766 -6.3116 -6.3116 -6.3116 -6.3116 -4.9710 -4.9710 -4.9710 -4.9710 -0.8455 -0.8455 -0.8455 -0.8455 -0.2346 -0.2346 -0.2346 -0.2346 0.0937 0.0937 0.0937 0.0937 5.8554 5.8554 5.8554 5.8554 7.2929 7.2929 7.2929 7.2929 k = 0.0000 0.5000 0.5590 ( 5614 PWs) bands (ev): -15.9946 -15.9946 -15.9946 -15.9946 -11.9948 -11.9948 -11.9948 -11.9948 -6.3808 -6.3808 -6.3808 -6.3808 -6.3085 -6.3085 -6.3085 -6.3085 -4.9795 -4.9795 -4.9795 -4.9795 -0.8648 -0.8648 -0.8648 -0.8648 -0.2403 -0.2403 -0.2403 -0.2403 0.1054 0.1054 0.1054 0.1054 5.8249 5.8249 5.8249 5.8249 7.3443 7.3443 7.3443 7.3443 k = 0.0000 0.5000 0.5770 ( 5620 PWs) bands (ev): -15.9934 -15.9934 -15.9934 -15.9934 -11.9923 -11.9923 -11.9923 -11.9923 -6.3847 -6.3847 -6.3847 -6.3847 -6.3056 -6.3056 -6.3056 -6.3056 -4.9872 -4.9872 -4.9872 -4.9872 -0.8821 -0.8821 -0.8821 -0.8821 -0.2456 -0.2456 -0.2456 -0.2456 0.1163 0.1163 0.1163 0.1163 5.7970 5.7970 5.7970 5.7970 7.3919 7.3919 7.3919 7.3919 k = 0.0000 0.5000 0.5951 ( 5624 PWs) bands (ev): -15.9924 -15.9924 -15.9924 -15.9924 -11.9901 -11.9901 -11.9901 -11.9901 -6.3881 -6.3881 -6.3881 -6.3881 -6.3032 -6.3032 -6.3032 -6.3032 -4.9940 -4.9940 -4.9940 -4.9940 -0.8973 -0.8973 -0.8973 -0.8973 -0.2502 -0.2502 -0.2502 -0.2502 0.1261 0.1261 0.1261 0.1261 5.7722 5.7722 5.7722 5.7722 7.4349 7.4349 7.4349 7.4349 k = 0.0000 0.5000 0.6131 ( 5638 PWs) bands (ev): -15.9915 -15.9915 -15.9915 -15.9915 -11.9882 -11.9882 -11.9882 -11.9882 -6.3910 -6.3910 -6.3910 -6.3910 -6.3011 -6.3011 -6.3011 -6.3011 -4.9997 -4.9997 -4.9997 -4.9997 -0.9104 -0.9104 -0.9104 -0.9104 -0.2543 -0.2543 -0.2543 -0.2543 0.1346 0.1346 0.1346 0.1346 5.7507 5.7507 5.7507 5.7507 7.4727 7.4727 7.4727 7.4727 k = 0.0000 0.5000 0.6311 ( 5638 PWs) bands (ev): -15.9907 -15.9907 -15.9907 -15.9907 -11.9866 -11.9866 -11.9866 -11.9866 -6.3934 -6.3934 -6.3934 -6.3934 -6.2993 -6.2993 -6.2993 -6.2993 -5.0045 -5.0045 -5.0045 -5.0045 -0.9211 -0.9211 -0.9211 -0.9211 -0.2576 -0.2576 -0.2576 -0.2576 0.1418 0.1418 0.1418 0.1418 5.7329 5.7329 5.7329 5.7329 7.5045 7.5045 7.5045 7.5045 k = 0.0000 0.5000 0.6492 ( 5630 PWs) bands (ev): -15.9902 -15.9902 -15.9902 -15.9902 -11.9854 -11.9854 -11.9854 -11.9854 -6.3953 -6.3953 -6.3953 -6.3953 -6.2979 -6.2979 -6.2979 -6.2979 -5.0082 -5.0082 -5.0082 -5.0082 -0.9295 -0.9295 -0.9295 -0.9295 -0.2603 -0.2603 -0.2603 -0.2603 0.1475 0.1475 0.1475 0.1475 5.7188 5.7188 5.7188 5.7188 7.5298 7.5298 7.5298 7.5298 k = 0.0000 0.5000 0.6672 ( 5624 PWs) bands (ev): -15.9897 -15.9897 -15.9897 -15.9897 -11.9845 -11.9845 -11.9845 -11.9845 -6.3967 -6.3967 -6.3967 -6.3967 -6.2969 -6.2969 -6.2969 -6.2969 -5.0108 -5.0108 -5.0108 -5.0108 -0.9356 -0.9356 -0.9356 -0.9356 -0.2622 -0.2622 -0.2622 -0.2622 0.1516 0.1516 0.1516 0.1516 5.7086 5.7086 5.7086 5.7086 7.5482 7.5482 7.5482 7.5482 k = 0.0000 0.5000 0.6852 ( 5624 PWs) bands (ev): -15.9895 -15.9895 -15.9895 -15.9895 -11.9839 -11.9839 -11.9839 -11.9839 -6.3975 -6.3975 -6.3975 -6.3975 -6.2963 -6.2963 -6.2963 -6.2963 -5.0124 -5.0124 -5.0124 -5.0124 -0.9392 -0.9392 -0.9392 -0.9392 -0.2633 -0.2633 -0.2633 -0.2633 0.1541 0.1541 0.1541 0.1541 5.7024 5.7024 5.7024 5.7024 7.5593 7.5593 7.5593 7.5593 k = 0.0000 0.5000 0.7033 ( 5620 PWs) bands (ev): -15.9894 -15.9894 -15.9894 -15.9894 -11.9838 -11.9838 -11.9838 -11.9838 -6.3978 -6.3978 -6.3978 -6.3978 -6.2961 -6.2961 -6.2961 -6.2961 -5.0130 -5.0130 -5.0130 -5.0130 -0.9404 -0.9404 -0.9404 -0.9404 -0.2637 -0.2637 -0.2637 -0.2637 0.1549 0.1549 0.1549 0.1549 5.7004 5.7004 5.7004 5.7004 7.5631 7.5631 7.5631 7.5631 k = 0.5000 0.5000-0.0000 ( 5652 PWs) bands (ev): -16.0286 -16.0286 -16.0286 -16.0286 -12.1458 -12.1458 -12.1458 -12.1458 -6.4037 -6.4037 -6.4037 -6.4037 -6.0595 -6.0595 -6.0595 -6.0595 -4.6348 -4.6348 -4.6348 -4.6348 -1.1646 -1.1646 -1.1646 -1.1646 0.0293 0.0293 0.0293 0.0293 0.3527 0.3527 0.3527 0.3527 6.6493 6.6493 6.6493 6.6493 7.0912 7.0912 7.0912 7.0912 k = 0.5000 0.5000 0.0180 ( 5652 PWs) bands (ev): -16.0285 -16.0285 -16.0285 -16.0285 -12.1455 -12.1455 -12.1455 -12.1455 -6.4041 -6.4041 -6.4041 -6.4041 -6.0595 -6.0595 -6.0595 -6.0595 -4.6358 -4.6358 -4.6358 -4.6358 -1.1632 -1.1632 -1.1632 -1.1632 0.0285 0.0285 0.0285 0.0285 0.3526 0.3526 0.3526 0.3526 6.6515 6.6515 6.6515 6.6515 7.0861 7.0861 7.0861 7.0861 k = 0.5000 0.5000 0.0361 ( 5660 PWs) bands (ev): -16.0283 -16.0283 -16.0283 -16.0283 -12.1447 -12.1447 -12.1447 -12.1447 -6.4056 -6.4056 -6.4056 -6.4056 -6.0593 -6.0593 -6.0593 -6.0593 -4.6387 -4.6387 -4.6387 -4.6387 -1.1591 -1.1591 -1.1591 -1.1591 0.0261 0.0261 0.0261 0.0261 0.3523 0.3523 0.3523 0.3523 6.6579 6.6579 6.6579 6.6579 7.0710 7.0710 7.0710 7.0710 k = 0.5000 0.5000 0.0541 ( 5624 PWs) bands (ev): -16.0279 -16.0279 -16.0279 -16.0279 -12.1434 -12.1434 -12.1434 -12.1434 -6.4079 -6.4079 -6.4079 -6.4079 -6.0590 -6.0590 -6.0590 -6.0590 -4.6435 -4.6435 -4.6435 -4.6435 -1.1522 -1.1522 -1.1522 -1.1522 0.0221 0.0221 0.0221 0.0221 0.3519 0.3519 0.3519 0.3519 6.6684 6.6684 6.6684 6.6684 7.0463 7.0463 7.0463 7.0463 k = 0.5000 0.5000 0.0721 ( 5612 PWs) bands (ev): -16.0275 -16.0275 -16.0275 -16.0275 -12.1416 -12.1416 -12.1416 -12.1416 -6.4112 -6.4112 -6.4112 -6.4112 -6.0585 -6.0585 -6.0585 -6.0585 -4.6501 -4.6501 -4.6501 -4.6501 -1.1426 -1.1426 -1.1426 -1.1426 0.0164 0.0164 0.0164 0.0164 0.3515 0.3515 0.3515 0.3515 6.6828 6.6828 6.6828 6.6828 7.0125 7.0125 7.0125 7.0125 k = 0.5000 0.5000 0.0902 ( 5612 PWs) bands (ev): -16.0269 -16.0269 -16.0269 -16.0269 -12.1393 -12.1393 -12.1393 -12.1393 -6.4153 -6.4153 -6.4153 -6.4153 -6.0579 -6.0579 -6.0579 -6.0579 -4.6586 -4.6586 -4.6586 -4.6586 -1.1305 -1.1305 -1.1305 -1.1305 0.0090 0.0090 0.0090 0.0090 0.3512 0.3512 0.3512 0.3512 6.7005 6.7005 6.7005 6.7005 6.9705 6.9705 6.9705 6.9705 k = 0.5000 0.5000 0.1082 ( 5612 PWs) bands (ev): -16.0261 -16.0261 -16.0261 -16.0261 -12.1365 -12.1365 -12.1365 -12.1365 -6.4204 -6.4204 -6.4204 -6.4204 -6.0572 -6.0572 -6.0572 -6.0572 -4.6688 -4.6688 -4.6688 -4.6688 -1.1158 -1.1158 -1.1158 -1.1158 -0.0002 -0.0002 -0.0002 -0.0002 0.3512 0.3512 0.3512 0.3512 6.7212 6.7212 6.7212 6.7212 6.9213 6.9213 6.9213 6.9213 k = 0.5000 0.5000 0.1262 ( 5612 PWs) bands (ev): -16.0253 -16.0253 -16.0253 -16.0253 -12.1332 -12.1332 -12.1332 -12.1332 -6.4264 -6.4264 -6.4264 -6.4264 -6.0564 -6.0564 -6.0564 -6.0564 -4.6806 -4.6806 -4.6806 -4.6806 -1.0987 -1.0987 -1.0987 -1.0987 -0.0111 -0.0111 -0.0111 -0.0111 0.3516 0.3516 0.3516 0.3516 6.7434 6.7434 6.7434 6.7434 6.8664 6.8664 6.8664 6.8664 k = 0.5000 0.5000 0.1443 ( 5628 PWs) bands (ev): -16.0244 -16.0244 -16.0244 -16.0244 -12.1295 -12.1295 -12.1295 -12.1295 -6.4331 -6.4331 -6.4331 -6.4331 -6.0555 -6.0555 -6.0555 -6.0555 -4.6938 -4.6938 -4.6938 -4.6938 -1.0794 -1.0794 -1.0794 -1.0794 -0.0237 -0.0237 -0.0237 -0.0237 0.3526 0.3526 0.3526 0.3526 6.7610 6.7610 6.7610 6.7610 6.8124 6.8124 6.8124 6.8124 k = 0.5000 0.5000 0.1623 ( 5620 PWs) bands (ev): -16.0233 -16.0233 -16.0233 -16.0233 -12.1253 -12.1253 -12.1253 -12.1253 -6.4407 -6.4407 -6.4407 -6.4407 -6.0545 -6.0545 -6.0545 -6.0545 -4.7085 -4.7085 -4.7085 -4.7085 -1.0579 -1.0579 -1.0579 -1.0579 -0.0379 -0.0379 -0.0379 -0.0379 0.3543 0.3543 0.3543 0.3543 6.7258 6.7258 6.7258 6.7258 6.8075 6.8075 6.8075 6.8075 k = 0.5000 0.5000 0.1803 ( 5612 PWs) bands (ev): -16.0221 -16.0221 -16.0221 -16.0221 -12.1208 -12.1208 -12.1208 -12.1208 -6.4490 -6.4490 -6.4490 -6.4490 -6.0534 -6.0534 -6.0534 -6.0534 -4.7244 -4.7244 -4.7244 -4.7244 -1.0345 -1.0345 -1.0345 -1.0345 -0.0537 -0.0537 -0.0537 -0.0537 0.3568 0.3568 0.3568 0.3568 6.6577 6.6577 6.6577 6.6577 6.8322 6.8322 6.8322 6.8322 k = 0.5000 0.5000 0.1984 ( 5624 PWs) bands (ev): -16.0209 -16.0209 -16.0209 -16.0209 -12.1158 -12.1158 -12.1158 -12.1158 -6.4580 -6.4580 -6.4580 -6.4580 -6.0522 -6.0522 -6.0522 -6.0522 -4.7415 -4.7415 -4.7415 -4.7415 -1.0094 -1.0094 -1.0094 -1.0094 -0.0708 -0.0708 -0.0708 -0.0708 0.3601 0.3601 0.3601 0.3601 6.5834 6.5834 6.5834 6.5834 6.8596 6.8596 6.8596 6.8596 k = 0.5000 0.5000 0.2164 ( 5632 PWs) bands (ev): -16.0195 -16.0195 -16.0195 -16.0195 -12.1105 -12.1105 -12.1105 -12.1105 -6.4676 -6.4676 -6.4676 -6.4676 -6.0509 -6.0509 -6.0509 -6.0509 -4.7595 -4.7595 -4.7595 -4.7595 -0.9826 -0.9826 -0.9826 -0.9826 -0.0891 -0.0891 -0.0891 -0.0891 0.3642 0.3642 0.3642 0.3642 6.5057 6.5057 6.5057 6.5057 6.8871 6.8871 6.8871 6.8871 k = 0.5000 0.5000 0.2344 ( 5632 PWs) bands (ev): -16.0181 -16.0181 -16.0181 -16.0181 -12.1049 -12.1049 -12.1049 -12.1049 -6.4778 -6.4778 -6.4778 -6.4778 -6.0495 -6.0495 -6.0495 -6.0495 -4.7783 -4.7783 -4.7783 -4.7783 -0.9544 -0.9544 -0.9544 -0.9544 -0.1083 -0.1083 -0.1083 -0.1083 0.3691 0.3691 0.3691 0.3691 6.4255 6.4255 6.4255 6.4255 6.9137 6.9137 6.9137 6.9137 k = 0.5000 0.5000 0.2525 ( 5628 PWs) bands (ev): -16.0166 -16.0166 -16.0166 -16.0166 -12.0989 -12.0989 -12.0989 -12.0989 -6.4886 -6.4886 -6.4886 -6.4886 -6.0481 -6.0481 -6.0481 -6.0481 -4.7978 -4.7978 -4.7978 -4.7978 -0.9251 -0.9251 -0.9251 -0.9251 -0.1283 -0.1283 -0.1283 -0.1283 0.3748 0.3748 0.3748 0.3748 6.3436 6.3436 6.3436 6.3436 6.9387 6.9387 6.9387 6.9387 k = 0.5000 0.5000 0.2705 ( 5604 PWs) bands (ev): -16.0150 -16.0150 -16.0150 -16.0150 -12.0928 -12.0928 -12.0928 -12.0928 -6.4999 -6.4999 -6.4999 -6.4999 -6.0466 -6.0466 -6.0466 -6.0466 -4.8178 -4.8178 -4.8178 -4.8178 -0.8948 -0.8948 -0.8948 -0.8948 -0.1486 -0.1486 -0.1486 -0.1486 0.3811 0.3811 0.3811 0.3811 6.2606 6.2606 6.2606 6.2606 6.9616 6.9616 6.9616 6.9616 k = 0.5000 0.5000 0.2885 ( 5596 PWs) bands (ev): -16.0134 -16.0134 -16.0134 -16.0134 -12.0864 -12.0864 -12.0864 -12.0864 -6.5115 -6.5115 -6.5115 -6.5115 -6.0450 -6.0450 -6.0450 -6.0450 -4.8382 -4.8382 -4.8382 -4.8382 -0.8639 -0.8639 -0.8639 -0.8639 -0.1691 -0.1691 -0.1691 -0.1691 0.3881 0.3881 0.3881 0.3881 6.1769 6.1769 6.1769 6.1769 6.9821 6.9821 6.9821 6.9821 k = 0.5000 0.5000 0.3066 ( 5612 PWs) bands (ev): -16.0118 -16.0118 -16.0118 -16.0118 -12.0798 -12.0798 -12.0798 -12.0798 -6.5235 -6.5235 -6.5235 -6.5235 -6.0435 -6.0435 -6.0435 -6.0435 -4.8589 -4.8589 -4.8589 -4.8589 -0.8326 -0.8326 -0.8326 -0.8326 -0.1894 -0.1894 -0.1894 -0.1894 0.3956 0.3956 0.3956 0.3956 6.0932 6.0932 6.0932 6.0932 6.9997 6.9997 6.9997 6.9997 k = 0.5000 0.5000 0.3246 ( 5612 PWs) bands (ev): -16.0101 -16.0101 -16.0101 -16.0101 -12.0731 -12.0731 -12.0731 -12.0731 -6.5357 -6.5357 -6.5357 -6.5357 -6.0419 -6.0419 -6.0419 -6.0419 -4.8797 -4.8797 -4.8797 -4.8797 -0.8013 -0.8013 -0.8013 -0.8013 -0.2092 -0.2092 -0.2092 -0.2092 0.4036 0.4036 0.4036 0.4036 6.0098 6.0098 6.0098 6.0098 7.0142 7.0142 7.0142 7.0142 k = 0.5000 0.5000 0.3426 ( 5616 PWs) bands (ev): -16.0084 -16.0084 -16.0084 -16.0084 -12.0663 -12.0663 -12.0663 -12.0663 -6.5482 -6.5482 -6.5482 -6.5482 -6.0403 -6.0403 -6.0403 -6.0403 -4.9005 -4.9005 -4.9005 -4.9005 -0.7702 -0.7702 -0.7702 -0.7702 -0.2282 -0.2282 -0.2282 -0.2282 0.4119 0.4119 0.4119 0.4119 5.9272 5.9272 5.9272 5.9272 7.0251 7.0251 7.0251 7.0251 k = 0.5000 0.5000 0.3607 ( 5608 PWs) bands (ev): -16.0067 -16.0067 -16.0067 -16.0067 -12.0594 -12.0594 -12.0594 -12.0594 -6.5607 -6.5607 -6.5607 -6.5607 -6.0386 -6.0386 -6.0386 -6.0386 -4.9210 -4.9210 -4.9210 -4.9210 -0.7399 -0.7399 -0.7399 -0.7399 -0.2459 -0.2459 -0.2459 -0.2459 0.4205 0.4205 0.4205 0.4205 5.8457 5.8457 5.8457 5.8457 7.0287 7.0287 7.0287 7.0287 k = 0.5000 0.5000 0.3787 ( 5608 PWs) bands (ev): -16.0051 -16.0051 -16.0051 -16.0051 -12.0525 -12.0525 -12.0525 -12.0525 -6.5732 -6.5732 -6.5732 -6.5732 -6.0370 -6.0370 -6.0370 -6.0370 -4.9413 -4.9413 -4.9413 -4.9413 -0.7108 -0.7108 -0.7108 -0.7108 -0.2620 -0.2620 -0.2620 -0.2620 0.4294 0.4294 0.4294 0.4294 5.7659 5.7659 5.7659 5.7659 6.9964 6.9964 6.9964 6.9964 k = 0.5000 0.5000 0.3967 ( 5600 PWs) bands (ev): -16.0034 -16.0034 -16.0034 -16.0034 -12.0457 -12.0457 -12.0457 -12.0457 -6.5857 -6.5857 -6.5857 -6.5857 -6.0354 -6.0354 -6.0354 -6.0354 -4.9612 -4.9612 -4.9612 -4.9612 -0.6834 -0.6834 -0.6834 -0.6834 -0.2758 -0.2758 -0.2758 -0.2758 0.4383 0.4383 0.4383 0.4383 5.6879 5.6879 5.6879 5.6879 6.9502 6.9502 6.9502 6.9502 k = 0.5000 0.5000 0.4147 ( 5600 PWs) bands (ev): -16.0017 -16.0017 -16.0017 -16.0017 -12.0389 -12.0389 -12.0389 -12.0389 -6.5981 -6.5981 -6.5981 -6.5981 -6.0338 -6.0338 -6.0338 -6.0338 -4.9806 -4.9806 -4.9806 -4.9806 -0.6584 -0.6584 -0.6584 -0.6584 -0.2869 -0.2869 -0.2869 -0.2869 0.4472 0.4472 0.4472 0.4472 5.6123 5.6123 5.6123 5.6123 6.9039 6.9039 6.9039 6.9039 k = 0.5000 0.5000 0.4328 ( 5600 PWs) bands (ev): -16.0001 -16.0001 -16.0001 -16.0001 -12.0323 -12.0323 -12.0323 -12.0323 -6.6102 -6.6102 -6.6102 -6.6102 -6.0322 -6.0322 -6.0322 -6.0322 -4.9993 -4.9993 -4.9993 -4.9993 -0.6366 -0.6366 -0.6366 -0.6366 -0.2947 -0.2947 -0.2947 -0.2947 0.4561 0.4561 0.4561 0.4561 5.5393 5.5393 5.5393 5.5393 6.8587 6.8587 6.8587 6.8587 k = 0.5000 0.5000 0.4508 ( 5600 PWs) bands (ev): -15.9985 -15.9985 -15.9985 -15.9985 -12.0259 -12.0259 -12.0259 -12.0259 -6.6220 -6.6220 -6.6220 -6.6220 -6.0307 -6.0307 -6.0307 -6.0307 -5.0173 -5.0173 -5.0173 -5.0173 -0.6184 -0.6184 -0.6184 -0.6184 -0.2987 -0.2987 -0.2987 -0.2987 0.4648 0.4648 0.4648 0.4648 5.4692 5.4692 5.4692 5.4692 6.8151 6.8151 6.8151 6.8151 k = 0.5000 0.5000 0.4688 ( 5600 PWs) bands (ev): -15.9970 -15.9970 -15.9970 -15.9970 -12.0196 -12.0196 -12.0196 -12.0196 -6.6334 -6.6334 -6.6334 -6.6334 -6.0293 -6.0293 -6.0293 -6.0293 -5.0345 -5.0345 -5.0345 -5.0345 -0.6044 -0.6044 -0.6044 -0.6044 -0.2984 -0.2984 -0.2984 -0.2984 0.4732 0.4732 0.4732 0.4732 5.4024 5.4024 5.4024 5.4024 6.7732 6.7732 6.7732 6.7732 k = 0.5000 0.5000 0.4869 ( 5600 PWs) bands (ev): -15.9956 -15.9956 -15.9956 -15.9956 -12.0136 -12.0136 -12.0136 -12.0136 -6.6443 -6.6443 -6.6443 -6.6443 -6.0279 -6.0279 -6.0279 -6.0279 -5.0508 -5.0508 -5.0508 -5.0508 -0.5948 -0.5948 -0.5948 -0.5948 -0.2940 -0.2940 -0.2940 -0.2940 0.4814 0.4814 0.4814 0.4814 5.3392 5.3392 5.3392 5.3392 6.7334 6.7334 6.7334 6.7334 k = 0.5000 0.5000 0.5049 ( 5596 PWs) bands (ev): -15.9942 -15.9942 -15.9942 -15.9942 -12.0080 -12.0080 -12.0080 -12.0080 -6.6547 -6.6547 -6.6547 -6.6547 -6.0266 -6.0266 -6.0266 -6.0266 -5.0661 -5.0661 -5.0661 -5.0661 -0.5891 -0.5891 -0.5891 -0.5891 -0.2858 -0.2858 -0.2858 -0.2858 0.4891 0.4891 0.4891 0.4891 5.2798 5.2798 5.2798 5.2798 6.6960 6.6960 6.6960 6.6960 k = 0.5000 0.5000 0.5229 ( 5580 PWs) bands (ev): -15.9929 -15.9929 -15.9929 -15.9929 -12.0026 -12.0026 -12.0026 -12.0026 -6.6645 -6.6645 -6.6645 -6.6645 -6.0254 -6.0254 -6.0254 -6.0254 -5.0802 -5.0802 -5.0802 -5.0802 -0.5868 -0.5868 -0.5868 -0.5868 -0.2747 -0.2747 -0.2747 -0.2747 0.4964 0.4964 0.4964 0.4964 5.2245 5.2245 5.2245 5.2245 6.6611 6.6611 6.6611 6.6611 k = 0.5000 0.5000 0.5410 ( 5580 PWs) bands (ev): -15.9918 -15.9918 -15.9918 -15.9918 -11.9977 -11.9977 -11.9977 -11.9977 -6.6736 -6.6736 -6.6736 -6.6736 -6.0242 -6.0242 -6.0242 -6.0242 -5.0933 -5.0933 -5.0933 -5.0933 -0.5870 -0.5870 -0.5870 -0.5870 -0.2617 -0.2617 -0.2617 -0.2617 0.5032 0.5032 0.5032 0.5032 5.1736 5.1736 5.1736 5.1736 6.6289 6.6289 6.6289 6.6289 k = 0.5000 0.5000 0.5590 ( 5588 PWs) bands (ev): -15.9907 -15.9907 -15.9907 -15.9907 -11.9931 -11.9931 -11.9931 -11.9931 -6.6819 -6.6819 -6.6819 -6.6819 -6.0232 -6.0232 -6.0232 -6.0232 -5.1051 -5.1051 -5.1051 -5.1051 -0.5890 -0.5890 -0.5890 -0.5890 -0.2478 -0.2478 -0.2478 -0.2478 0.5093 0.5093 0.5093 0.5093 5.1273 5.1273 5.1273 5.1273 6.5996 6.5996 6.5996 6.5996 k = 0.5000 0.5000 0.5770 ( 5596 PWs) bands (ev): -15.9897 -15.9897 -15.9897 -15.9897 -11.9890 -11.9890 -11.9890 -11.9890 -6.6893 -6.6893 -6.6893 -6.6893 -6.0223 -6.0223 -6.0223 -6.0223 -5.1157 -5.1157 -5.1157 -5.1157 -0.5920 -0.5920 -0.5920 -0.5920 -0.2337 -0.2337 -0.2337 -0.2337 0.5149 0.5149 0.5149 0.5149 5.0858 5.0858 5.0858 5.0858 6.5734 6.5734 6.5734 6.5734 k = 0.5000 0.5000 0.5951 ( 5584 PWs) bands (ev): -15.9889 -15.9889 -15.9889 -15.9889 -11.9854 -11.9854 -11.9854 -11.9854 -6.6959 -6.6959 -6.6959 -6.6959 -6.0214 -6.0214 -6.0214 -6.0214 -5.1249 -5.1249 -5.1249 -5.1249 -0.5954 -0.5954 -0.5954 -0.5954 -0.2203 -0.2203 -0.2203 -0.2203 0.5198 0.5198 0.5198 0.5198 5.0495 5.0495 5.0495 5.0495 6.5504 6.5504 6.5504 6.5504 k = 0.5000 0.5000 0.6131 ( 5584 PWs) bands (ev): -15.9881 -15.9881 -15.9881 -15.9881 -11.9823 -11.9823 -11.9823 -11.9823 -6.7016 -6.7016 -6.7016 -6.7016 -6.0207 -6.0207 -6.0207 -6.0207 -5.1329 -5.1329 -5.1329 -5.1329 -0.5989 -0.5989 -0.5989 -0.5989 -0.2081 -0.2081 -0.2081 -0.2081 0.5240 0.5240 0.5240 0.5240 5.0183 5.0183 5.0183 5.0183 6.5307 6.5307 6.5307 6.5307 k = 0.5000 0.5000 0.6311 ( 5584 PWs) bands (ev): -15.9875 -15.9875 -15.9875 -15.9875 -11.9797 -11.9797 -11.9797 -11.9797 -6.7063 -6.7063 -6.7063 -6.7063 -6.0202 -6.0202 -6.0202 -6.0202 -5.1394 -5.1394 -5.1394 -5.1394 -0.6021 -0.6021 -0.6021 -0.6021 -0.1975 -0.1975 -0.1975 -0.1975 0.5275 0.5275 0.5275 0.5275 4.9926 4.9926 4.9926 4.9926 6.5145 6.5145 6.5145 6.5145 k = 0.5000 0.5000 0.6492 ( 5568 PWs) bands (ev): -15.9870 -15.9870 -15.9870 -15.9870 -11.9777 -11.9777 -11.9777 -11.9777 -6.7100 -6.7100 -6.7100 -6.7100 -6.0197 -6.0197 -6.0197 -6.0197 -5.1445 -5.1445 -5.1445 -5.1445 -0.6048 -0.6048 -0.6048 -0.6048 -0.1889 -0.1889 -0.1889 -0.1889 0.5302 0.5302 0.5302 0.5302 4.9725 4.9725 4.9725 4.9725 6.5018 6.5018 6.5018 6.5018 k = 0.5000 0.5000 0.6672 ( 5580 PWs) bands (ev): -15.9867 -15.9867 -15.9867 -15.9867 -11.9763 -11.9763 -11.9763 -11.9763 -6.7127 -6.7127 -6.7127 -6.7127 -6.0194 -6.0194 -6.0194 -6.0194 -5.1481 -5.1481 -5.1481 -5.1481 -0.6068 -0.6068 -0.6068 -0.6068 -0.1827 -0.1827 -0.1827 -0.1827 0.5322 0.5322 0.5322 0.5322 4.9580 4.9580 4.9580 4.9580 6.4926 6.4926 6.4926 6.4926 k = 0.5000 0.5000 0.6852 ( 5580 PWs) bands (ev): -15.9865 -15.9865 -15.9865 -15.9865 -11.9754 -11.9754 -11.9754 -11.9754 -6.7143 -6.7143 -6.7143 -6.7143 -6.0192 -6.0192 -6.0192 -6.0192 -5.1503 -5.1503 -5.1503 -5.1503 -0.6081 -0.6081 -0.6081 -0.6081 -0.1788 -0.1788 -0.1788 -0.1788 0.5333 0.5333 0.5333 0.5333 4.9493 4.9493 4.9493 4.9493 6.4872 6.4872 6.4872 6.4872 k = 0.5000 0.5000 0.7033 ( 5600 PWs) bands (ev): -15.9864 -15.9864 -15.9864 -15.9864 -11.9751 -11.9751 -11.9751 -11.9751 -6.7148 -6.7148 -6.7148 -6.7148 -6.0191 -6.0191 -6.0191 -6.0191 -5.1511 -5.1511 -5.1511 -5.1511 -0.6085 -0.6085 -0.6085 -0.6085 -0.1775 -0.1775 -0.1775 -0.1775 0.5337 0.5337 0.5337 0.5337 4.9464 4.9464 4.9464 4.9464 6.4853 6.4853 6.4853 6.4853 Writing output data file H4BrN.save init_run : 0.35s CPU 0.62s WALL ( 1 calls) electrons : 106.64s CPU 109.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 106.64s CPU 109.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 316 calls) cegterg : 99.43s CPU 100.88s WALL ( 523 calls) Called by sum_band: Called by *egterg: h_psi : 52.80s CPU 54.06s WALL ( 8769 calls) s_psi : 1.31s CPU 1.29s WALL ( 8769 calls) g_psi : 0.22s CPU 0.22s WALL ( 7930 calls) cdiaghg : 38.91s CPU 38.82s WALL ( 8246 calls) cegterg:over : 4.27s CPU 4.29s WALL ( 7930 calls) cegterg:upda : 3.98s CPU 4.13s WALL ( 7930 calls) cegterg:last : 1.94s CPU 2.06s WALL ( 1156 calls) cdiaghg:chol : 2.10s CPU 2.12s WALL ( 8246 calls) cdiaghg:inve : 1.00s CPU 1.13s WALL ( 8246 calls) cdiaghg:para : 2.21s CPU 2.23s WALL ( 16492 calls) Called by h_psi: h_psi:vloc : 48.67s CPU 49.75s WALL ( 8769 calls) h_psi:vnl : 3.91s CPU 4.09s WALL ( 8769 calls) add_vuspsi : 1.44s CPU 1.53s WALL ( 8769 calls) General routines calbec : 2.45s CPU 2.54s WALL ( 8769 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 44.97s CPU 45.85s WALL ( 589648 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.22s WALL ( 632 calls) Parallel routines fft_scatter : 17.31s CPU 18.13s WALL ( 589671 calls) PWSCF : 2m 0.52s CPU 2m31.47s WALL This run was terminated on: 16: 5:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=