Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:17:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PH4I.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 985 735 114 Max 36 30 9 990 754 119 Sum 2561 2121 609 71097 53573 8349 bravais-lattice index = 14 lattice parameter (alat) = 12.0508 a.u. unit-cell volume = 1272.2509 (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 = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.050783 celldm(2)= 1.000000 celldm(3)= 0.726988 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 0.726988 ) 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 1.375539 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 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= 281 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0000000 0.0200000 -0.0000000), wk = 0.0035587 k( 3) = ( 0.0000000 0.0400000 -0.0000000), wk = 0.0035587 k( 4) = ( 0.0000000 0.0600000 -0.0000000), wk = 0.0035587 k( 5) = ( 0.0000000 0.0800000 -0.0000000), wk = 0.0035587 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0035587 k( 7) = ( 0.0000000 0.1200000 -0.0000000), wk = 0.0035587 k( 8) = ( 0.0000000 0.1400000 -0.0000000), wk = 0.0035587 k( 9) = ( 0.0000000 0.1600000 -0.0000000), wk = 0.0035587 k( 10) = ( 0.0000000 0.1800000 -0.0000000), wk = 0.0035587 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0035587 k( 12) = ( 0.0000000 0.2200000 -0.0000000), wk = 0.0035587 k( 13) = ( 0.0000000 0.2400000 -0.0000000), wk = 0.0035587 k( 14) = ( 0.0000000 0.2600000 -0.0000000), wk = 0.0035587 k( 15) = ( 0.0000000 0.2800000 -0.0000000), wk = 0.0035587 k( 16) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0035587 k( 17) = ( 0.0000000 0.3200000 -0.0000000), wk = 0.0035587 k( 18) = ( 0.0000000 0.3400000 -0.0000000), wk = 0.0035587 k( 19) = ( 0.0000000 0.3600000 -0.0000000), wk = 0.0035587 k( 20) = ( 0.0000000 0.3800000 -0.0000000), wk = 0.0035587 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0035587 k( 22) = ( 0.0000000 0.4200000 -0.0000000), wk = 0.0035587 k( 23) = ( 0.0000000 0.4400000 -0.0000000), wk = 0.0035587 k( 24) = ( 0.0000000 0.4600000 -0.0000000), wk = 0.0035587 k( 25) = ( 0.0000000 0.4800000 -0.0000000), wk = 0.0035587 k( 26) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035587 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035587 k( 28) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0035587 k( 29) = ( 0.0400000 0.5000000 -0.0000000), wk = 0.0035587 k( 30) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0035587 k( 31) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0035587 k( 32) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0035587 k( 33) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0035587 k( 34) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0035587 k( 35) = ( 0.1600000 0.5000000 -0.0000000), wk = 0.0035587 k( 36) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0035587 k( 37) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0035587 k( 38) = ( 0.2200000 0.5000000 -0.0000000), wk = 0.0035587 k( 39) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0035587 k( 40) = ( 0.2600000 0.5000000 -0.0000000), wk = 0.0035587 k( 41) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0035587 k( 42) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0035587 k( 43) = ( 0.3200000 0.5000000 -0.0000000), wk = 0.0035587 k( 44) = ( 0.3400000 0.5000000 -0.0000000), wk = 0.0035587 k( 45) = ( 0.3600000 0.5000000 -0.0000000), wk = 0.0035587 k( 46) = ( 0.3800000 0.5000000 -0.0000000), wk = 0.0035587 k( 47) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0035587 k( 48) = ( 0.4200000 0.5000000 -0.0000000), wk = 0.0035587 k( 49) = ( 0.4400000 0.5000000 -0.0000000), wk = 0.0035587 k( 50) = ( 0.4600000 0.5000000 -0.0000000), wk = 0.0035587 k( 51) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0035587 k( 52) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035587 k( 53) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035587 k( 54) = ( 0.4857143 0.4857143 -0.0000000), wk = 0.0035587 k( 55) = ( 0.4714286 0.4714286 -0.0000000), wk = 0.0035587 k( 56) = ( 0.4571429 0.4571429 -0.0000000), wk = 0.0035587 k( 57) = ( 0.4428571 0.4428571 -0.0000000), wk = 0.0035587 k( 58) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0035587 k( 59) = ( 0.4142857 0.4142857 -0.0000000), wk = 0.0035587 k( 60) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0035587 k( 61) = ( 0.3857143 0.3857143 -0.0000000), wk = 0.0035587 k( 62) = ( 0.3714286 0.3714286 -0.0000000), wk = 0.0035587 k( 63) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0035587 k( 64) = ( 0.3428571 0.3428571 -0.0000000), wk = 0.0035587 k( 65) = ( 0.3285714 0.3285714 -0.0000000), wk = 0.0035587 k( 66) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0035587 k( 67) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0035587 k( 68) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0035587 k( 69) = ( 0.2714286 0.2714286 -0.0000000), wk = 0.0035587 k( 70) = ( 0.2571429 0.2571429 -0.0000000), wk = 0.0035587 k( 71) = ( 0.2428571 0.2428571 -0.0000000), wk = 0.0035587 k( 72) = ( 0.2285714 0.2285714 -0.0000000), wk = 0.0035587 k( 73) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0035587 k( 74) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0035587 k( 75) = ( 0.1857143 0.1857143 -0.0000000), wk = 0.0035587 k( 76) = ( 0.1714286 0.1714286 -0.0000000), wk = 0.0035587 k( 77) = ( 0.1571429 0.1571429 -0.0000000), wk = 0.0035587 k( 78) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0035587 k( 79) = ( 0.1285714 0.1285714 -0.0000000), wk = 0.0035587 k( 80) = ( 0.1142857 0.1142857 -0.0000000), wk = 0.0035587 k( 81) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0035587 k( 82) = ( 0.0857143 0.0857143 -0.0000000), wk = 0.0035587 k( 83) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0035587 k( 84) = ( 0.0571429 0.0571429 -0.0000000), wk = 0.0035587 k( 85) = ( 0.0428571 0.0428571 -0.0000000), wk = 0.0035587 k( 86) = ( 0.0285714 0.0285714 -0.0000000), wk = 0.0035587 k( 87) = ( 0.0142857 0.0142857 -0.0000000), wk = 0.0035587 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 90) = ( 0.0000000 0.0000000 0.0202285), wk = 0.0035587 k( 91) = ( 0.0000000 0.0000000 0.0404570), wk = 0.0035587 k( 92) = ( 0.0000000 0.0000000 0.0606856), wk = 0.0035587 k( 93) = ( 0.0000000 0.0000000 0.0809141), wk = 0.0035587 k( 94) = ( 0.0000000 0.0000000 0.1011426), wk = 0.0035587 k( 95) = ( 0.0000000 0.0000000 0.1213711), wk = 0.0035587 k( 96) = ( 0.0000000 0.0000000 0.1415996), wk = 0.0035587 k( 97) = ( 0.0000000 0.0000000 0.1618281), wk = 0.0035587 k( 98) = ( 0.0000000 0.0000000 0.1820567), wk = 0.0035587 k( 99) = ( 0.0000000 0.0000000 0.2022852), wk = 0.0035587 k( 100) = ( 0.0000000 0.0000000 0.2225137), wk = 0.0035587 k( 101) = ( 0.0000000 0.0000000 0.2427422), wk = 0.0035587 k( 102) = ( 0.0000000 0.0000000 0.2629707), wk = 0.0035587 k( 103) = ( 0.0000000 0.0000000 0.2831993), wk = 0.0035587 k( 104) = ( 0.0000000 0.0000000 0.3034278), wk = 0.0035587 k( 105) = ( 0.0000000 0.0000000 0.3236563), wk = 0.0035587 k( 106) = ( 0.0000000 0.0000000 0.3438848), wk = 0.0035587 k( 107) = ( 0.0000000 0.0000000 0.3641133), wk = 0.0035587 k( 108) = ( 0.0000000 0.0000000 0.3843418), wk = 0.0035587 k( 109) = ( 0.0000000 0.0000000 0.4045704), wk = 0.0035587 k( 110) = ( 0.0000000 0.0000000 0.4247989), wk = 0.0035587 k( 111) = ( 0.0000000 0.0000000 0.4450274), wk = 0.0035587 k( 112) = ( 0.0000000 0.0000000 0.4652559), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 0.4854844), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 0.5057130), wk = 0.0035587 k( 115) = ( 0.0000000 0.0000000 0.5259415), wk = 0.0035587 k( 116) = ( 0.0000000 0.0000000 0.5461700), wk = 0.0035587 k( 117) = ( 0.0000000 0.0000000 0.5663985), wk = 0.0035587 k( 118) = ( 0.0000000 0.0000000 0.5866270), wk = 0.0035587 k( 119) = ( 0.0000000 0.0000000 0.6068556), wk = 0.0035587 k( 120) = ( 0.0000000 0.0000000 0.6270841), wk = 0.0035587 k( 121) = ( 0.0000000 0.0000000 0.6473126), wk = 0.0035587 k( 122) = ( 0.0000000 0.0000000 0.6675411), wk = 0.0035587 k( 123) = ( 0.0000000 0.0000000 0.6877696), wk = 0.0035587 k( 124) = ( 0.0000000 0.0000000 0.6877696), wk = 0.0035587 k( 125) = ( 0.0000000 0.0200000 0.6877696), wk = 0.0035587 k( 126) = ( 0.0000000 0.0400000 0.6877696), wk = 0.0035587 k( 127) = ( 0.0000000 0.0600000 0.6877696), wk = 0.0035587 k( 128) = ( 0.0000000 0.0800000 0.6877696), wk = 0.0035587 k( 129) = ( 0.0000000 0.1000000 0.6877696), wk = 0.0035587 k( 130) = ( 0.0000000 0.1200000 0.6877696), wk = 0.0035587 k( 131) = ( 0.0000000 0.1400000 0.6877696), wk = 0.0035587 k( 132) = ( 0.0000000 0.1600000 0.6877696), wk = 0.0035587 k( 133) = ( 0.0000000 0.1800000 0.6877696), wk = 0.0035587 k( 134) = ( 0.0000000 0.2000000 0.6877696), wk = 0.0035587 k( 135) = ( 0.0000000 0.2200000 0.6877696), wk = 0.0035587 k( 136) = ( 0.0000000 0.2400000 0.6877696), wk = 0.0035587 k( 137) = ( 0.0000000 0.2600000 0.6877696), wk = 0.0035587 k( 138) = ( 0.0000000 0.2800000 0.6877696), wk = 0.0035587 k( 139) = ( 0.0000000 0.3000000 0.6877696), wk = 0.0035587 k( 140) = ( 0.0000000 0.3200000 0.6877696), wk = 0.0035587 k( 141) = ( 0.0000000 0.3400000 0.6877696), wk = 0.0035587 k( 142) = ( 0.0000000 0.3600000 0.6877696), wk = 0.0035587 k( 143) = ( 0.0000000 0.3800000 0.6877696), wk = 0.0035587 k( 144) = ( 0.0000000 0.4000000 0.6877696), wk = 0.0035587 k( 145) = ( 0.0000000 0.4200000 0.6877696), wk = 0.0035587 k( 146) = ( 0.0000000 0.4400000 0.6877696), wk = 0.0035587 k( 147) = ( 0.0000000 0.4600000 0.6877696), wk = 0.0035587 k( 148) = ( 0.0000000 0.4800000 0.6877696), wk = 0.0035587 k( 149) = ( 0.0000000 0.5000000 0.6877696), wk = 0.0035587 k( 150) = ( 0.0000000 0.5000000 0.6877696), wk = 0.0035587 k( 151) = ( 0.0200000 0.5000000 0.6877696), wk = 0.0035587 k( 152) = ( 0.0400000 0.5000000 0.6877696), wk = 0.0035587 k( 153) = ( 0.0600000 0.5000000 0.6877696), wk = 0.0035587 k( 154) = ( 0.0800000 0.5000000 0.6877696), wk = 0.0035587 k( 155) = ( 0.1000000 0.5000000 0.6877696), wk = 0.0035587 k( 156) = ( 0.1200000 0.5000000 0.6877696), wk = 0.0035587 k( 157) = ( 0.1400000 0.5000000 0.6877696), wk = 0.0035587 k( 158) = ( 0.1600000 0.5000000 0.6877696), wk = 0.0035587 k( 159) = ( 0.1800000 0.5000000 0.6877696), wk = 0.0035587 k( 160) = ( 0.2000000 0.5000000 0.6877696), wk = 0.0035587 k( 161) = ( 0.2200000 0.5000000 0.6877696), wk = 0.0035587 k( 162) = ( 0.2400000 0.5000000 0.6877696), wk = 0.0035587 k( 163) = ( 0.2600000 0.5000000 0.6877696), wk = 0.0035587 k( 164) = ( 0.2800000 0.5000000 0.6877696), wk = 0.0035587 k( 165) = ( 0.3000000 0.5000000 0.6877696), wk = 0.0035587 k( 166) = ( 0.3200000 0.5000000 0.6877696), wk = 0.0035587 k( 167) = ( 0.3400000 0.5000000 0.6877696), wk = 0.0035587 k( 168) = ( 0.3600000 0.5000000 0.6877696), wk = 0.0035587 k( 169) = ( 0.3800000 0.5000000 0.6877696), wk = 0.0035587 k( 170) = ( 0.4000000 0.5000000 0.6877696), wk = 0.0035587 k( 171) = ( 0.4200000 0.5000000 0.6877696), wk = 0.0035587 k( 172) = ( 0.4400000 0.5000000 0.6877696), wk = 0.0035587 k( 173) = ( 0.4600000 0.5000000 0.6877696), wk = 0.0035587 k( 174) = ( 0.4800000 0.5000000 0.6877696), wk = 0.0035587 k( 175) = ( 0.5000000 0.5000000 0.6877696), wk = 0.0035587 k( 176) = ( 0.5000000 0.5000000 0.6877696), wk = 0.0035587 k( 177) = ( 0.4857143 0.4857143 0.6877696), wk = 0.0035587 k( 178) = ( 0.4714286 0.4714286 0.6877696), wk = 0.0035587 k( 179) = ( 0.4571429 0.4571429 0.6877696), wk = 0.0035587 k( 180) = ( 0.4428571 0.4428571 0.6877696), wk = 0.0035587 k( 181) = ( 0.4285714 0.4285714 0.6877696), wk = 0.0035587 k( 182) = ( 0.4142857 0.4142857 0.6877696), wk = 0.0035587 k( 183) = ( 0.4000000 0.4000000 0.6877696), wk = 0.0035587 k( 184) = ( 0.3857143 0.3857143 0.6877696), wk = 0.0035587 k( 185) = ( 0.3714286 0.3714286 0.6877696), wk = 0.0035587 k( 186) = ( 0.3571429 0.3571429 0.6877696), wk = 0.0035587 k( 187) = ( 0.3428571 0.3428571 0.6877696), wk = 0.0035587 k( 188) = ( 0.3285714 0.3285714 0.6877696), wk = 0.0035587 k( 189) = ( 0.3142857 0.3142857 0.6877696), wk = 0.0035587 k( 190) = ( 0.3000000 0.3000000 0.6877696), wk = 0.0035587 k( 191) = ( 0.2857143 0.2857143 0.6877696), wk = 0.0035587 k( 192) = ( 0.2714286 0.2714286 0.6877696), wk = 0.0035587 k( 193) = ( 0.2571429 0.2571429 0.6877696), wk = 0.0035587 k( 194) = ( 0.2428571 0.2428571 0.6877696), wk = 0.0035587 k( 195) = ( 0.2285714 0.2285714 0.6877696), wk = 0.0035587 k( 196) = ( 0.2142857 0.2142857 0.6877696), wk = 0.0035587 k( 197) = ( 0.2000000 0.2000000 0.6877696), wk = 0.0035587 k( 198) = ( 0.1857143 0.1857143 0.6877696), wk = 0.0035587 k( 199) = ( 0.1714286 0.1714286 0.6877696), wk = 0.0035587 k( 200) = ( 0.1571429 0.1571429 0.6877696), wk = 0.0035587 k( 201) = ( 0.1428571 0.1428571 0.6877696), wk = 0.0035587 k( 202) = ( 0.1285714 0.1285714 0.6877696), wk = 0.0035587 k( 203) = ( 0.1142857 0.1142857 0.6877696), wk = 0.0035587 k( 204) = ( 0.1000000 0.1000000 0.6877696), wk = 0.0035587 k( 205) = ( 0.0857143 0.0857143 0.6877696), wk = 0.0035587 k( 206) = ( 0.0714286 0.0714286 0.6877696), wk = 0.0035587 k( 207) = ( 0.0571429 0.0571429 0.6877696), wk = 0.0035587 k( 208) = ( 0.0428571 0.0428571 0.6877696), wk = 0.0035587 k( 209) = ( 0.0285714 0.0285714 0.6877696), wk = 0.0035587 k( 210) = ( 0.0142857 0.0142857 0.6877696), wk = 0.0035587 k( 211) = ( 0.0000000 0.0000000 0.6877696), wk = 0.0035587 k( 212) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035587 k( 213) = ( 0.0000000 0.5000000 0.0202285), wk = 0.0035587 k( 214) = ( 0.0000000 0.5000000 0.0404570), wk = 0.0035587 k( 215) = ( 0.0000000 0.5000000 0.0606856), wk = 0.0035587 k( 216) = ( 0.0000000 0.5000000 0.0809141), wk = 0.0035587 k( 217) = ( 0.0000000 0.5000000 0.1011426), wk = 0.0035587 k( 218) = ( 0.0000000 0.5000000 0.1213711), wk = 0.0035587 k( 219) = ( 0.0000000 0.5000000 0.1415996), wk = 0.0035587 k( 220) = ( 0.0000000 0.5000000 0.1618281), wk = 0.0035587 k( 221) = ( 0.0000000 0.5000000 0.1820567), wk = 0.0035587 k( 222) = ( 0.0000000 0.5000000 0.2022852), wk = 0.0035587 k( 223) = ( 0.0000000 0.5000000 0.2225137), wk = 0.0035587 k( 224) = ( 0.0000000 0.5000000 0.2427422), wk = 0.0035587 k( 225) = ( 0.0000000 0.5000000 0.2629707), wk = 0.0035587 k( 226) = ( 0.0000000 0.5000000 0.2831993), wk = 0.0035587 k( 227) = ( 0.0000000 0.5000000 0.3034278), wk = 0.0035587 k( 228) = ( 0.0000000 0.5000000 0.3236563), wk = 0.0035587 k( 229) = ( 0.0000000 0.5000000 0.3438848), wk = 0.0035587 k( 230) = ( 0.0000000 0.5000000 0.3641133), wk = 0.0035587 k( 231) = ( 0.0000000 0.5000000 0.3843418), wk = 0.0035587 k( 232) = ( 0.0000000 0.5000000 0.4045704), wk = 0.0035587 k( 233) = ( 0.0000000 0.5000000 0.4247989), wk = 0.0035587 k( 234) = ( 0.0000000 0.5000000 0.4450274), wk = 0.0035587 k( 235) = ( 0.0000000 0.5000000 0.4652559), wk = 0.0035587 k( 236) = ( 0.0000000 0.5000000 0.4854844), wk = 0.0035587 k( 237) = ( 0.0000000 0.5000000 0.5057130), wk = 0.0035587 k( 238) = ( 0.0000000 0.5000000 0.5259415), wk = 0.0035587 k( 239) = ( 0.0000000 0.5000000 0.5461700), wk = 0.0035587 k( 240) = ( 0.0000000 0.5000000 0.5663985), wk = 0.0035587 k( 241) = ( 0.0000000 0.5000000 0.5866270), wk = 0.0035587 k( 242) = ( 0.0000000 0.5000000 0.6068556), wk = 0.0035587 k( 243) = ( 0.0000000 0.5000000 0.6270841), wk = 0.0035587 k( 244) = ( 0.0000000 0.5000000 0.6473126), wk = 0.0035587 k( 245) = ( 0.0000000 0.5000000 0.6675411), wk = 0.0035587 k( 246) = ( 0.0000000 0.5000000 0.6877696), wk = 0.0035587 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035587 k( 248) = ( 0.5000000 0.5000000 0.0202285), wk = 0.0035587 k( 249) = ( 0.5000000 0.5000000 0.0404570), wk = 0.0035587 k( 250) = ( 0.5000000 0.5000000 0.0606856), wk = 0.0035587 k( 251) = ( 0.5000000 0.5000000 0.0809141), wk = 0.0035587 k( 252) = ( 0.5000000 0.5000000 0.1011426), wk = 0.0035587 k( 253) = ( 0.5000000 0.5000000 0.1213711), wk = 0.0035587 k( 254) = ( 0.5000000 0.5000000 0.1415996), wk = 0.0035587 k( 255) = ( 0.5000000 0.5000000 0.1618281), wk = 0.0035587 k( 256) = ( 0.5000000 0.5000000 0.1820567), wk = 0.0035587 k( 257) = ( 0.5000000 0.5000000 0.2022852), wk = 0.0035587 k( 258) = ( 0.5000000 0.5000000 0.2225137), wk = 0.0035587 k( 259) = ( 0.5000000 0.5000000 0.2427422), wk = 0.0035587 k( 260) = ( 0.5000000 0.5000000 0.2629707), wk = 0.0035587 k( 261) = ( 0.5000000 0.5000000 0.2831993), wk = 0.0035587 k( 262) = ( 0.5000000 0.5000000 0.3034278), wk = 0.0035587 k( 263) = ( 0.5000000 0.5000000 0.3236563), wk = 0.0035587 k( 264) = ( 0.5000000 0.5000000 0.3438848), wk = 0.0035587 k( 265) = ( 0.5000000 0.5000000 0.3641133), wk = 0.0035587 k( 266) = ( 0.5000000 0.5000000 0.3843418), wk = 0.0035587 k( 267) = ( 0.5000000 0.5000000 0.4045704), wk = 0.0035587 k( 268) = ( 0.5000000 0.5000000 0.4247989), wk = 0.0035587 k( 269) = ( 0.5000000 0.5000000 0.4450274), wk = 0.0035587 k( 270) = ( 0.5000000 0.5000000 0.4652559), wk = 0.0035587 k( 271) = ( 0.5000000 0.5000000 0.4854844), wk = 0.0035587 k( 272) = ( 0.5000000 0.5000000 0.5057130), wk = 0.0035587 k( 273) = ( 0.5000000 0.5000000 0.5259415), wk = 0.0035587 k( 274) = ( 0.5000000 0.5000000 0.5461700), wk = 0.0035587 k( 275) = ( 0.5000000 0.5000000 0.5663985), wk = 0.0035587 k( 276) = ( 0.5000000 0.5000000 0.5866270), wk = 0.0035587 k( 277) = ( 0.5000000 0.5000000 0.6068556), wk = 0.0035587 k( 278) = ( 0.5000000 0.5000000 0.6270841), wk = 0.0035587 k( 279) = ( 0.5000000 0.5000000 0.6473126), wk = 0.0035587 k( 280) = ( 0.5000000 0.5000000 0.6675411), wk = 0.0035587 k( 281) = ( 0.5000000 0.5000000 0.6877696), wk = 0.0035587 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0000000 0.0200000 -0.0000000), wk = 0.0035587 k( 3) = ( 0.0000000 0.0400000 -0.0000000), wk = 0.0035587 k( 4) = ( 0.0000000 0.0600000 0.0000000), wk = 0.0035587 k( 5) = ( 0.0000000 0.0800000 -0.0000000), wk = 0.0035587 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0035587 k( 7) = ( 0.0000000 0.1200000 0.0000000), wk = 0.0035587 k( 8) = ( 0.0000000 0.1400000 0.0000000), wk = 0.0035587 k( 9) = ( 0.0000000 0.1600000 -0.0000000), wk = 0.0035587 k( 10) = ( 0.0000000 0.1800000 0.0000000), wk = 0.0035587 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0035587 k( 12) = ( 0.0000000 0.2200000 0.0000000), wk = 0.0035587 k( 13) = ( 0.0000000 0.2400000 0.0000000), wk = 0.0035587 k( 14) = ( 0.0000000 0.2600000 -0.0000000), wk = 0.0035587 k( 15) = ( 0.0000000 0.2800000 0.0000000), wk = 0.0035587 k( 16) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0035587 k( 17) = ( 0.0000000 0.3200000 -0.0000000), wk = 0.0035587 k( 18) = ( 0.0000000 0.3400000 0.0000000), wk = 0.0035587 k( 19) = ( 0.0000000 0.3600000 0.0000000), wk = 0.0035587 k( 20) = ( 0.0000000 0.3800000 0.0000000), wk = 0.0035587 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0035587 k( 22) = ( 0.0000000 0.4200000 0.0000000), wk = 0.0035587 k( 23) = ( 0.0000000 0.4400000 0.0000000), wk = 0.0035587 k( 24) = ( 0.0000000 0.4600000 -0.0000000), wk = 0.0035587 k( 25) = ( 0.0000000 0.4800000 0.0000000), wk = 0.0035587 k( 26) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035587 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035587 k( 28) = ( 0.0200000 0.5000000 -0.0000000), wk = 0.0035587 k( 29) = ( 0.0400000 0.5000000 0.0000000), wk = 0.0035587 k( 30) = ( 0.0600000 0.5000000 -0.0000000), wk = 0.0035587 k( 31) = ( 0.0800000 0.5000000 -0.0000000), wk = 0.0035587 k( 32) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0035587 k( 33) = ( 0.1200000 0.5000000 -0.0000000), wk = 0.0035587 k( 34) = ( 0.1400000 0.5000000 -0.0000000), wk = 0.0035587 k( 35) = ( 0.1600000 0.5000000 0.0000000), wk = 0.0035587 k( 36) = ( 0.1800000 0.5000000 -0.0000000), wk = 0.0035587 k( 37) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0035587 k( 38) = ( 0.2200000 0.5000000 0.0000000), wk = 0.0035587 k( 39) = ( 0.2400000 0.5000000 -0.0000000), wk = 0.0035587 k( 40) = ( 0.2600000 0.5000000 0.0000000), wk = 0.0035587 k( 41) = ( 0.2800000 0.5000000 -0.0000000), wk = 0.0035587 k( 42) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0035587 k( 43) = ( 0.3200000 0.5000000 -0.0000000), wk = 0.0035587 k( 44) = ( 0.3400000 0.5000000 0.0000000), wk = 0.0035587 k( 45) = ( 0.3600000 0.5000000 -0.0000000), wk = 0.0035587 k( 46) = ( 0.3800000 0.5000000 0.0000000), wk = 0.0035587 k( 47) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0035587 k( 48) = ( 0.4200000 0.5000000 -0.0000000), wk = 0.0035587 k( 49) = ( 0.4400000 0.5000000 -0.0000000), wk = 0.0035587 k( 50) = ( 0.4600000 0.5000000 0.0000000), wk = 0.0035587 k( 51) = ( 0.4800000 0.5000000 -0.0000000), wk = 0.0035587 k( 52) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035587 k( 53) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035587 k( 54) = ( 0.4857143 0.4857143 -0.0000000), wk = 0.0035587 k( 55) = ( 0.4714286 0.4714286 0.0000000), wk = 0.0035587 k( 56) = ( 0.4571429 0.4571429 0.0000000), wk = 0.0035587 k( 57) = ( 0.4428571 0.4428571 0.0000000), wk = 0.0035587 k( 58) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0035587 k( 59) = ( 0.4142857 0.4142857 0.0000000), wk = 0.0035587 k( 60) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0035587 k( 61) = ( 0.3857143 0.3857143 0.0000000), wk = 0.0035587 k( 62) = ( 0.3714286 0.3714286 -0.0000000), wk = 0.0035587 k( 63) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0035587 k( 64) = ( 0.3428571 0.3428571 0.0000000), wk = 0.0035587 k( 65) = ( 0.3285714 0.3285714 0.0000000), wk = 0.0035587 k( 66) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0035587 k( 67) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0035587 k( 68) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0035587 k( 69) = ( 0.2714286 0.2714286 0.0000000), wk = 0.0035587 k( 70) = ( 0.2571429 0.2571429 0.0000000), wk = 0.0035587 k( 71) = ( 0.2428571 0.2428571 0.0000000), wk = 0.0035587 k( 72) = ( 0.2285714 0.2285714 0.0000000), wk = 0.0035587 k( 73) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0035587 k( 74) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0035587 k( 75) = ( 0.1857143 0.1857143 0.0000000), wk = 0.0035587 k( 76) = ( 0.1714286 0.1714286 0.0000000), wk = 0.0035587 k( 77) = ( 0.1571429 0.1571429 -0.0000000), wk = 0.0035587 k( 78) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0035587 k( 79) = ( 0.1285714 0.1285714 0.0000000), wk = 0.0035587 k( 80) = ( 0.1142857 0.1142857 -0.0000000), wk = 0.0035587 k( 81) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0035587 k( 82) = ( 0.0857143 0.0857143 -0.0000000), wk = 0.0035587 k( 83) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0035587 k( 84) = ( 0.0571429 0.0571429 0.0000000), wk = 0.0035587 k( 85) = ( 0.0428571 0.0428571 0.0000000), wk = 0.0035587 k( 86) = ( 0.0285714 0.0285714 0.0000000), wk = 0.0035587 k( 87) = ( 0.0142857 0.0142857 0.0000000), wk = 0.0035587 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 90) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0035587 k( 91) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0035587 k( 92) = ( 0.0000000 0.0000000 0.0441177), wk = 0.0035587 k( 93) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0035587 k( 94) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0035587 k( 95) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0035587 k( 96) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0035587 k( 97) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0035587 k( 98) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0035587 k( 99) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0035587 k( 100) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0035587 k( 101) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0035587 k( 102) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0035587 k( 103) = ( 0.0000000 0.0000000 0.2058824), wk = 0.0035587 k( 104) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0035587 k( 105) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0035587 k( 106) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035587 k( 107) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0035587 k( 108) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0035587 k( 109) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0035587 k( 110) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0035587 k( 111) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0035587 k( 112) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0035587 k( 115) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0035587 k( 116) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0035587 k( 117) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0035587 k( 118) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0035587 k( 119) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0035587 k( 120) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0035587 k( 121) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0035587 k( 122) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0035587 k( 123) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 124) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 125) = ( 0.0000000 0.0200000 0.5000000), wk = 0.0035587 k( 126) = ( 0.0000000 0.0400000 0.5000000), wk = 0.0035587 k( 127) = ( 0.0000000 0.0600000 0.5000000), wk = 0.0035587 k( 128) = ( 0.0000000 0.0800000 0.5000000), wk = 0.0035587 k( 129) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0035587 k( 130) = ( 0.0000000 0.1200000 0.5000000), wk = 0.0035587 k( 131) = ( 0.0000000 0.1400000 0.5000000), wk = 0.0035587 k( 132) = ( 0.0000000 0.1600000 0.5000000), wk = 0.0035587 k( 133) = ( 0.0000000 0.1800000 0.5000000), wk = 0.0035587 k( 134) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0035587 k( 135) = ( 0.0000000 0.2200000 0.5000000), wk = 0.0035587 k( 136) = ( 0.0000000 0.2400000 0.5000000), wk = 0.0035587 k( 137) = ( 0.0000000 0.2600000 0.5000000), wk = 0.0035587 k( 138) = ( 0.0000000 0.2800000 0.5000000), wk = 0.0035587 k( 139) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0035587 k( 140) = ( 0.0000000 0.3200000 0.5000000), wk = 0.0035587 k( 141) = ( 0.0000000 0.3400000 0.5000000), wk = 0.0035587 k( 142) = ( 0.0000000 0.3600000 0.5000000), wk = 0.0035587 k( 143) = ( 0.0000000 0.3800000 0.5000000), wk = 0.0035587 k( 144) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0035587 k( 145) = ( 0.0000000 0.4200000 0.5000000), wk = 0.0035587 k( 146) = ( 0.0000000 0.4400000 0.5000000), wk = 0.0035587 k( 147) = ( 0.0000000 0.4600000 0.5000000), wk = 0.0035587 k( 148) = ( 0.0000000 0.4800000 0.5000000), wk = 0.0035587 k( 149) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0035587 k( 150) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0035587 k( 151) = ( 0.0200000 0.5000000 0.5000000), wk = 0.0035587 k( 152) = ( 0.0400000 0.5000000 0.5000000), wk = 0.0035587 k( 153) = ( 0.0600000 0.5000000 0.5000000), wk = 0.0035587 k( 154) = ( 0.0800000 0.5000000 0.5000000), wk = 0.0035587 k( 155) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0035587 k( 156) = ( 0.1200000 0.5000000 0.5000000), wk = 0.0035587 k( 157) = ( 0.1400000 0.5000000 0.5000000), wk = 0.0035587 k( 158) = ( 0.1600000 0.5000000 0.5000000), wk = 0.0035587 k( 159) = ( 0.1800000 0.5000000 0.5000000), wk = 0.0035587 k( 160) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0035587 k( 161) = ( 0.2200000 0.5000000 0.5000000), wk = 0.0035587 k( 162) = ( 0.2400000 0.5000000 0.5000000), wk = 0.0035587 k( 163) = ( 0.2600000 0.5000000 0.5000000), wk = 0.0035587 k( 164) = ( 0.2800000 0.5000000 0.5000000), wk = 0.0035587 k( 165) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0035587 k( 166) = ( 0.3200000 0.5000000 0.5000000), wk = 0.0035587 k( 167) = ( 0.3400000 0.5000000 0.5000000), wk = 0.0035587 k( 168) = ( 0.3600000 0.5000000 0.5000000), wk = 0.0035587 k( 169) = ( 0.3800000 0.5000000 0.5000000), wk = 0.0035587 k( 170) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0035587 k( 171) = ( 0.4200000 0.5000000 0.5000000), wk = 0.0035587 k( 172) = ( 0.4400000 0.5000000 0.5000000), wk = 0.0035587 k( 173) = ( 0.4600000 0.5000000 0.5000000), wk = 0.0035587 k( 174) = ( 0.4800000 0.5000000 0.5000000), wk = 0.0035587 k( 175) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035587 k( 176) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035587 k( 177) = ( 0.4857143 0.4857143 0.5000000), wk = 0.0035587 k( 178) = ( 0.4714286 0.4714286 0.5000000), wk = 0.0035587 k( 179) = ( 0.4571429 0.4571429 0.5000000), wk = 0.0035587 k( 180) = ( 0.4428571 0.4428571 0.5000000), wk = 0.0035587 k( 181) = ( 0.4285714 0.4285714 0.5000000), wk = 0.0035587 k( 182) = ( 0.4142857 0.4142857 0.5000000), wk = 0.0035587 k( 183) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0035587 k( 184) = ( 0.3857143 0.3857143 0.5000000), wk = 0.0035587 k( 185) = ( 0.3714286 0.3714286 0.5000000), wk = 0.0035587 k( 186) = ( 0.3571429 0.3571429 0.5000000), wk = 0.0035587 k( 187) = ( 0.3428571 0.3428571 0.5000000), wk = 0.0035587 k( 188) = ( 0.3285714 0.3285714 0.5000000), wk = 0.0035587 k( 189) = ( 0.3142857 0.3142857 0.5000000), wk = 0.0035587 k( 190) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0035587 k( 191) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0035587 k( 192) = ( 0.2714286 0.2714286 0.5000000), wk = 0.0035587 k( 193) = ( 0.2571429 0.2571429 0.5000000), wk = 0.0035587 k( 194) = ( 0.2428571 0.2428571 0.5000000), wk = 0.0035587 k( 195) = ( 0.2285714 0.2285714 0.5000000), wk = 0.0035587 k( 196) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0035587 k( 197) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0035587 k( 198) = ( 0.1857143 0.1857143 0.5000000), wk = 0.0035587 k( 199) = ( 0.1714286 0.1714286 0.5000000), wk = 0.0035587 k( 200) = ( 0.1571429 0.1571429 0.5000000), wk = 0.0035587 k( 201) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0035587 k( 202) = ( 0.1285714 0.1285714 0.5000000), wk = 0.0035587 k( 203) = ( 0.1142857 0.1142857 0.5000000), wk = 0.0035587 k( 204) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0035587 k( 205) = ( 0.0857143 0.0857143 0.5000000), wk = 0.0035587 k( 206) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0035587 k( 207) = ( 0.0571429 0.0571429 0.5000000), wk = 0.0035587 k( 208) = ( 0.0428571 0.0428571 0.5000000), wk = 0.0035587 k( 209) = ( 0.0285714 0.0285714 0.5000000), wk = 0.0035587 k( 210) = ( 0.0142857 0.0142857 0.5000000), wk = 0.0035587 k( 211) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 212) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035587 k( 213) = ( 0.0000000 0.5000000 0.0147059), wk = 0.0035587 k( 214) = ( 0.0000000 0.5000000 0.0294118), wk = 0.0035587 k( 215) = ( 0.0000000 0.5000000 0.0441177), wk = 0.0035587 k( 216) = ( 0.0000000 0.5000000 0.0588235), wk = 0.0035587 k( 217) = ( 0.0000000 0.5000000 0.0735294), wk = 0.0035587 k( 218) = ( 0.0000000 0.5000000 0.0882353), wk = 0.0035587 k( 219) = ( 0.0000000 0.5000000 0.1029412), wk = 0.0035587 k( 220) = ( 0.0000000 0.5000000 0.1176471), wk = 0.0035587 k( 221) = ( 0.0000000 0.5000000 0.1323529), wk = 0.0035587 k( 222) = ( 0.0000000 0.5000000 0.1470588), wk = 0.0035587 k( 223) = ( 0.0000000 0.5000000 0.1617647), wk = 0.0035587 k( 224) = ( 0.0000000 0.5000000 0.1764706), wk = 0.0035587 k( 225) = ( 0.0000000 0.5000000 0.1911765), wk = 0.0035587 k( 226) = ( 0.0000000 0.5000000 0.2058823), wk = 0.0035587 k( 227) = ( 0.0000000 0.5000000 0.2205882), wk = 0.0035587 k( 228) = ( 0.0000000 0.5000000 0.2352941), wk = 0.0035587 k( 229) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0035587 k( 230) = ( 0.0000000 0.5000000 0.2647059), wk = 0.0035587 k( 231) = ( 0.0000000 0.5000000 0.2794118), wk = 0.0035587 k( 232) = ( 0.0000000 0.5000000 0.2941177), wk = 0.0035587 k( 233) = ( 0.0000000 0.5000000 0.3088235), wk = 0.0035587 k( 234) = ( 0.0000000 0.5000000 0.3235294), wk = 0.0035587 k( 235) = ( 0.0000000 0.5000000 0.3382353), wk = 0.0035587 k( 236) = ( 0.0000000 0.5000000 0.3529412), wk = 0.0035587 k( 237) = ( 0.0000000 0.5000000 0.3676471), wk = 0.0035587 k( 238) = ( 0.0000000 0.5000000 0.3823529), wk = 0.0035587 k( 239) = ( 0.0000000 0.5000000 0.3970588), wk = 0.0035587 k( 240) = ( 0.0000000 0.5000000 0.4117647), wk = 0.0035587 k( 241) = ( 0.0000000 0.5000000 0.4264706), wk = 0.0035587 k( 242) = ( 0.0000000 0.5000000 0.4411765), wk = 0.0035587 k( 243) = ( 0.0000000 0.5000000 0.4558823), wk = 0.0035587 k( 244) = ( 0.0000000 0.5000000 0.4705882), wk = 0.0035587 k( 245) = ( 0.0000000 0.5000000 0.4852941), wk = 0.0035587 k( 246) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0035587 k( 247) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035587 k( 248) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0035587 k( 249) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0035587 k( 250) = ( 0.5000000 0.5000000 0.0441177), wk = 0.0035587 k( 251) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0035587 k( 252) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0035587 k( 253) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0035587 k( 254) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0035587 k( 255) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0035587 k( 256) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0035587 k( 257) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0035587 k( 258) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0035587 k( 259) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0035587 k( 260) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0035587 k( 261) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0035587 k( 262) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0035587 k( 263) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0035587 k( 264) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035587 k( 265) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0035587 k( 266) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0035587 k( 267) = ( 0.5000000 0.5000000 0.2941177), wk = 0.0035587 k( 268) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0035587 k( 269) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0035587 k( 270) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0035587 k( 271) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0035587 k( 272) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0035587 k( 273) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0035587 k( 274) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0035587 k( 275) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0035587 k( 276) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0035587 k( 277) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0035587 k( 278) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0035587 k( 279) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0035587 k( 280) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0035587 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035587 Dense grid: 71097 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 53573 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 40) NL pseudopotentials 0.22 Mb ( 95, 152) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 190, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.19 Mb ( 152, 2, 40) The potential is recalculated from file : ./PH4I.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 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.2 secs Computing kpt #: 7 total cpu time spent up to now is 8.0 secs Computing kpt #: 8 total cpu time spent up to now is 8.9 secs Computing kpt #: 9 total cpu time spent up to now is 9.7 secs Computing kpt #: 10 total cpu time spent up to now is 10.5 secs Computing kpt #: 11 total cpu time spent up to now is 11.3 secs Computing kpt #: 12 total cpu time spent up to now is 12.2 secs Computing kpt #: 13 total cpu time spent up to now is 13.0 secs Computing kpt #: 14 total cpu time spent up to now is 13.9 secs Computing kpt #: 15 total cpu time spent up to now is 14.8 secs Computing kpt #: 16 total cpu time spent up to now is 15.7 secs Computing kpt #: 17 total cpu time spent up to now is 16.7 secs Computing kpt #: 18 total cpu time spent up to now is 17.6 secs Computing kpt #: 19 total cpu time spent up to now is 18.8 secs Computing kpt #: 20 total cpu time spent up to now is 19.9 secs Computing kpt #: 21 total cpu time spent up to now is 21.0 secs Computing kpt #: 22 total cpu time spent up to now is 21.9 secs Computing kpt #: 23 total cpu time spent up to now is 22.8 secs Computing kpt #: 24 total cpu time spent up to now is 23.5 secs Computing kpt #: 25 total cpu time spent up to now is 24.2 secs Computing kpt #: 26 total cpu time spent up to now is 24.9 secs Computing kpt #: 27 total cpu time spent up to now is 25.7 secs Computing kpt #: 28 total cpu time spent up to now is 26.4 secs Computing kpt #: 29 total cpu time spent up to now is 27.1 secs Computing kpt #: 30 total cpu time spent up to now is 27.9 secs Computing kpt #: 31 total cpu time spent up to now is 28.7 secs Computing kpt #: 32 total cpu time spent up to now is 29.5 secs Computing kpt #: 33 total cpu time spent up to now is 30.3 secs Computing kpt #: 34 total cpu time spent up to now is 31.1 secs Computing kpt #: 35 total cpu time spent up to now is 31.9 secs Computing kpt #: 36 total cpu time spent up to now is 32.7 secs Computing kpt #: 37 total cpu time spent up to now is 33.5 secs Computing kpt #: 38 total cpu time spent up to now is 34.4 secs Computing kpt #: 39 total cpu time spent up to now is 35.4 secs Computing kpt #: 40 total cpu time spent up to now is 36.6 secs Computing kpt #: 41 total cpu time spent up to now is 37.6 secs Computing kpt #: 42 total cpu time spent up to now is 38.6 secs Computing kpt #: 43 total cpu time spent up to now is 39.5 secs Computing kpt #: 44 total cpu time spent up to now is 40.5 secs Computing kpt #: 45 total cpu time spent up to now is 41.5 secs Computing kpt #: 46 total cpu time spent up to now is 42.5 secs Computing kpt #: 47 total cpu time spent up to now is 43.6 secs Computing kpt #: 48 total cpu time spent up to now is 44.6 secs Computing kpt #: 49 total cpu time spent up to now is 45.7 secs Computing kpt #: 50 total cpu time spent up to now is 46.9 secs Computing kpt #: 51 total cpu time spent up to now is 48.1 secs Computing kpt #: 52 total cpu time spent up to now is 49.4 secs Computing kpt #: 53 total cpu time spent up to now is 50.6 secs Computing kpt #: 54 total cpu time spent up to now is 51.9 secs Computing kpt #: 55 total cpu time spent up to now is 53.0 secs Computing kpt #: 56 total cpu time spent up to now is 54.2 secs Computing kpt #: 57 total cpu time spent up to now is 55.4 secs Computing kpt #: 58 total cpu time spent up to now is 56.6 secs Computing kpt #: 59 total cpu time spent up to now is 57.7 secs Computing kpt #: 60 total cpu time spent up to now is 58.8 secs Computing kpt #: 61 total cpu time spent up to now is 59.8 secs Computing kpt #: 62 total cpu time spent up to now is 61.0 secs Computing kpt #: 63 total cpu time spent up to now is 61.9 secs Computing kpt #: 64 total cpu time spent up to now is 63.0 secs Computing kpt #: 65 total cpu time spent up to now is 64.0 secs Computing kpt #: 66 total cpu time spent up to now is 65.0 secs Computing kpt #: 67 total cpu time spent up to now is 66.0 secs Computing kpt #: 68 total cpu time spent up to now is 66.9 secs Computing kpt #: 69 total cpu time spent up to now is 67.9 secs Computing kpt #: 70 total cpu time spent up to now is 69.4 secs Computing kpt #: 71 total cpu time spent up to now is 70.6 secs Computing kpt #: 72 total cpu time spent up to now is 71.6 secs Computing kpt #: 73 total cpu time spent up to now is 72.4 secs Computing kpt #: 74 total cpu time spent up to now is 73.3 secs Computing kpt #: 75 total cpu time spent up to now is 74.2 secs Computing kpt #: 76 total cpu time spent up to now is 74.9 secs Computing kpt #: 77 total cpu time spent up to now is 75.7 secs Computing kpt #: 78 total cpu time spent up to now is 76.5 secs Computing kpt #: 79 total cpu time spent up to now is 77.3 secs Computing kpt #: 80 total cpu time spent up to now is 78.1 secs Computing kpt #: 81 total cpu time spent up to now is 78.8 secs Computing kpt #: 82 total cpu time spent up to now is 79.6 secs Computing kpt #: 83 total cpu time spent up to now is 80.3 secs Computing kpt #: 84 total cpu time spent up to now is 81.1 secs Computing kpt #: 85 total cpu time spent up to now is 81.9 secs Computing kpt #: 86 total cpu time spent up to now is 82.7 secs Computing kpt #: 87 total cpu time spent up to now is 83.4 secs Computing kpt #: 88 total cpu time spent up to now is 84.1 secs Computing kpt #: 89 total cpu time spent up to now is 84.8 secs Computing kpt #: 90 total cpu time spent up to now is 85.6 secs Computing kpt #: 91 total cpu time spent up to now is 86.3 secs Computing kpt #: 92 total cpu time spent up to now is 87.1 secs Computing kpt #: 93 total cpu time spent up to now is 87.9 secs Computing kpt #: 94 total cpu time spent up to now is 88.6 secs Computing kpt #: 95 total cpu time spent up to now is 89.3 secs Computing kpt #: 96 total cpu time spent up to now is 90.1 secs Computing kpt #: 97 total cpu time spent up to now is 91.1 secs Computing kpt #: 98 total cpu time spent up to now is 92.0 secs Computing kpt #: 99 total cpu time spent up to now is 92.9 secs Computing kpt #: 100 total cpu time spent up to now is 93.7 secs Computing kpt #: 101 total cpu time spent up to now is 95.0 secs Computing kpt #: 102 total cpu time spent up to now is 96.3 secs Computing kpt #: 103 total cpu time spent up to now is 97.6 secs Computing kpt #: 104 total cpu time spent up to now is 98.8 secs Computing kpt #: 105 total cpu time spent up to now is 100.0 secs Computing kpt #: 106 total cpu time spent up to now is 101.2 secs Computing kpt #: 107 total cpu time spent up to now is 102.4 secs Computing kpt #: 108 total cpu time spent up to now is 103.6 secs Computing kpt #: 109 total cpu time spent up to now is 104.7 secs Computing kpt #: 110 total cpu time spent up to now is 105.9 secs Computing kpt #: 111 total cpu time spent up to now is 107.1 secs Computing kpt #: 112 total cpu time spent up to now is 108.4 secs Computing kpt #: 113 total cpu time spent up to now is 109.7 secs Computing kpt #: 114 total cpu time spent up to now is 111.0 secs Computing kpt #: 115 total cpu time spent up to now is 112.3 secs Computing kpt #: 116 total cpu time spent up to now is 113.6 secs Computing kpt #: 117 total cpu time spent up to now is 114.7 secs Computing kpt #: 118 total cpu time spent up to now is 116.0 secs Computing kpt #: 119 total cpu time spent up to now is 117.2 secs Computing kpt #: 120 total cpu time spent up to now is 118.7 secs Computing kpt #: 121 total cpu time spent up to now is 119.8 secs Computing kpt #: 122 total cpu time spent up to now is 120.9 secs Computing kpt #: 123 total cpu time spent up to now is 122.1 secs Computing kpt #: 124 total cpu time spent up to now is 123.3 secs Computing kpt #: 125 total cpu time spent up to now is 124.3 secs Computing kpt #: 126 total cpu time spent up to now is 125.3 secs Computing kpt #: 127 total cpu time spent up to now is 126.3 secs Computing kpt #: 128 total cpu time spent up to now is 127.3 secs Computing kpt #: 129 total cpu time spent up to now is 128.4 secs Computing kpt #: 130 total cpu time spent up to now is 129.3 secs Computing kpt #: 131 total cpu time spent up to now is 130.3 secs Computing kpt #: 132 total cpu time spent up to now is 131.3 secs Computing kpt #: 133 total cpu time spent up to now is 132.6 secs Computing kpt #: 134 total cpu time spent up to now is 133.8 secs Computing kpt #: 135 total cpu time spent up to now is 134.9 secs Computing kpt #: 136 total cpu time spent up to now is 136.0 secs Computing kpt #: 137 total cpu time spent up to now is 137.0 secs Computing kpt #: 138 total cpu time spent up to now is 137.9 secs Computing kpt #: 139 total cpu time spent up to now is 138.8 secs Computing kpt #: 140 total cpu time spent up to now is 139.7 secs Computing kpt #: 141 total cpu time spent up to now is 140.5 secs Computing kpt #: 142 total cpu time spent up to now is 141.3 secs Computing kpt #: 143 total cpu time spent up to now is 142.1 secs Computing kpt #: 144 total cpu time spent up to now is 142.8 secs Computing kpt #: 145 total cpu time spent up to now is 143.5 secs Computing kpt #: 146 total cpu time spent up to now is 144.2 secs Computing kpt #: 147 total cpu time spent up to now is 144.8 secs Computing kpt #: 148 total cpu time spent up to now is 145.6 secs Computing kpt #: 149 total cpu time spent up to now is 146.3 secs Computing kpt #: 150 total cpu time spent up to now is 147.0 secs Computing kpt #: 151 total cpu time spent up to now is 147.6 secs Computing kpt #: 152 total cpu time spent up to now is 148.3 secs Computing kpt #: 153 total cpu time spent up to now is 149.0 secs Computing kpt #: 154 total cpu time spent up to now is 149.7 secs Computing kpt #: 155 total cpu time spent up to now is 150.4 secs Computing kpt #: 156 total cpu time spent up to now is 151.1 secs Computing kpt #: 157 total cpu time spent up to now is 151.8 secs Computing kpt #: 158 total cpu time spent up to now is 152.5 secs Computing kpt #: 159 total cpu time spent up to now is 153.2 secs Computing kpt #: 160 total cpu time spent up to now is 153.9 secs Computing kpt #: 161 total cpu time spent up to now is 154.6 secs Computing kpt #: 162 total cpu time spent up to now is 155.3 secs Computing kpt #: 163 total cpu time spent up to now is 156.0 secs Computing kpt #: 164 total cpu time spent up to now is 156.7 secs Computing kpt #: 165 total cpu time spent up to now is 157.4 secs Computing kpt #: 166 total cpu time spent up to now is 158.1 secs Computing kpt #: 167 total cpu time spent up to now is 158.8 secs Computing kpt #: 168 total cpu time spent up to now is 159.5 secs Computing kpt #: 169 total cpu time spent up to now is 160.3 secs Computing kpt #: 170 total cpu time spent up to now is 161.1 secs Computing kpt #: 171 total cpu time spent up to now is 162.0 secs Computing kpt #: 172 total cpu time spent up to now is 162.9 secs Computing kpt #: 173 total cpu time spent up to now is 163.8 secs Computing kpt #: 174 total cpu time spent up to now is 164.6 secs Computing kpt #: 175 total cpu time spent up to now is 165.6 secs Computing kpt #: 176 total cpu time spent up to now is 166.6 secs Computing kpt #: 177 total cpu time spent up to now is 168.0 secs Computing kpt #: 178 total cpu time spent up to now is 169.0 secs Computing kpt #: 179 total cpu time spent up to now is 169.9 secs Computing kpt #: 180 total cpu time spent up to now is 171.0 secs Computing kpt #: 181 total cpu time spent up to now is 171.8 secs Computing kpt #: 182 total cpu time spent up to now is 172.7 secs Computing kpt #: 183 total cpu time spent up to now is 173.8 secs Computing kpt #: 184 total cpu time spent up to now is 174.7 secs Computing kpt #: 185 total cpu time spent up to now is 175.6 secs Computing kpt #: 186 total cpu time spent up to now is 176.5 secs Computing kpt #: 187 total cpu time spent up to now is 177.3 secs Computing kpt #: 188 total cpu time spent up to now is 178.2 secs Computing kpt #: 189 total cpu time spent up to now is 179.1 secs Computing kpt #: 190 total cpu time spent up to now is 180.1 secs Computing kpt #: 191 total cpu time spent up to now is 181.0 secs Computing kpt #: 192 total cpu time spent up to now is 182.1 secs Computing kpt #: 193 total cpu time spent up to now is 183.2 secs Computing kpt #: 194 total cpu time spent up to now is 184.1 secs Computing kpt #: 195 total cpu time spent up to now is 185.2 secs Computing kpt #: 196 total cpu time spent up to now is 186.3 secs Computing kpt #: 197 total cpu time spent up to now is 187.2 secs Computing kpt #: 198 total cpu time spent up to now is 188.3 secs Computing kpt #: 199 total cpu time spent up to now is 189.4 secs Computing kpt #: 200 total cpu time spent up to now is 190.4 secs Computing kpt #: 201 total cpu time spent up to now is 191.5 secs Computing kpt #: 202 total cpu time spent up to now is 192.6 secs Computing kpt #: 203 total cpu time spent up to now is 193.7 secs Computing kpt #: 204 total cpu time spent up to now is 194.8 secs Computing kpt #: 205 total cpu time spent up to now is 196.0 secs Computing kpt #: 206 total cpu time spent up to now is 197.0 secs Computing kpt #: 207 total cpu time spent up to now is 198.0 secs Computing kpt #: 208 total cpu time spent up to now is 199.0 secs Computing kpt #: 209 total cpu time spent up to now is 200.0 secs Computing kpt #: 210 total cpu time spent up to now is 201.0 secs Computing kpt #: 211 total cpu time spent up to now is 202.0 secs Computing kpt #: 212 total cpu time spent up to now is 202.7 secs Computing kpt #: 213 total cpu time spent up to now is 203.4 secs Computing kpt #: 214 total cpu time spent up to now is 204.1 secs Computing kpt #: 215 total cpu time spent up to now is 204.9 secs Computing kpt #: 216 total cpu time spent up to now is 205.8 secs Computing kpt #: 217 total cpu time spent up to now is 206.6 secs Computing kpt #: 218 total cpu time spent up to now is 207.4 secs Computing kpt #: 219 total cpu time spent up to now is 208.2 secs Computing kpt #: 220 total cpu time spent up to now is 209.1 secs Computing kpt #: 221 total cpu time spent up to now is 210.1 secs Computing kpt #: 222 total cpu time spent up to now is 211.0 secs Computing kpt #: 223 total cpu time spent up to now is 212.0 secs Computing kpt #: 224 total cpu time spent up to now is 213.0 secs Computing kpt #: 225 total cpu time spent up to now is 214.0 secs Computing kpt #: 226 total cpu time spent up to now is 215.0 secs Computing kpt #: 227 total cpu time spent up to now is 216.0 secs Computing kpt #: 228 total cpu time spent up to now is 217.0 secs Computing kpt #: 229 total cpu time spent up to now is 218.0 secs Computing kpt #: 230 total cpu time spent up to now is 219.0 secs Computing kpt #: 231 total cpu time spent up to now is 220.1 secs Computing kpt #: 232 total cpu time spent up to now is 221.2 secs Computing kpt #: 233 total cpu time spent up to now is 222.1 secs Computing kpt #: 234 total cpu time spent up to now is 223.1 secs Computing kpt #: 235 total cpu time spent up to now is 224.0 secs Computing kpt #: 236 total cpu time spent up to now is 224.9 secs Computing kpt #: 237 total cpu time spent up to now is 225.7 secs Computing kpt #: 238 total cpu time spent up to now is 226.5 secs Computing kpt #: 239 total cpu time spent up to now is 227.2 secs Computing kpt #: 240 total cpu time spent up to now is 227.9 secs Computing kpt #: 241 total cpu time spent up to now is 228.6 secs Computing kpt #: 242 total cpu time spent up to now is 229.3 secs Computing kpt #: 243 total cpu time spent up to now is 230.0 secs Computing kpt #: 244 total cpu time spent up to now is 230.7 secs Computing kpt #: 245 total cpu time spent up to now is 231.4 secs Computing kpt #: 246 total cpu time spent up to now is 232.1 secs Computing kpt #: 247 total cpu time spent up to now is 233.4 secs Computing kpt #: 248 total cpu time spent up to now is 234.5 secs Computing kpt #: 249 total cpu time spent up to now is 235.8 secs Computing kpt #: 250 total cpu time spent up to now is 237.0 secs Computing kpt #: 251 total cpu time spent up to now is 238.2 secs Computing kpt #: 252 total cpu time spent up to now is 239.3 secs Computing kpt #: 253 total cpu time spent up to now is 240.5 secs Computing kpt #: 254 total cpu time spent up to now is 241.7 secs Computing kpt #: 255 total cpu time spent up to now is 242.9 secs Computing kpt #: 256 total cpu time spent up to now is 244.0 secs Computing kpt #: 257 total cpu time spent up to now is 245.2 secs Computing kpt #: 258 total cpu time spent up to now is 246.3 secs Computing kpt #: 259 total cpu time spent up to now is 247.5 secs Computing kpt #: 260 total cpu time spent up to now is 248.7 secs Computing kpt #: 261 total cpu time spent up to now is 249.9 secs Computing kpt #: 262 total cpu time spent up to now is 251.0 secs Computing kpt #: 263 total cpu time spent up to now is 252.4 secs Computing kpt #: 264 total cpu time spent up to now is 253.5 secs Computing kpt #: 265 total cpu time spent up to now is 254.9 secs Computing kpt #: 266 total cpu time spent up to now is 256.0 secs Computing kpt #: 267 total cpu time spent up to now is 257.1 secs Computing kpt #: 268 total cpu time spent up to now is 258.3 secs Computing kpt #: 269 total cpu time spent up to now is 259.4 secs Computing kpt #: 270 total cpu time spent up to now is 260.4 secs Computing kpt #: 271 total cpu time spent up to now is 261.5 secs Computing kpt #: 272 total cpu time spent up to now is 262.6 secs Computing kpt #: 273 total cpu time spent up to now is 263.7 secs Computing kpt #: 274 total cpu time spent up to now is 264.8 secs Computing kpt #: 275 total cpu time spent up to now is 265.9 secs Computing kpt #: 276 total cpu time spent up to now is 266.9 secs Computing kpt #: 277 total cpu time spent up to now is 268.0 secs Computing kpt #: 278 total cpu time spent up to now is 269.0 secs Computing kpt #: 279 total cpu time spent up to now is 270.1 secs Computing kpt #: 280 total cpu time spent up to now is 271.1 secs Computing kpt #: 281 total cpu time spent up to now is 272.2 secs ethr = 3.13E-08, avg # of iterations = 33.6 total cpu time spent up to now is 272.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6675 PWs) bands (ev): -11.3222 -11.3222 -10.9415 -10.9415 -8.9307 -8.9307 -8.8077 -8.8077 -4.6248 -4.6248 -4.6247 -4.6247 -4.3145 -4.3145 -4.1708 -4.1708 -4.1423 -4.1423 -3.9738 -3.9738 0.5059 0.5059 0.8298 0.8298 1.3095 1.3095 1.4831 1.4831 1.8095 1.8095 1.8381 1.8381 5.4569 5.4569 5.5288 5.5288 5.9782 5.9782 6.0079 6.0079 k = 0.0000 0.0200-0.0000 ( 6678 PWs) bands (ev): -11.3217 -11.3217 -10.9417 -10.9417 -8.9311 -8.9311 -8.8082 -8.8082 -4.6244 -4.6244 -4.6234 -4.6234 -4.3141 -4.3141 -4.1709 -4.1709 -4.1425 -4.1425 -3.9739 -3.9739 0.5053 0.5053 0.8284 0.8284 1.3088 1.3088 1.4822 1.4822 1.8086 1.8086 1.8369 1.8369 5.4588 5.4588 5.5309 5.5309 5.9784 5.9784 6.0079 6.0079 k = 0.0000 0.0400-0.0000 ( 6684 PWs) bands (ev): -11.3204 -11.3204 -10.9424 -10.9424 -8.9321 -8.9321 -8.8097 -8.8097 -4.6231 -4.6231 -4.6194 -4.6194 -4.3130 -4.3130 -4.1713 -4.1713 -4.1428 -4.1428 -3.9742 -3.9742 0.5035 0.5035 0.8243 0.8243 1.3067 1.3067 1.4795 1.4795 1.8059 1.8059 1.8335 1.8335 5.4643 5.4643 5.5373 5.5373 5.9789 5.9789 6.0079 6.0079 k = 0.0000 0.0600-0.0000 ( 6682 PWs) bands (ev): -11.3181 -11.3181 -10.9437 -10.9437 -8.9339 -8.9339 -8.8121 -8.8121 -4.6209 -4.6209 -4.6127 -4.6127 -4.3110 -4.3110 -4.1720 -4.1720 -4.1432 -4.1432 -3.9747 -3.9747 0.5005 0.5005 0.8175 0.8175 1.3033 1.3033 1.4750 1.4750 1.8013 1.8013 1.8280 1.8280 5.4733 5.4733 5.5480 5.5480 5.9802 5.9802 6.0084 6.0084 k = 0.0000 0.0800-0.0000 ( 6682 PWs) bands (ev): -11.3150 -11.3150 -10.9454 -10.9454 -8.9363 -8.9363 -8.8154 -8.8154 -4.6179 -4.6179 -4.6034 -4.6034 -4.3083 -4.3083 -4.1735 -4.1735 -4.1435 -4.1435 -3.9754 -3.9754 0.4963 0.4963 0.8081 0.8081 1.2986 1.2986 1.4690 1.4690 1.7948 1.7948 1.8204 1.8204 5.4853 5.4853 5.5629 5.5629 5.9825 5.9825 6.0097 6.0097 k = 0.0000 0.1000-0.0000 ( 6674 PWs) bands (ev): -11.3110 -11.3110 -10.9476 -10.9476 -8.9393 -8.9393 -8.8197 -8.8197 -4.6140 -4.6140 -4.5918 -4.5918 -4.3049 -4.3049 -4.1759 -4.1759 -4.1435 -4.1435 -3.9762 -3.9762 0.4910 0.4910 0.7961 0.7961 1.2929 1.2929 1.4617 1.4617 1.7864 1.7864 1.8112 1.8112 5.5000 5.5000 5.5821 5.5821 5.9864 5.9864 6.0124 6.0124 k = 0.0000 0.1200-0.0000 ( 6682 PWs) bands (ev): -11.3062 -11.3062 -10.9503 -10.9503 -8.9428 -8.9428 -8.8248 -8.8248 -4.6093 -4.6093 -4.5778 -4.5778 -4.3006 -4.3006 -4.1794 -4.1794 -4.1431 -4.1431 -3.9771 -3.9771 0.4847 0.4847 0.7818 0.7818 1.2862 1.2862 1.4531 1.4531 1.7760 1.7760 1.8005 1.8005 5.5166 5.5166 5.6056 5.6056 5.9922 5.9922 6.0165 6.0165 k = 0.0000 0.1400-0.0000 ( 6698 PWs) bands (ev): -11.3005 -11.3005 -10.9535 -10.9535 -8.9467 -8.9467 -8.8306 -8.8306 -4.6038 -4.6038 -4.5618 -4.5618 -4.2957 -4.2957 -4.1841 -4.1841 -4.1423 -4.1423 -3.9782 -3.9782 0.4773 0.4773 0.7652 0.7652 1.2789 1.2789 1.4437 1.4437 1.7636 1.7636 1.7888 1.7888 5.5348 5.5348 5.6333 5.6333 5.9999 5.9999 6.0226 6.0226 k = 0.0000 0.1600-0.0000 ( 6708 PWs) bands (ev): -11.2940 -11.2940 -10.9573 -10.9573 -8.9510 -8.9510 -8.8372 -8.8372 -4.5975 -4.5975 -4.5440 -4.5440 -4.2900 -4.2900 -4.1898 -4.1898 -4.1413 -4.1413 -3.9794 -3.9794 0.4692 0.4692 0.7466 0.7466 1.2710 1.2710 1.4334 1.4334 1.7492 1.7492 1.7763 1.7763 5.5540 5.5540 5.6651 5.6651 6.0089 6.0089 6.0313 6.0313 k = 0.0000 0.1800-0.0000 ( 6700 PWs) bands (ev): -11.2868 -11.2868 -10.9616 -10.9616 -8.9554 -8.9554 -8.8445 -8.8445 -4.5904 -4.5904 -4.5244 -4.5244 -4.2836 -4.2836 -4.1965 -4.1965 -4.1404 -4.1404 -3.9806 -3.9806 0.4603 0.4603 0.7262 0.7262 1.2629 1.2629 1.4227 1.4227 1.7332 1.7332 1.7633 1.7633 5.5738 5.5738 5.7010 5.7010 6.0182 6.0182 6.0432 6.0432 k = 0.0000 0.2000-0.0000 ( 6708 PWs) bands (ev): -11.2788 -11.2788 -10.9665 -10.9665 -8.9600 -8.9600 -8.8523 -8.8523 -4.5826 -4.5826 -4.5036 -4.5036 -4.2766 -4.2766 -4.2039 -4.2039 -4.1396 -4.1396 -3.9819 -3.9819 0.4508 0.4508 0.7042 0.7042 1.2548 1.2548 1.4116 1.4116 1.7158 1.7158 1.7499 1.7499 5.5940 5.5940 5.7407 5.7407 6.0274 6.0274 6.0584 6.0584 k = 0.0000 0.2200-0.0000 ( 6690 PWs) bands (ev): -11.2701 -11.2701 -10.9720 -10.9720 -8.9645 -8.9645 -8.8606 -8.8606 -4.5740 -4.5740 -4.4817 -4.4817 -4.2692 -4.2692 -4.2117 -4.2117 -4.1393 -4.1393 -3.9832 -3.9832 0.4409 0.4409 0.6809 0.6809 1.2469 1.2469 1.4001 1.4001 1.6977 1.6977 1.7361 1.7361 5.6145 5.6145 5.7838 5.7838 6.0367 6.0367 6.0759 6.0759 k = 0.0000 0.2400-0.0000 ( 6686 PWs) bands (ev): -11.2608 -11.2608 -10.9780 -10.9780 -8.9689 -8.9689 -8.8693 -8.8693 -4.5648 -4.5648 -4.4591 -4.4591 -4.2620 -4.2620 -4.2193 -4.2193 -4.1395 -4.1395 -3.9847 -3.9847 0.4308 0.4308 0.6566 0.6566 1.2395 1.2395 1.3885 1.3885 1.6793 1.6793 1.7220 1.7220 5.6353 5.6353 5.8298 5.8298 6.0462 6.0462 6.0947 6.0947 k = 0.0000 0.2600-0.0000 ( 6682 PWs) bands (ev): -11.2509 -11.2509 -10.9846 -10.9846 -8.9731 -8.9731 -8.8782 -8.8782 -4.5549 -4.5549 -4.4362 -4.4362 -4.2568 -4.2568 -4.2246 -4.2246 -4.1404 -4.1404 -3.9864 -3.9864 0.4208 0.4208 0.6316 0.6316 1.2326 1.2326 1.3767 1.3767 1.6611 1.6611 1.7077 1.7077 5.6564 5.6564 5.8777 5.8777 6.0564 6.0564 6.1141 6.1141 k = 0.0000 0.2800-0.0000 ( 6678 PWs) bands (ev): -11.2404 -11.2404 -10.9919 -10.9919 -8.9769 -8.9769 -8.8874 -8.8874 -4.5443 -4.5443 -4.4132 -4.4132 -4.2577 -4.2577 -4.2236 -4.2236 -4.1421 -4.1421 -3.9883 -3.9883 0.4110 0.4110 0.6062 0.6062 1.2266 1.2266 1.3648 1.3648 1.6436 1.6436 1.6934 1.6934 5.6779 5.6779 5.9260 5.9260 6.0671 6.0671 6.1340 6.1340 k = 0.0000 0.3000-0.0000 ( 6668 PWs) bands (ev): -11.2294 -11.2294 -10.9997 -10.9997 -8.9802 -8.9802 -8.8967 -8.8967 -4.5332 -4.5332 -4.3907 -4.3907 -4.2649 -4.2649 -4.2159 -4.2159 -4.1446 -4.1446 -3.9906 -3.9906 0.4017 0.4017 0.5808 0.5808 1.2215 1.2215 1.3528 1.3528 1.6271 1.6271 1.6791 1.6791 5.7000 5.7000 5.9720 5.9720 6.0785 6.0785 6.1556 6.1556 k = 0.0000 0.3200-0.0000 ( 6674 PWs) bands (ev): -11.2180 -11.2180 -11.0080 -11.0080 -8.9830 -8.9830 -8.9059 -8.9059 -4.5215 -4.5215 -4.3688 -4.3688 -4.2751 -4.2751 -4.2048 -4.2048 -4.1478 -4.1478 -3.9934 -3.9934 0.3932 0.3932 0.5556 0.5556 1.2174 1.2174 1.3406 1.3406 1.6122 1.6122 1.6650 1.6650 5.7227 5.7227 6.0111 6.0111 6.0906 6.0906 6.1827 6.1827 k = 0.0000 0.3400-0.0000 ( 6688 PWs) bands (ev): -11.2062 -11.2062 -11.0170 -11.0170 -8.9851 -8.9851 -8.9151 -8.9151 -4.5093 -4.5093 -4.3481 -4.3481 -4.2867 -4.2867 -4.1923 -4.1923 -4.1515 -4.1515 -3.9969 -3.9969 0.3858 0.3858 0.5311 0.5311 1.2146 1.2146 1.3283 1.3283 1.5990 1.5990 1.6513 1.6513 5.7461 5.7461 6.0382 6.0382 6.1031 6.1031 6.2196 6.2196 k = 0.0000 0.3600-0.0000 ( 6694 PWs) bands (ev): -11.1940 -11.1940 -11.0265 -11.0265 -8.9866 -8.9866 -8.9241 -8.9241 -4.4967 -4.4967 -4.3292 -4.3292 -4.2984 -4.2984 -4.1800 -4.1800 -4.1546 -4.1546 -4.0012 -4.0012 0.3796 0.3796 0.5075 0.5075 1.2130 1.2130 1.3160 1.3160 1.5879 1.5879 1.6381 1.6381 5.7702 5.7702 6.0515 6.0515 6.1159 6.1159 6.2680 6.2680 k = 0.0000 0.3800-0.0000 ( 6692 PWs) bands (ev): -11.1817 -11.1817 -11.0365 -11.0365 -8.9873 -8.9873 -8.9327 -8.9327 -4.4836 -4.4836 -4.3188 -4.3188 -4.3033 -4.3033 -4.1733 -4.1733 -4.1520 -4.1520 -4.0065 -4.0065 0.3750 0.3750 0.4851 0.4851 1.2127 1.2127 1.3037 1.3037 1.5790 1.5790 1.6255 1.6255 5.7951 5.7951 6.0532 6.0532 6.1293 6.1293 6.3213 6.3213 k = 0.0000 0.4000-0.0000 ( 6694 PWs) bands (ev): -11.1691 -11.1691 -11.0470 -11.0470 -8.9872 -8.9872 -8.9410 -8.9410 -4.4701 -4.4701 -4.3286 -4.3286 -4.2899 -4.2899 -4.1763 -4.1763 -4.1400 -4.1400 -4.0130 -4.0130 0.3721 0.3721 0.4642 0.4642 1.2137 1.2137 1.2916 1.2916 1.5724 1.5724 1.6137 1.6137 5.8205 5.8205 6.0464 6.0464 6.1433 6.1433 6.3064 6.3064 k = 0.0000 0.4200-0.0000 ( 6706 PWs) bands (ev): -11.1564 -11.1564 -11.0580 -11.0580 -8.9862 -8.9862 -8.9488 -8.9488 -4.4564 -4.4564 -4.3420 -4.3420 -4.2745 -4.2745 -4.1830 -4.1830 -4.1248 -4.1248 -4.0206 -4.0206 0.3711 0.3711 0.4451 0.4451 1.2162 1.2162 1.2798 1.2798 1.5681 1.5681 1.6029 1.6029 5.8463 5.8463 6.0337 6.0337 6.1579 6.1579 6.2892 6.2892 k = 0.0000 0.4400-0.0000 ( 6702 PWs) bands (ev): -11.1436 -11.1436 -11.0694 -11.0694 -8.9844 -8.9844 -8.9561 -8.9561 -4.4423 -4.4423 -4.3560 -4.3560 -4.2599 -4.2599 -4.1913 -4.1913 -4.1091 -4.1091 -4.0296 -4.0296 0.3723 0.3723 0.4279 0.4279 1.2200 1.2200 1.2685 1.2685 1.5660 1.5660 1.5932 1.5932 5.8725 5.8725 6.0166 6.0166 6.1730 6.1730 6.2719 6.2719 k = 0.0000 0.4600-0.0000 ( 6698 PWs) bands (ev): -11.1308 -11.1308 -11.0812 -11.0812 -8.9817 -8.9817 -8.9627 -8.9627 -4.4281 -4.4281 -4.3703 -4.3703 -4.2462 -4.2462 -4.2005 -4.2005 -4.0935 -4.0935 -4.0399 -4.0399 0.3757 0.3757 0.4128 0.4128 1.2251 1.2251 1.2578 1.2578 1.5661 1.5661 1.5847 1.5847 5.8986 5.8986 5.9964 5.9964 6.1887 6.1887 6.2548 6.2548 k = 0.0000 0.4800-0.0000 ( 6706 PWs) bands (ev): -11.1182 -11.1182 -11.0933 -11.0933 -8.9781 -8.9781 -8.9686 -8.9686 -4.4137 -4.4137 -4.3848 -4.3848 -4.2335 -4.2335 -4.2107 -4.2107 -4.0786 -4.0786 -4.0516 -4.0516 0.3814 0.3814 0.4000 0.4000 1.2316 1.2316 1.2481 1.2481 1.5681 1.5681 1.5775 1.5775 5.9245 5.9245 5.9739 5.9739 6.2047 6.2047 6.2378 6.2378 k = 0.0000 0.5000-0.0000 ( 6698 PWs) bands (ev): -11.1056 -11.1056 -11.1056 -11.1056 -8.9738 -8.9738 -8.9738 -8.9738 -4.3992 -4.3992 -4.3992 -4.3992 -4.2216 -4.2216 -4.2216 -4.2216 -4.0645 -4.0645 -4.0645 -4.0645 0.3895 0.3895 0.3895 0.3895 1.2393 1.2393 1.2393 1.2393 1.5720 1.5720 1.5720 1.5720 5.9497 5.9497 5.9497 5.9497 6.2211 6.2211 6.2211 6.2211 k = 0.0000 0.5000-0.0000 ( 6698 PWs) bands (ev): -11.1056 -11.1056 -11.1056 -11.1056 -8.9738 -8.9738 -8.9738 -8.9738 -4.3992 -4.3992 -4.3992 -4.3992 -4.2216 -4.2216 -4.2216 -4.2216 -4.0645 -4.0645 -4.0645 -4.0645 0.3895 0.3895 0.3895 0.3895 1.2393 1.2393 1.2393 1.2393 1.5720 1.5720 1.5720 1.5720 5.9497 5.9497 5.9497 5.9497 6.2211 6.2211 6.2211 6.2211 k = 0.0200 0.5000-0.0000 ( 6704 PWs) bands (ev): -11.1054 -11.1054 -11.1054 -11.1054 -8.9743 -8.9743 -8.9743 -8.9743 -4.3991 -4.3991 -4.3985 -4.3985 -4.2219 -4.2219 -4.2203 -4.2203 -4.0649 -4.0649 -4.0639 -4.0639 0.3840 0.3840 0.3933 0.3933 1.2294 1.2294 1.2473 1.2473 1.5682 1.5682 1.5741 1.5741 5.9516 5.9516 5.9549 5.9549 6.2207 6.2207 6.2239 6.2239 k = 0.0400 0.5000-0.0000 ( 6708 PWs) bands (ev): -11.1049 -11.1049 -11.1049 -11.1049 -8.9758 -8.9758 -8.9758 -8.9758 -4.3982 -4.3982 -4.3968 -4.3968 -4.2212 -4.2212 -4.2179 -4.2179 -4.0651 -4.0651 -4.0631 -4.0631 0.3768 0.3768 0.3952 0.3952 1.2179 1.2179 1.2534 1.2534 1.5628 1.5628 1.5746 1.5746 5.9605 5.9605 5.9670 5.9670 6.2224 6.2224 6.2289 6.2289 k = 0.0600 0.5000-0.0000 ( 6704 PWs) bands (ev): -11.1040 -11.1040 -11.1040 -11.1040 -8.9783 -8.9783 -8.9783 -8.9783 -4.3964 -4.3964 -4.3944 -4.3944 -4.2193 -4.2193 -4.2144 -4.2144 -4.0651 -4.0651 -4.0621 -4.0621 0.3680 0.3680 0.3952 0.3952 1.2049 1.2049 1.2576 1.2576 1.5558 1.5558 1.5735 1.5735 5.9764 5.9764 5.9858 5.9858 6.2265 6.2265 6.2364 6.2364 k = 0.0800 0.5000-0.0000 ( 6724 PWs) bands (ev): -11.1028 -11.1028 -11.1028 -11.1028 -8.9818 -8.9818 -8.9818 -8.9818 -4.3938 -4.3938 -4.3912 -4.3912 -4.2164 -4.2164 -4.2099 -4.2099 -4.0649 -4.0649 -4.0608 -4.0608 0.3577 0.3577 0.3933 0.3933 1.1906 1.1906 1.2597 1.2597 1.5475 1.5475 1.5709 1.5709 5.9992 5.9992 6.0108 6.0108 6.2327 6.2327 6.2462 6.2462 k = 0.1000 0.5000-0.0000 ( 6716 PWs) bands (ev): -11.1013 -11.1013 -11.1012 -11.1012 -8.9862 -8.9862 -8.9862 -8.9862 -4.3906 -4.3906 -4.3874 -4.3874 -4.2125 -4.2125 -4.2044 -4.2044 -4.0644 -4.0644 -4.0593 -4.0593 0.3461 0.3461 0.3895 0.3895 1.1753 1.1753 1.2598 1.2598 1.5380 1.5380 1.5669 1.5669 6.0285 6.0285 6.0416 6.0416 6.2411 6.2411 6.2585 6.2585 k = 0.1200 0.5000-0.0000 ( 6718 PWs) bands (ev): -11.0994 -11.0994 -11.0994 -11.0994 -8.9914 -8.9914 -8.9913 -8.9913 -4.3869 -4.3869 -4.3832 -4.3832 -4.2076 -4.2076 -4.1980 -4.1980 -4.0636 -4.0636 -4.0574 -4.0574 0.3332 0.3332 0.3836 0.3836 1.1593 1.1593 1.2579 1.2579 1.5275 1.5275 1.5617 1.5617 6.0638 6.0638 6.0775 6.0775 6.2517 6.2517 6.2737 6.2737 k = 0.1400 0.5000-0.0000 ( 6718 PWs) bands (ev): -11.0973 -11.0973 -11.0973 -11.0973 -8.9973 -8.9973 -8.9973 -8.9973 -4.3828 -4.3828 -4.3787 -4.3787 -4.2018 -4.2018 -4.1907 -4.1907 -4.0623 -4.0623 -4.0552 -4.0552 0.3192 0.3192 0.3757 0.3757 1.1429 1.1429 1.2540 1.2540 1.5165 1.5165 1.5555 1.5555 6.1047 6.1047 6.1174 6.1174 6.2648 6.2648 6.2921 6.2921 k = 0.1600 0.5000-0.0000 ( 6728 PWs) bands (ev): -11.0950 -11.0950 -11.0949 -11.0949 -9.0039 -9.0039 -9.0038 -9.0038 -4.3785 -4.3785 -4.3739 -4.3739 -4.1952 -4.1952 -4.1828 -4.1828 -4.0607 -4.0607 -4.0525 -4.0525 0.3042 0.3042 0.3660 0.3660 1.1263 1.1263 1.2481 1.2481 1.5050 1.5050 1.5483 1.5483 6.1500 6.1500 6.1598 6.1598 6.2807 6.2807 6.3147 6.3147 k = 0.1800 0.5000-0.0000 ( 6728 PWs) bands (ev): -11.0924 -11.0924 -11.0924 -11.0924 -9.0110 -9.0110 -9.0110 -9.0110 -4.3740 -4.3740 -4.3692 -4.3692 -4.1879 -4.1879 -4.1744 -4.1744 -4.0584 -4.0584 -4.0492 -4.0492 0.2885 0.2885 0.3543 0.3543 1.1101 1.1101 1.2402 1.2402 1.4936 1.4936 1.5404 1.5404 6.1979 6.1979 6.2027 6.2027 6.3007 6.3007 6.3429 6.3429 k = 0.2000 0.5000-0.0000 ( 6728 PWs) bands (ev): -11.0897 -11.0897 -11.0897 -11.0897 -9.0185 -9.0185 -9.0185 -9.0185 -4.3694 -4.3694 -4.3645 -4.3645 -4.1803 -4.1803 -4.1658 -4.1658 -4.0553 -4.0553 -4.0453 -4.0453 0.2721 0.2721 0.3409 0.3409 1.0943 1.0943 1.2306 1.2306 1.4825 1.4825 1.5319 1.5319 6.2433 6.2433 6.2447 6.2447 6.3277 6.3277 6.3787 6.3787 k = 0.2200 0.5000-0.0000 ( 6732 PWs) bands (ev): -11.0869 -11.0869 -11.0868 -11.0868 -9.0264 -9.0264 -9.0263 -9.0263 -4.3649 -4.3649 -4.3599 -4.3599 -4.1724 -4.1724 -4.1573 -4.1573 -4.0513 -4.0513 -4.0407 -4.0407 0.2555 0.2555 0.3260 0.3260 1.0793 1.0793 1.2193 1.2193 1.4720 1.4720 1.5231 1.5231 6.2799 6.2799 6.2849 6.2849 6.3666 6.3666 6.4229 6.4229 k = 0.2400 0.5000-0.0000 ( 6738 PWs) bands (ev): -11.0839 -11.0839 -11.0839 -11.0839 -9.0344 -9.0344 -9.0344 -9.0344 -4.3605 -4.3605 -4.3556 -4.3556 -4.1647 -4.1647 -4.1492 -4.1492 -4.0463 -4.0463 -4.0353 -4.0353 0.2387 0.2387 0.3096 0.3096 1.0654 1.0654 1.2064 1.2064 1.4622 1.4622 1.5140 1.5140 6.3123 6.3123 6.3164 6.3164 6.4183 6.4183 6.4747 6.4747 k = 0.2600 0.5000-0.0000 ( 6738 PWs) bands (ev): -11.0810 -11.0810 -11.0809 -11.0809 -9.0425 -9.0425 -9.0425 -9.0425 -4.3564 -4.3564 -4.3515 -4.3515 -4.1573 -4.1573 -4.1419 -4.1419 -4.0401 -4.0401 -4.0291 -4.0291 0.2220 0.2220 0.2922 0.2922 1.0527 1.0527 1.1924 1.1924 1.4533 1.4533 1.5048 1.5048 6.3419 6.3419 6.3431 6.3431 6.4779 6.4779 6.5317 6.5317 k = 0.2800 0.5000-0.0000 ( 6736 PWs) bands (ev): -11.0780 -11.0780 -11.0779 -11.0779 -9.0505 -9.0505 -9.0505 -9.0505 -4.3524 -4.3524 -4.3478 -4.3478 -4.1504 -4.1504 -4.1356 -4.1356 -4.0327 -4.0327 -4.0221 -4.0221 0.2056 0.2056 0.2740 0.2740 1.0414 1.0414 1.1774 1.1774 1.4454 1.4454 1.4956 1.4956 6.3682 6.3682 6.3698 6.3698 6.5410 6.5410 6.5914 6.5914 k = 0.3000 0.5000-0.0000 ( 6744 PWs) bands (ev): -11.0751 -11.0751 -11.0750 -11.0750 -9.0583 -9.0583 -9.0583 -9.0583 -4.3487 -4.3487 -4.3444 -4.3444 -4.1442 -4.1442 -4.1304 -4.1304 -4.0244 -4.0244 -4.0144 -4.0144 0.1899 0.1899 0.2554 0.2554 1.0317 1.0317 1.1617 1.1617 1.4385 1.4385 1.4866 1.4866 6.3930 6.3930 6.3968 6.3968 6.6049 6.6049 6.6515 6.6515 k = 0.3200 0.5000-0.0000 ( 6756 PWs) bands (ev): -11.0723 -11.0723 -11.0722 -11.0722 -9.0658 -9.0658 -9.0658 -9.0658 -4.3453 -4.3453 -4.3413 -4.3413 -4.1388 -4.1388 -4.1263 -4.1263 -4.0153 -4.0153 -4.0062 -4.0062 0.1751 0.1751 0.2367 0.2367 1.0236 1.0236 1.1456 1.1456 1.4327 1.4327 1.4778 1.4778 6.4178 6.4178 6.4232 6.4232 6.6678 6.6678 6.7102 6.7102 k = 0.3400 0.5000-0.0000 ( 6750 PWs) bands (ev): -11.0696 -11.0696 -11.0695 -11.0695 -9.0729 -9.0729 -9.0729 -9.0729 -4.3421 -4.3421 -4.3385 -4.3385 -4.1342 -4.1342 -4.1230 -4.1230 -4.0058 -4.0058 -3.9979 -3.9979 0.1614 0.1614 0.2182 0.2182 1.0171 1.0171 1.1295 1.1295 1.4280 1.4280 1.4695 1.4695 6.4425 6.4425 6.4491 6.4491 6.7284 6.7284 6.7658 6.7658 k = 0.3600 0.5000-0.0000 ( 6746 PWs) bands (ev): -11.0671 -11.0671 -11.0671 -11.0671 -9.0794 -9.0794 -9.0794 -9.0794 -4.3393 -4.3393 -4.3361 -4.3361 -4.1303 -4.1303 -4.1206 -4.1206 -3.9964 -3.9964 -3.9895 -3.9895 0.1491 0.1491 0.2004 0.2004 1.0123 1.0123 1.1136 1.1136 1.4242 1.4242 1.4615 1.4615 6.4669 6.4669 6.4741 6.4741 6.7856 6.7856 6.8174 6.8174 k = 0.3800 0.5000-0.0000 ( 6752 PWs) bands (ev): -11.0649 -11.0649 -11.0648 -11.0648 -9.0853 -9.0853 -9.0853 -9.0853 -4.3368 -4.3368 -4.3340 -4.3340 -4.1270 -4.1270 -4.1189 -4.1189 -3.9874 -3.9874 -3.9816 -3.9816 0.1385 0.1385 0.1836 0.1836 1.0093 1.0093 1.0982 1.0982 1.4214 1.4214 1.4542 1.4542 6.4904 6.4904 6.4978 6.4978 6.8385 6.8385 6.8641 6.8641 k = 0.4000 0.5000-0.0000 ( 6754 PWs) bands (ev): -11.0629 -11.0629 -11.0629 -11.0629 -9.0904 -9.0904 -9.0904 -9.0904 -4.3347 -4.3347 -4.3323 -4.3323 -4.1243 -4.1243 -4.1176 -4.1176 -3.9791 -3.9791 -3.9744 -3.9744 0.1298 0.1298 0.1681 0.1681 1.0080 1.0080 1.0835 1.0835 1.4196 1.4196 1.4473 1.4473 6.5124 6.5124 6.5196 6.5196 6.8866 6.8866 6.9059 6.9059 k = 0.4200 0.5000-0.0000 ( 6750 PWs) bands (ev): -11.0612 -11.0612 -11.0612 -11.0612 -9.0948 -9.0948 -9.0948 -9.0948 -4.3329 -4.3329 -4.3310 -4.3310 -4.1222 -4.1222 -4.1169 -4.1169 -3.9719 -3.9719 -3.9682 -3.9682 0.1231 0.1231 0.1542 0.1542 1.0085 1.0085 1.0698 1.0698 1.4187 1.4187 1.4412 1.4412 6.5322 6.5322 6.5387 6.5387 6.9294 6.9294 6.9426 6.9426 k = 0.4400 0.5000-0.0000 ( 6738 PWs) bands (ev): -11.0599 -11.0599 -11.0599 -11.0599 -9.0982 -9.0982 -9.0982 -9.0982 -4.3314 -4.3314 -4.3299 -4.3299 -4.1204 -4.1204 -4.1165 -4.1165 -3.9659 -3.9659 -3.9632 -3.9632 0.1186 0.1186 0.1422 0.1422 1.0106 1.0106 1.0571 1.0571 1.4187 1.4187 1.4357 1.4357 6.5490 6.5490 6.5544 6.5544 6.9661 6.9661 6.9739 6.9739 k = 0.4600 0.5000-0.0000 ( 6730 PWs) bands (ev): -11.0589 -11.0589 -11.0589 -11.0589 -9.1007 -9.1007 -9.1007 -9.1007 -4.3302 -4.3302 -4.3293 -4.3293 -4.1190 -4.1190 -4.1164 -4.1164 -3.9614 -3.9614 -3.9596 -3.9596 0.1164 0.1164 0.1323 0.1323 1.0145 1.0145 1.0457 1.0457 1.4195 1.4195 1.4309 1.4309 6.5621 6.5621 6.5659 6.5659 6.9953 6.9953 6.9991 6.9991 k = 0.4800 0.5000-0.0000 ( 6712 PWs) bands (ev): -11.0583 -11.0583 -11.0583 -11.0583 -9.1022 -9.1022 -9.1022 -9.1022 -4.3295 -4.3295 -4.3290 -4.3290 -4.1179 -4.1179 -4.1166 -4.1166 -3.9584 -3.9584 -3.9575 -3.9575 0.1167 0.1167 0.1247 0.1247 1.0199 1.0199 1.0356 1.0356 1.4211 1.4211 1.4269 1.4269 6.5707 6.5707 6.5727 6.5727 7.0148 7.0148 7.0161 7.0161 k = 0.5000 0.5000-0.0000 ( 6700 PWs) bands (ev): -11.0581 -11.0581 -11.0581 -11.0581 -9.1027 -9.1027 -9.1027 -9.1027 -4.3290 -4.3290 -4.3290 -4.3290 -4.1171 -4.1171 -4.1171 -4.1171 -3.9571 -3.9571 -3.9571 -3.9571 0.1195 0.1195 0.1195 0.1195 1.0270 1.0270 1.0270 1.0270 1.4236 1.4236 1.4236 1.4236 6.5743 6.5743 6.5743 6.5743 7.0220 7.0220 7.0220 7.0220 k = 0.5000 0.5000-0.0000 ( 6700 PWs) bands (ev): -11.0581 -11.0581 -11.0581 -11.0581 -9.1027 -9.1027 -9.1027 -9.1027 -4.3290 -4.3290 -4.3290 -4.3290 -4.1171 -4.1171 -4.1171 -4.1171 -3.9571 -3.9571 -3.9571 -3.9571 0.1195 0.1195 0.1195 0.1195 1.0270 1.0270 1.0270 1.0270 1.4236 1.4236 1.4236 1.4236 6.5743 6.5743 6.5743 6.5743 7.0220 7.0220 7.0220 7.0220 k = 0.4857 0.4857-0.0000 ( 6716 PWs) bands (ev): -11.0588 -11.0588 -11.0579 -11.0579 -9.1024 -9.1024 -9.1020 -9.1020 -4.3297 -4.3297 -4.3287 -4.3287 -4.1179 -4.1179 -4.1166 -4.1166 -3.9588 -3.9588 -3.9572 -3.9572 0.1167 0.1167 0.1248 0.1248 1.0199 1.0199 1.0357 1.0357 1.4211 1.4211 1.4269 1.4269 6.5685 6.5685 6.5748 6.5748 7.0145 7.0145 7.0162 7.0162 k = 0.4714 0.4714-0.0000 ( 6722 PWs) bands (ev): -11.0606 -11.0606 -11.0572 -11.0572 -9.1014 -9.1014 -9.0999 -9.0999 -4.3315 -4.3315 -4.3280 -4.3280 -4.1192 -4.1192 -4.1162 -4.1162 -3.9633 -3.9633 -3.9578 -3.9578 0.1164 0.1164 0.1326 0.1326 1.0143 1.0143 1.0460 1.0460 1.4192 1.4192 1.4312 1.4312 6.5521 6.5521 6.5756 6.5756 6.9946 6.9946 6.9990 6.9990 k = 0.4571 0.4571-0.0000 ( 6736 PWs) bands (ev): -11.0637 -11.0637 -11.0561 -11.0561 -9.0998 -9.0998 -9.0964 -9.0964 -4.3345 -4.3345 -4.3268 -4.3268 -4.1210 -4.1210 -4.1158 -4.1158 -3.9708 -3.9708 -3.9588 -3.9588 0.1186 0.1186 0.1428 0.1428 1.0103 1.0103 1.0578 1.0578 1.4179 1.4179 1.4367 1.4367 6.5266 6.5266 6.5765 6.5765 6.9664 6.9664 6.9725 6.9725 k = 0.4429 0.4429-0.0000 ( 6752 PWs) bands (ev): -11.0680 -11.0680 -11.0546 -11.0546 -9.0975 -9.0975 -9.0915 -9.0915 -4.3387 -4.3387 -4.3251 -4.3251 -4.1234 -4.1234 -4.1154 -4.1154 -3.9812 -3.9812 -3.9601 -3.9601 0.1231 0.1231 0.1555 0.1555 1.0078 1.0078 1.0710 1.0710 1.4170 1.4170 1.4434 1.4434 6.4937 6.4937 6.5768 6.5768 6.9332 6.9332 6.9386 6.9386 k = 0.4286 0.4286-0.0000 ( 6756 PWs) bands (ev): -11.0734 -11.0734 -11.0526 -11.0526 -9.0947 -9.0947 -9.0854 -9.0854 -4.3440 -4.3440 -4.3230 -4.3230 -4.1265 -4.1265 -4.1150 -4.1150 -3.9943 -3.9943 -3.9617 -3.9617 0.1298 0.1298 0.1704 0.1704 1.0069 1.0069 1.0856 1.0856 1.4167 1.4167 1.4513 1.4513 6.4555 6.4555 6.5752 6.5752 6.8968 6.8968 6.9000 6.9000 k = 0.4143 0.4143-0.0000 ( 6758 PWs) bands (ev): -11.0798 -11.0798 -11.0502 -11.0502 -9.0913 -9.0913 -9.0781 -9.0781 -4.3503 -4.3503 -4.3203 -4.3203 -4.1302 -4.1302 -4.1146 -4.1146 -4.0100 -4.0100 -3.9637 -3.9637 0.1387 0.1387 0.1875 0.1875 1.0075 1.0075 1.1016 1.1016 1.4169 1.4169 1.4606 1.4606 6.4135 6.4135 6.5703 6.5703 6.8548 6.8548 6.8615 6.8615 k = 0.4000 0.4000-0.0000 ( 6754 PWs) bands (ev): -11.0873 -11.0873 -11.0474 -11.0474 -9.0872 -9.0872 -9.0697 -9.0697 -4.3577 -4.3577 -4.3171 -4.3171 -4.1345 -4.1345 -4.1143 -4.1143 -4.0280 -4.0280 -3.9658 -3.9658 0.1496 0.1496 0.2067 0.2067 1.0096 1.0096 1.1187 1.1187 1.4178 1.4178 1.4711 1.4711 6.3692 6.3692 6.5602 6.5602 6.8085 6.8085 6.8237 6.8237 k = 0.3857 0.3857-0.0000 ( 6750 PWs) bands (ev): -11.0956 -11.0956 -11.0443 -11.0443 -9.0827 -9.0827 -9.0603 -9.0603 -4.3659 -4.3659 -4.3135 -4.3135 -4.1395 -4.1395 -4.1142 -4.1142 -4.0481 -4.0481 -3.9682 -3.9682 0.1622 0.1622 0.2279 0.2279 1.0132 1.0132 1.1368 1.1368 1.4195 1.4195 1.4829 1.4829 6.3236 6.3236 6.5427 6.5427 6.7602 6.7602 6.7861 6.7861 k = 0.3714 0.3714-0.0000 ( 6758 PWs) bands (ev): -11.1047 -11.1047 -11.0408 -11.0408 -9.0776 -9.0776 -9.0499 -9.0499 -4.3751 -4.3751 -4.3094 -4.3094 -4.1450 -4.1450 -4.1145 -4.1145 -4.0698 -4.0698 -3.9706 -3.9706 0.1765 0.1765 0.2507 0.2507 1.0182 1.0182 1.1558 1.1558 1.4223 1.4223 1.4959 1.4959 6.2775 6.2775 6.5161 6.5161 6.7106 6.7106 6.7488 6.7488 k = 0.3571 0.3571-0.0000 ( 6738 PWs) bands (ev): -11.1146 -11.1146 -11.0369 -11.0369 -9.0720 -9.0720 -9.0388 -9.0388 -4.3850 -4.3850 -4.3049 -4.3049 -4.1511 -4.1511 -4.1166 -4.1166 -4.0915 -4.0915 -3.9731 -3.9731 0.1921 0.1921 0.2752 0.2752 1.0246 1.0246 1.1753 1.1753 1.4264 1.4264 1.5099 1.5099 6.2316 6.2316 6.4794 6.4794 6.6604 6.6604 6.7121 6.7121 k = 0.3429 0.3429-0.0000 ( 6740 PWs) bands (ev): -11.1250 -11.1250 -11.0328 -11.0328 -9.0661 -9.0661 -9.0270 -9.0270 -4.3956 -4.3956 -4.2999 -4.2999 -4.1578 -4.1578 -4.1280 -4.1280 -4.1058 -4.1058 -3.9756 -3.9756 0.2088 0.2088 0.3011 0.3011 1.0323 1.0323 1.1952 1.1952 1.4320 1.4320 1.5248 1.5248 6.1864 6.1864 6.4333 6.4333 6.6103 6.6103 6.6761 6.6761 k = 0.3286 0.3286-0.0000 ( 6730 PWs) bands (ev): -11.1359 -11.1359 -11.0284 -11.0284 -9.0597 -9.0597 -9.0147 -9.0147 -4.4068 -4.4068 -4.2945 -4.2945 -4.1650 -4.1650 -4.1515 -4.1515 -4.1093 -4.1093 -3.9779 -3.9779 0.2265 0.2265 0.3282 0.3282 1.0414 1.0414 1.2152 1.2152 1.4395 1.4395 1.5406 1.5406 6.1422 6.1422 6.3796 6.3796 6.5607 6.5607 6.6410 6.6410 k = 0.3143 0.3143-0.0000 ( 6736 PWs) bands (ev): -11.1472 -11.1472 -11.0238 -11.0238 -9.0529 -9.0529 -9.0019 -9.0019 -4.4186 -4.4186 -4.2888 -4.2888 -4.1794 -4.1794 -4.1719 -4.1719 -4.1106 -4.1106 -3.9801 -3.9801 0.2448 0.2448 0.3563 0.3563 1.0518 1.0518 1.2348 1.2348 1.4490 1.4490 1.5571 1.5571 6.0994 6.0994 6.3204 6.3204 6.5121 6.5121 6.6071 6.6071 k = 0.3000 0.3000-0.0000 ( 6726 PWs) bands (ev): -11.1588 -11.1588 -11.0190 -11.0190 -9.0459 -9.0459 -8.9888 -8.9888 -4.4307 -4.4307 -4.2827 -4.2827 -4.2076 -4.2076 -4.1800 -4.1800 -4.1116 -4.1116 -3.9821 -3.9821 0.2636 0.2636 0.3853 0.3853 1.0634 1.0634 1.2539 1.2539 1.4608 1.4608 1.5741 1.5741 6.0581 6.0581 6.2580 6.2580 6.4649 6.4649 6.5746 6.5746 k = 0.2857 0.2857-0.0000 ( 6726 PWs) bands (ev): -11.1706 -11.1706 -11.0140 -11.0140 -9.0386 -9.0386 -8.9756 -8.9756 -4.4433 -4.4433 -4.2763 -4.2763 -4.2368 -4.2368 -4.1881 -4.1881 -4.1128 -4.1128 -3.9837 -3.9837 0.2825 0.2825 0.4149 0.4149 1.0762 1.0762 1.2721 1.2721 1.4750 1.4750 1.5915 1.5915 6.0186 6.0186 6.1940 6.1940 6.4192 6.4192 6.5436 6.5436 k = 0.2714 0.2714-0.0000 ( 6724 PWs) bands (ev): -11.1825 -11.1825 -11.0089 -11.0089 -9.0311 -9.0311 -8.9623 -8.9623 -4.4561 -4.4561 -4.2700 -4.2700 -4.2663 -4.2663 -4.1963 -4.1963 -4.1142 -4.1142 -3.9850 -3.9850 0.3015 0.3015 0.4449 0.4449 1.0901 1.0901 1.2893 1.2893 1.4915 1.4915 1.6092 1.6092 5.9810 5.9810 6.1299 6.1299 6.3754 6.3754 6.5142 6.5142 k = 0.2571 0.2571-0.0000 ( 6720 PWs) bands (ev): -11.1943 -11.1943 -11.0037 -11.0037 -9.0235 -9.0235 -8.9490 -8.9490 -4.4691 -4.4691 -4.2963 -4.2963 -4.2634 -4.2634 -4.2043 -4.2043 -4.1159 -4.1159 -3.9859 -3.9859 0.3202 0.3202 0.4752 0.4752 1.1049 1.1049 1.3054 1.3054 1.5104 1.5104 1.6270 1.6270 5.9451 5.9451 6.0665 6.0665 6.3337 6.3337 6.4866 6.4866 k = 0.2429 0.2429-0.0000 ( 6716 PWs) bands (ev): -11.2060 -11.2060 -10.9985 -10.9985 -9.0158 -9.0158 -8.9359 -8.9359 -4.4822 -4.4822 -4.3259 -4.3259 -4.2573 -4.2573 -4.2118 -4.2118 -4.1179 -4.1179 -3.9865 -3.9865 0.3385 0.3385 0.5055 0.5055 1.1205 1.1205 1.3205 1.3205 1.5312 1.5312 1.6447 1.6447 5.9111 5.9111 6.0046 6.0046 6.2941 6.2941 6.4529 6.4529 k = 0.2286 0.2286-0.0000 ( 6708 PWs) bands (ev): -11.2175 -11.2175 -10.9932 -10.9932 -9.0081 -9.0081 -8.9230 -8.9230 -4.4952 -4.4952 -4.3550 -4.3550 -4.2525 -4.2525 -4.2179 -4.2179 -4.1201 -4.1201 -3.9866 -3.9866 0.3562 0.3562 0.5356 0.5356 1.1368 1.1368 1.3347 1.3347 1.5536 1.5536 1.6622 1.6622 5.8788 5.8788 5.9449 5.9449 6.2570 6.2570 6.3801 6.3801 k = 0.2143 0.2143-0.0000 ( 6700 PWs) bands (ev): -11.2288 -11.2288 -10.9880 -10.9880 -9.0004 -9.0004 -8.9105 -8.9105 -4.5081 -4.5081 -4.3836 -4.3836 -4.2504 -4.2504 -4.2211 -4.2211 -4.1227 -4.1227 -3.9865 -3.9865 0.3733 0.3733 0.5653 0.5653 1.1535 1.1535 1.3482 1.3482 1.5772 1.5772 1.6794 1.6794 5.8480 5.8480 5.8878 5.8878 6.2222 6.2222 6.3102 6.3102 k = 0.2000 0.2000-0.0000 ( 6712 PWs) bands (ev): -11.2396 -11.2396 -10.9829 -10.9829 -8.9928 -8.9928 -8.8984 -8.8984 -4.5209 -4.5209 -4.4114 -4.4114 -4.2526 -4.2526 -4.2199 -4.2199 -4.1254 -4.1254 -3.9860 -3.9860 0.3896 0.3896 0.5944 0.5944 1.1704 1.1704 1.3612 1.3612 1.6015 1.6015 1.6962 1.6962 5.8183 5.8183 5.8337 5.8337 6.1897 6.1897 6.2462 6.2462 k = 0.1857 0.1857-0.0000 ( 6699 PWs) bands (ev): -11.2501 -11.2501 -10.9780 -10.9780 -8.9854 -8.9854 -8.8868 -8.8868 -4.5332 -4.5332 -4.4381 -4.4381 -4.2579 -4.2579 -4.2155 -4.2155 -4.1281 -4.1281 -3.9853 -3.9853 0.4050 0.4050 0.6227 0.6227 1.1873 1.1873 1.3737 1.3737 1.6261 1.6261 1.7123 1.7123 5.7819 5.7819 5.7904 5.7904 6.1592 6.1592 6.1893 6.1893 k = 0.1714 0.1714-0.0000 ( 6685 PWs) bands (ev): -11.2600 -11.2600 -10.9732 -10.9732 -8.9783 -8.9783 -8.8758 -8.8758 -4.5452 -4.5452 -4.4635 -4.4635 -4.2644 -4.2644 -4.2097 -4.2097 -4.1310 -4.1310 -3.9843 -3.9843 0.4194 0.4194 0.6500 0.6500 1.2039 1.2039 1.3859 1.3859 1.6505 1.6505 1.7278 1.7278 5.7345 5.7345 5.7619 5.7619 6.1274 6.1274 6.1434 6.1434 k = 0.1571 0.1571-0.0000 ( 6689 PWs) bands (ev): -11.2694 -11.2694 -10.9686 -10.9686 -8.9714 -8.9714 -8.8655 -8.8655 -4.5567 -4.5567 -4.4876 -4.4876 -4.2713 -4.2713 -4.2035 -4.2035 -4.1337 -4.1337 -3.9832 -3.9832 0.4328 0.4328 0.6760 0.6760 1.2198 1.2198 1.3979 1.3979 1.6743 1.6743 1.7424 1.7424 5.6904 5.6904 5.7340 5.7340 6.0899 6.0899 6.1135 6.1135 k = 0.1429 0.1429-0.0000 ( 6697 PWs) bands (ev): -11.2781 -11.2781 -10.9642 -10.9642 -8.9649 -8.9649 -8.8559 -8.8559 -4.5676 -4.5676 -4.5102 -4.5102 -4.2780 -4.2780 -4.1974 -4.1974 -4.1363 -4.1363 -3.9820 -3.9820 0.4452 0.4452 0.7006 0.7006 1.2350 1.2350 1.4096 1.4096 1.6972 1.6972 1.7562 1.7562 5.6500 5.6500 5.7061 5.7061 6.0557 6.0557 6.0907 6.0907 k = 0.1286 0.1286-0.0000 ( 6705 PWs) bands (ev): -11.2862 -11.2862 -10.9602 -10.9602 -8.9589 -8.9589 -8.8470 -8.8470 -4.5777 -4.5777 -4.5311 -4.5311 -4.2844 -4.2844 -4.1916 -4.1916 -4.1387 -4.1387 -3.9808 -3.9808 0.4566 0.4566 0.7236 0.7236 1.2490 1.2490 1.4211 1.4211 1.7187 1.7187 1.7691 1.7691 5.6133 5.6133 5.6785 5.6785 6.0286 6.0286 6.0713 6.0713 k = 0.1143 0.1143-0.0000 ( 6687 PWs) bands (ev): -11.2935 -11.2935 -10.9564 -10.9564 -8.9533 -8.9533 -8.8390 -8.8390 -4.5871 -4.5871 -4.5501 -4.5501 -4.2904 -4.2904 -4.1863 -4.1863 -4.1407 -4.1407 -3.9796 -3.9796 0.4668 0.4668 0.7447 0.7447 1.2617 1.2617 1.4321 1.4321 1.7385 1.7385 1.7811 1.7811 5.5804 5.5804 5.6516 5.6516 6.0084 6.0084 6.0547 6.0547 k = 0.1000 0.1000-0.0000 ( 6683 PWs) bands (ev): -11.3001 -11.3001 -10.9531 -10.9531 -8.9482 -8.9482 -8.8318 -8.8318 -4.5955 -4.5955 -4.5671 -4.5671 -4.2958 -4.2958 -4.1817 -4.1817 -4.1422 -4.1422 -3.9784 -3.9784 0.4758 0.4758 0.7638 0.7638 1.2730 1.2730 1.4426 1.4426 1.7561 1.7561 1.7923 1.7923 5.5514 5.5514 5.6258 5.6258 5.9946 5.9946 6.0406 6.0406 k = 0.0857 0.0857-0.0000 ( 6689 PWs) bands (ev): -11.3059 -11.3059 -10.9501 -10.9501 -8.9437 -8.9437 -8.8255 -8.8255 -4.6031 -4.6031 -4.5822 -4.5822 -4.3007 -4.3007 -4.1780 -4.1780 -4.1432 -4.1432 -3.9773 -3.9773 0.4837 0.4837 0.7808 0.7808 1.2828 1.2828 1.4523 1.4523 1.7713 1.7713 1.8027 1.8027 5.5263 5.5263 5.6020 5.6020 5.9861 5.9861 6.0290 6.0290 k = 0.0714 0.0714-0.0000 ( 6685 PWs) bands (ev): -11.3108 -11.3108 -10.9475 -10.9475 -8.9398 -8.9398 -8.8201 -8.8201 -4.6096 -4.6096 -4.5950 -4.5950 -4.3048 -4.3048 -4.1752 -4.1752 -4.1437 -4.1437 -3.9763 -3.9763 0.4905 0.4905 0.7954 0.7954 1.2911 1.2911 1.4611 1.4611 1.7838 1.7838 1.8122 1.8122 5.5050 5.5050 5.5807 5.5807 5.9816 5.9816 6.0200 6.0200 k = 0.0571 0.0571-0.0000 ( 6677 PWs) bands (ev): -11.3149 -11.3149 -10.9454 -10.9454 -8.9366 -8.9366 -8.8157 -8.8157 -4.6150 -4.6150 -4.6056 -4.6056 -4.3083 -4.3083 -4.1732 -4.1732 -4.1436 -4.1436 -3.9754 -3.9754 0.4960 0.4960 0.8076 0.8076 1.2978 1.2978 1.4687 1.4687 1.7936 1.7936 1.8208 1.8208 5.4877 5.4877 5.5626 5.5626 5.9797 5.9797 6.0136 6.0136 k = 0.0429 0.0429-0.0000 ( 6677 PWs) bands (ev): -11.3181 -11.3181 -10.9437 -10.9437 -8.9340 -8.9340 -8.8122 -8.8122 -4.6192 -4.6192 -4.6140 -4.6140 -4.3110 -4.3110 -4.1719 -4.1719 -4.1433 -4.1433 -3.9747 -3.9747 0.5004 0.5004 0.8172 0.8172 1.3030 1.3030 1.4749 1.4749 1.8008 1.8008 1.8280 1.8280 5.4742 5.4742 5.5480 5.5480 5.9790 5.9790 6.0098 6.0098 k = 0.0286 0.0286-0.0000 ( 6683 PWs) bands (ev): -11.3203 -11.3203 -10.9425 -10.9425 -8.9322 -8.9322 -8.8097 -8.8097 -4.6223 -4.6223 -4.6200 -4.6200 -4.3129 -4.3129 -4.1712 -4.1712 -4.1429 -4.1429 -3.9742 -3.9742 0.5035 0.5035 0.8242 0.8242 1.3066 1.3066 1.4794 1.4794 1.8057 1.8057 1.8335 1.8335 5.4646 5.4646 5.5374 5.5374 5.9787 5.9787 6.0082 6.0082 k = 0.0143 0.0143-0.0000 ( 6677 PWs) bands (ev): -11.3217 -11.3217 -10.9417 -10.9417 -8.9311 -8.9311 -8.8082 -8.8082 -4.6241 -4.6241 -4.6236 -4.6236 -4.3141 -4.3141 -4.1709 -4.1709 -4.1425 -4.1425 -3.9739 -3.9739 0.5053 0.5053 0.8284 0.8284 1.3088 1.3088 1.4822 1.4822 1.8086 1.8086 1.8369 1.8369 5.4589 5.4589 5.5310 5.5310 5.9784 5.9784 6.0079 6.0079 k = 0.0000 0.0000 0.0000 ( 6675 PWs) bands (ev): -11.3222 -11.3222 -10.9415 -10.9415 -8.9307 -8.9307 -8.8077 -8.8077 -4.6248 -4.6248 -4.6247 -4.6247 -4.3145 -4.3145 -4.1708 -4.1708 -4.1423 -4.1423 -3.9738 -3.9738 0.5059 0.5059 0.8298 0.8298 1.3095 1.3095 1.4831 1.4831 1.8095 1.8095 1.8381 1.8381 5.4569 5.4569 5.5288 5.5288 5.9782 5.9782 6.0079 6.0079 k = 0.0000 0.0000 0.0000 ( 6675 PWs) bands (ev): -11.3222 -11.3222 -10.9415 -10.9415 -8.9307 -8.9307 -8.8077 -8.8077 -4.6248 -4.6248 -4.6247 -4.6247 -4.3145 -4.3145 -4.1708 -4.1708 -4.1423 -4.1423 -3.9738 -3.9738 0.5059 0.5059 0.8298 0.8298 1.3095 1.3095 1.4831 1.4831 1.8095 1.8095 1.8381 1.8381 5.4569 5.4569 5.5288 5.5288 5.9782 5.9782 6.0079 6.0079 k = 0.0000 0.0000 0.0202 ( 6679 PWs) bands (ev): -11.3218 -11.3218 -10.9413 -10.9413 -8.9305 -8.9305 -8.8081 -8.8081 -4.6244 -4.6244 -4.6243 -4.6243 -4.3150 -4.3150 -4.1706 -4.1706 -4.1422 -4.1422 -3.9747 -3.9747 0.5039 0.5039 0.8285 0.8285 1.3074 1.3074 1.4799 1.4799 1.8075 1.8075 1.8372 1.8372 5.4438 5.4438 5.5491 5.5491 5.9804 5.9804 6.0104 6.0104 k = 0.0000 0.0000 0.0405 ( 6683 PWs) bands (ev): -11.3205 -11.3205 -10.9409 -10.9409 -8.9300 -8.9300 -8.8094 -8.8094 -4.6231 -4.6231 -4.6231 -4.6231 -4.3164 -4.3164 -4.1700 -4.1700 -4.1416 -4.1416 -3.9772 -3.9772 0.4978 0.4978 0.8246 0.8246 1.3009 1.3009 1.4705 1.4705 1.8012 1.8012 1.8344 1.8344 5.4223 5.4223 5.5921 5.5921 5.9869 5.9869 6.0179 6.0179 k = 0.0000 0.0000 0.0607 ( 6691 PWs) bands (ev): -11.3185 -11.3185 -10.9401 -10.9401 -8.9292 -8.9292 -8.8114 -8.8114 -4.6212 -4.6212 -4.6210 -4.6210 -4.3187 -4.3187 -4.1691 -4.1691 -4.1407 -4.1407 -3.9813 -3.9813 0.4878 0.4878 0.8180 0.8180 1.2902 1.2902 1.4551 1.4551 1.7908 1.7908 1.8299 1.8299 5.4046 5.4046 5.6456 5.6456 5.9978 5.9978 6.0302 6.0302 k = 0.0000 0.0000 0.0809 ( 6679 PWs) bands (ev): -11.3156 -11.3156 -10.9391 -10.9391 -8.9281 -8.9281 -8.8143 -8.8143 -4.6185 -4.6185 -4.6181 -4.6181 -4.3220 -4.3220 -4.1678 -4.1678 -4.1394 -4.1394 -3.9870 -3.9870 0.4739 0.4739 0.8087 0.8087 1.2754 1.2754 1.4342 1.4342 1.7763 1.7763 1.8235 1.8235 5.3931 5.3931 5.7067 5.7067 6.0130 6.0130 6.0474 6.0474 k = 0.0000 0.0000 0.1011 ( 6703 PWs) bands (ev): -11.3120 -11.3120 -10.9378 -10.9378 -8.9267 -8.9267 -8.8179 -8.8179 -4.6150 -4.6150 -4.6143 -4.6143 -4.3262 -4.3262 -4.1661 -4.1661 -4.1377 -4.1377 -3.9943 -3.9943 0.4565 0.4565 0.7967 0.7967 1.2568 1.2568 1.4085 1.4085 1.7577 1.7577 1.8153 1.8153 5.3887 5.3887 5.7745 5.7745 6.0326 6.0326 6.0691 6.0691 k = 0.0000 0.0000 0.1214 ( 6695 PWs) bands (ev): -11.3075 -11.3075 -10.9362 -10.9362 -8.9252 -8.9252 -8.8221 -8.8221 -4.6108 -4.6108 -4.6097 -4.6097 -4.3311 -4.3311 -4.1641 -4.1641 -4.1357 -4.1357 -4.0030 -4.0030 0.4358 0.4358 0.7819 0.7819 1.2347 1.2347 1.3785 1.3785 1.7352 1.7352 1.8054 1.8054 5.3916 5.3916 5.8479 5.8479 6.0570 6.0570 6.0953 6.0953 k = 0.0000 0.0000 0.1416 ( 6679 PWs) bands (ev): -11.3023 -11.3023 -10.9343 -10.9343 -8.9235 -8.9235 -8.8269 -8.8269 -4.6059 -4.6059 -4.6044 -4.6044 -4.3368 -4.3368 -4.1617 -4.1617 -4.1334 -4.1334 -4.0131 -4.0131 0.4122 0.4122 0.7643 0.7643 1.2094 1.2094 1.3450 1.3450 1.7091 1.7091 1.7938 1.7938 5.4018 5.4018 5.9254 5.9254 6.0870 6.0870 6.1256 6.1256 k = 0.0000 0.0000 0.1618 ( 6679 PWs) bands (ev): -11.2965 -11.2965 -10.9322 -10.9322 -8.9218 -8.9218 -8.8322 -8.8322 -4.6003 -4.6003 -4.5983 -4.5983 -4.3432 -4.3432 -4.1590 -4.1590 -4.1308 -4.1308 -4.0246 -4.0246 0.3858 0.3858 0.7439 0.7439 1.1811 1.1811 1.3087 1.3087 1.6796 1.6796 1.7807 1.7807 5.4194 5.4194 6.0039 6.0039 6.1250 6.1250 6.1599 6.1599 k = 0.0000 0.0000 0.1821 ( 6687 PWs) bands (ev): -11.2899 -11.2899 -10.9299 -10.9299 -8.9204 -8.9204 -8.8377 -8.8377 -4.5941 -4.5941 -4.5916 -4.5916 -4.3502 -4.3502 -4.1560 -4.1560 -4.1280 -4.1280 -4.0371 -4.0371 0.3571 0.3571 0.7207 0.7207 1.1502 1.1502 1.2702 1.2702 1.6470 1.6470 1.7660 1.7660 5.4441 5.4441 6.0762 6.0762 6.1776 6.1776 6.1978 6.1978 k = 0.0000 0.0000 0.2023 ( 6691 PWs) bands (ev): -11.2828 -11.2828 -10.9274 -10.9274 -8.9194 -8.9194 -8.8432 -8.8432 -4.5873 -4.5873 -4.5842 -4.5842 -4.3578 -4.3578 -4.1527 -4.1527 -4.1249 -4.1249 -4.0508 -4.0508 0.3264 0.3264 0.6948 0.6948 1.1172 1.1172 1.2301 1.2301 1.6119 1.6119 1.7499 1.7499 5.4759 5.4759 6.1346 6.1346 6.2390 6.2391 6.2514 6.2514 k = 0.0000 0.0000 0.2225 ( 6691 PWs) bands (ev): -11.2750 -11.2750 -10.9247 -10.9247 -8.9191 -8.9191 -8.8483 -8.8483 -4.5799 -4.5799 -4.5762 -4.5762 -4.3659 -4.3659 -4.1492 -4.1492 -4.1216 -4.1216 -4.0654 -4.0654 0.2941 0.2941 0.6664 0.6664 1.0824 1.0824 1.1889 1.1889 1.5747 1.5747 1.7325 1.7325 5.5144 5.5144 6.1830 6.1830 6.2833 6.2833 6.3419 6.3419 k = 0.0000 0.0000 0.2427 ( 6707 PWs) bands (ev): -11.2667 -11.2667 -10.9218 -10.9218 -8.9201 -8.9201 -8.8526 -8.8526 -4.5721 -4.5721 -4.5676 -4.5676 -4.3743 -4.3743 -4.1454 -4.1454 -4.1181 -4.1181 -4.0807 -4.0807 0.2605 0.2605 0.6356 0.6356 1.0460 1.0460 1.1470 1.1470 1.5359 1.5359 1.7141 1.7141 5.5594 5.5594 6.2281 6.2281 6.3303 6.3303 6.3901 6.3901 k = 0.0000 0.0000 0.2630 ( 6691 PWs) bands (ev): -11.2580 -11.2580 -10.9188 -10.9188 -8.9226 -8.9226 -8.8556 -8.8556 -4.5638 -4.5638 -4.5585 -4.5585 -4.3829 -4.3829 -4.1415 -4.1415 -4.1144 -4.1144 -4.0968 -4.0968 0.2260 0.2260 0.6027 0.6027 1.0086 1.0086 1.1050 1.1050 1.4960 1.4960 1.6947 1.6947 5.6103 5.6103 6.2731 6.2731 6.3797 6.3797 6.4223 6.4223 k = 0.0000 0.0000 0.2832 ( 6687 PWs) bands (ev): -11.2488 -11.2488 -10.9156 -10.9156 -8.9270 -8.9270 -8.8571 -8.8571 -4.5551 -4.5551 -4.5491 -4.5491 -4.3918 -4.3918 -4.1374 -4.1374 -4.1137 -4.1137 -4.1103 -4.1103 0.1909 0.1909 0.5680 0.5680 0.9704 0.9704 1.0629 1.0629 1.4555 1.4555 1.6746 1.6746 5.6669 5.6669 6.3188 6.3188 6.4311 6.4311 6.4568 6.4568 k = 0.0000 0.0000 0.3034 ( 6695 PWs) bands (ev): -11.2393 -11.2393 -10.9124 -10.9124 -8.9333 -8.9333 -8.8571 -8.8571 -4.5462 -4.5462 -4.5393 -4.5393 -4.4007 -4.4007 -4.1333 -4.1333 -4.1304 -4.1304 -4.1067 -4.1067 0.1556 0.1556 0.5319 0.5319 0.9318 0.9318 1.0211 1.0211 1.4148 1.4148 1.6539 1.6539 5.7286 5.7286 6.3656 6.3656 6.4840 6.4840 6.4935 6.4935 k = 0.0000 0.0000 0.3237 ( 6683 PWs) bands (ev): -11.2294 -11.2294 -10.9091 -10.9091 -8.9410 -8.9410 -8.8557 -8.8557 -4.5369 -4.5369 -4.5291 -4.5291 -4.4097 -4.4097 -4.1475 -4.1475 -4.1290 -4.1290 -4.1028 -4.1028 0.1203 0.1203 0.4946 0.4946 0.8931 0.8931 0.9797 0.9797 1.3746 1.3746 1.6328 1.6328 5.7950 5.7950 6.4135 6.4135 6.5224 6.5224 6.5339 6.5339 k = 0.0000 0.0000 0.3439 ( 6683 PWs) bands (ev): -11.2195 -11.2195 -10.9058 -10.9058 -8.9500 -8.9500 -8.8533 -8.8533 -4.5275 -4.5275 -4.5188 -4.5188 -4.4186 -4.4186 -4.1647 -4.1647 -4.1248 -4.1248 -4.0988 -4.0988 0.0855 0.0855 0.4567 0.4567 0.8546 0.8546 0.9390 0.9390 1.3350 1.3350 1.6116 1.6116 5.8653 5.8653 6.4624 6.4624 6.5402 6.5402 6.5745 6.5745 k = 0.0000 0.0000 0.3641 ( 6667 PWs) bands (ev): -11.2093 -11.2093 -10.9024 -10.9024 -8.9598 -8.9598 -8.8503 -8.8503 -4.5180 -4.5180 -4.5084 -4.5084 -4.4273 -4.4273 -4.1818 -4.1818 -4.1205 -4.1205 -4.0949 -4.0949 0.0513 0.0513 0.4185 0.4185 0.8166 0.8166 0.8991 0.8991 1.2966 1.2966 1.5903 1.5903 5.9391 5.9391 6.5121 6.5121 6.5576 6.5576 6.6177 6.6177 k = 0.0000 0.0000 0.3843 ( 6671 PWs) bands (ev): -11.1992 -11.1992 -10.8991 -10.8991 -8.9701 -8.9701 -8.8467 -8.8467 -4.5085 -4.5085 -4.4980 -4.4980 -4.4358 -4.4358 -4.1987 -4.1987 -4.1164 -4.1164 -4.0911 -4.0911 0.0180 0.0180 0.3804 0.3804 0.7795 0.7795 0.8601 0.8601 1.2596 1.2596 1.5692 1.5692 6.0156 6.0156 6.5625 6.5625 6.5751 6.5751 6.6629 6.6629 k = 0.0000 0.0000 0.4046 ( 6671 PWs) bands (ev): -11.1891 -11.1891 -10.8958 -10.8958 -8.9807 -8.9807 -8.8429 -8.8429 -4.4991 -4.4991 -4.4878 -4.4878 -4.4439 -4.4439 -4.2152 -4.2152 -4.1123 -4.1123 -4.0873 -4.0873 -0.0141 -0.0141 0.3427 0.3427 0.7434 0.7434 0.8222 0.8222 1.2243 1.2243 1.5486 1.5486 6.0941 6.0941 6.5926 6.5926 6.6133 6.6133 6.7098 6.7098 k = 0.0000 0.0000 0.4248 ( 6671 PWs) bands (ev): -11.1791 -11.1791 -10.8926 -10.8926 -8.9915 -8.9915 -8.8390 -8.8390 -4.4898 -4.4898 -4.4780 -4.4780 -4.4513 -4.4513 -4.2312 -4.2312 -4.1084 -4.1084 -4.0837 -4.0837 -0.0447 -0.0447 0.3060 0.3060 0.7087 0.7087 0.7856 0.7856 1.1909 1.1909 1.5284 1.5284 6.1738 6.1738 6.6099 6.6099 6.6643 6.6643 6.7583 6.7584 k = 0.0000 0.0000 0.4450 ( 6655 PWs) bands (ev): -11.1694 -11.1694 -10.8896 -10.8896 -9.0021 -9.0021 -8.8350 -8.8350 -4.4807 -4.4807 -4.4700 -4.4700 -4.4567 -4.4567 -4.2466 -4.2466 -4.1046 -4.1046 -4.0803 -4.0803 -0.0737 -0.0737 0.2704 0.2704 0.6755 0.6755 0.7506 0.7506 1.1596 1.1596 1.5091 1.5091 6.2540 6.2540 6.6270 6.6270 6.7153 6.7153 6.8082 6.8082 k = 0.0000 0.0000 0.4653 ( 6671 PWs) bands (ev): -11.1600 -11.1600 -10.8866 -10.8866 -9.0126 -9.0126 -8.8310 -8.8310 -4.4720 -4.4720 -4.4700 -4.4700 -4.4541 -4.4541 -4.2613 -4.2613 -4.1011 -4.1011 -4.0770 -4.0770 -0.1009 -0.1009 0.2364 0.2364 0.6442 0.6442 0.7172 0.7172 1.1304 1.1304 1.4906 1.4906 6.3336 6.3336 6.6436 6.6436 6.7660 6.7660 6.8590 6.8590 k = 0.0000 0.0000 0.4855 ( 6671 PWs) bands (ev): -11.1511 -11.1511 -10.8838 -10.8838 -9.0226 -9.0226 -8.8272 -8.8272 -4.4753 -4.4753 -4.4637 -4.4637 -4.4461 -4.4461 -4.2750 -4.2750 -4.0978 -4.0978 -4.0739 -4.0739 -0.1261 -0.1261 0.2042 0.2042 0.6148 0.6148 0.6859 0.6859 1.1036 1.1036 1.4731 1.4731 6.4115 6.4115 6.6596 6.6596 6.8162 6.8162 6.9104 6.9104 k = 0.0000 0.0000 0.5057 ( 6671 PWs) bands (ev): -11.1426 -11.1426 -10.8812 -10.8812 -9.0321 -9.0321 -8.8236 -8.8236 -4.4810 -4.4810 -4.4560 -4.4560 -4.4377 -4.4377 -4.2877 -4.2877 -4.0947 -4.0947 -4.0711 -4.0711 -0.1492 -0.1492 0.1742 0.1742 0.5877 0.5877 0.6567 0.6567 1.0791 1.0791 1.4569 1.4569 6.4868 6.4868 6.6747 6.6747 6.8656 6.8656 6.9619 6.9619 k = 0.0000 0.0000 0.5259 ( 6671 PWs) bands (ev): -11.1348 -11.1348 -10.8788 -10.8788 -9.0410 -9.0410 -8.8202 -8.8202 -4.4864 -4.4864 -4.4488 -4.4488 -4.4297 -4.4297 -4.2993 -4.2993 -4.0920 -4.0920 -4.0685 -4.0685 -0.1701 -0.1701 0.1465 0.1465 0.5629 0.5629 0.6299 0.6299 1.0572 1.0572 1.4420 1.4420 6.5582 6.5582 6.6889 6.6889 6.9137 6.9137 7.0130 7.0130 k = 0.0000 0.0000 0.5462 ( 6675 PWs) bands (ev): -11.1276 -11.1276 -10.8766 -10.8766 -9.0492 -9.0492 -8.8171 -8.8171 -4.4913 -4.4913 -4.4423 -4.4423 -4.4223 -4.4223 -4.3098 -4.3098 -4.0895 -4.0895 -4.0663 -4.0663 -0.1886 -0.1886 0.1215 0.1215 0.5407 0.5407 0.6057 0.6057 1.0377 1.0377 1.4286 1.4286 6.6246 6.6246 6.7019 6.7019 6.9601 6.9601 7.0629 7.0629 k = 0.0000 0.0000 0.5664 ( 6671 PWs) bands (ev): -11.1212 -11.1212 -10.8747 -10.8747 -9.0565 -9.0565 -8.8144 -8.8144 -4.4956 -4.4956 -4.4365 -4.4365 -4.4157 -4.4157 -4.3189 -4.3189 -4.0874 -4.0874 -4.0642 -4.0642 -0.2048 -0.2048 0.0993 0.0993 0.5212 0.5212 0.5843 0.5843 1.0207 1.0207 1.4168 1.4168 6.6848 6.6848 6.7135 6.7135 7.0041 7.0041 7.1106 7.1106 k = 0.0000 0.0000 0.5866 ( 6671 PWs) bands (ev): -11.1157 -11.1157 -10.8730 -10.8730 -9.0628 -9.0628 -8.8120 -8.8120 -4.4992 -4.4992 -4.4316 -4.4316 -4.4099 -4.4099 -4.3268 -4.3268 -4.0855 -4.0855 -4.0625 -4.0625 -0.2185 -0.2185 0.0802 0.0802 0.5044 0.5044 0.5659 0.5659 1.0063 1.0063 1.4066 1.4066 6.7236 6.7236 6.7376 6.7376 7.0450 7.0450 7.1549 7.1549 k = 0.0000 0.0000 0.6069 ( 6675 PWs) bands (ev): -11.1111 -11.1111 -10.8716 -10.8716 -9.0681 -9.0681 -8.8100 -8.8100 -4.5023 -4.5023 -4.4276 -4.4276 -4.4050 -4.4050 -4.3332 -4.3332 -4.0840 -4.0840 -4.0611 -4.0611 -0.2298 -0.2298 0.0643 0.0643 0.4906 0.4906 0.5507 0.5507 0.9945 0.9945 1.3981 1.3981 6.7321 6.7321 6.7822 6.7822 7.0817 7.0817 7.1945 7.1945 k = 0.0000 0.0000 0.6271 ( 6675 PWs) bands (ev): -11.1074 -11.1074 -10.8706 -10.8706 -9.0724 -9.0724 -8.8084 -8.8084 -4.5046 -4.5046 -4.4244 -4.4244 -4.4012 -4.4012 -4.3381 -4.3381 -4.0828 -4.0828 -4.0600 -4.0600 -0.2385 -0.2385 0.0518 0.0518 0.4797 0.4797 0.5387 0.5387 0.9853 0.9853 1.3914 1.3914 6.7389 6.7389 6.8177 6.8177 7.1130 7.1130 7.2278 7.2278 k = 0.0000 0.0000 0.6473 ( 6670 PWs) bands (ev): -11.1047 -11.1047 -10.8698 -10.8698 -9.0754 -9.0754 -8.8073 -8.8073 -4.5063 -4.5063 -4.4221 -4.4221 -4.3984 -4.3984 -4.3417 -4.3417 -4.0820 -4.0820 -4.0592 -4.0592 -0.2448 -0.2448 0.0428 0.0428 0.4719 0.4719 0.5300 0.5300 0.9787 0.9787 1.3867 1.3867 6.7438 6.7438 6.8436 6.8436 7.1373 7.1373 7.2488 7.2488 k = 0.0000 0.0000 0.6675 ( 6674 PWs) bands (ev): -11.1031 -11.1031 -10.8693 -10.8693 -9.0772 -9.0772 -8.8066 -8.8066 -4.5073 -4.5073 -4.4208 -4.4208 -4.3968 -4.3968 -4.3438 -4.3438 -4.0815 -4.0815 -4.0587 -4.0587 -0.2486 -0.2486 0.0373 0.0373 0.4672 0.4672 0.5248 0.5248 0.9747 0.9747 1.3838 1.3838 6.7467 6.7467 6.8592 6.8592 7.1531 7.1531 7.2505 7.2505 k = 0.0000 0.0000 0.6878 ( 6690 PWs) bands (ev): -11.1026 -11.1026 -10.8692 -10.8692 -9.0779 -9.0779 -8.8063 -8.8063 -4.5077 -4.5077 -4.4203 -4.4203 -4.3962 -4.3962 -4.3445 -4.3445 -4.0813 -4.0813 -4.0586 -4.0586 -0.2498 -0.2498 0.0355 0.0355 0.4656 0.4656 0.5231 0.5231 0.9734 0.9734 1.3828 1.3828 6.7477 6.7477 6.8645 6.8645 7.1586 7.1586 7.2509 7.2509 k = 0.0000 0.0000 0.6878 ( 6690 PWs) bands (ev): -11.1026 -11.1026 -10.8692 -10.8692 -9.0779 -9.0779 -8.8063 -8.8063 -4.5077 -4.5077 -4.4203 -4.4203 -4.3962 -4.3962 -4.3445 -4.3445 -4.0813 -4.0813 -4.0586 -4.0586 -0.2498 -0.2498 0.0355 0.0355 0.4656 0.4656 0.5231 0.5231 0.9734 0.9734 1.3828 1.3828 6.7477 6.7477 6.8645 6.8645 7.1586 7.1586 7.2509 7.2509 k = 0.0000 0.0200 0.6878 ( 6680 PWs) bands (ev): -11.1023 -11.1023 -10.8694 -10.8694 -9.0776 -9.0776 -8.8066 -8.8066 -4.5094 -4.5094 -4.4194 -4.4194 -4.3953 -4.3953 -4.3453 -4.3453 -4.0818 -4.0818 -4.0591 -4.0591 -0.2485 -0.2485 0.0368 0.0368 0.4672 0.4672 0.5244 0.5244 0.9740 0.9740 1.3829 1.3829 6.7381 6.7381 6.8640 6.8640 7.1534 7.1534 7.2505 7.2505 k = 0.0000 0.0400 0.6878 ( 6676 PWs) bands (ev): -11.1016 -11.1016 -10.8700 -10.8700 -9.0768 -9.0768 -8.8073 -8.8073 -4.5144 -4.5144 -4.4170 -4.4170 -4.3928 -4.3928 -4.3475 -4.3475 -4.0833 -4.0833 -4.0606 -4.0606 -0.2445 -0.2445 0.0409 0.0409 0.4720 0.4720 0.5283 0.5283 0.9756 0.9756 1.3832 1.3832 6.7112 6.7112 6.8608 6.8608 7.1371 7.1371 7.2490 7.2490 k = 0.0000 0.0600 0.6878 ( 6664 PWs) bands (ev): -11.1004 -11.1004 -10.8710 -10.8710 -9.0754 -9.0754 -8.8086 -8.8086 -4.5217 -4.5217 -4.4138 -4.4138 -4.3886 -4.3886 -4.3510 -4.3510 -4.0858 -4.0858 -4.0630 -4.0630 -0.2378 -0.2378 0.0475 0.0475 0.4797 0.4797 0.5352 0.5352 0.9780 0.9780 1.3837 1.3837 6.6705 6.6705 6.8520 6.8520 7.1089 7.1089 7.2466 7.2466 k = 0.0000 0.0800 0.6878 ( 6662 PWs) bands (ev): -11.0987 -11.0987 -10.8724 -10.8724 -9.0735 -9.0735 -8.8103 -8.8103 -4.5306 -4.5306 -4.4105 -4.4105 -4.3831 -4.3831 -4.3556 -4.3556 -4.0894 -4.0894 -4.0663 -4.0663 -0.2287 -0.2287 0.0566 0.0566 0.4901 0.4901 0.5451 0.5451 0.9812 0.9812 1.3847 1.3847 6.6190 6.6190 6.8352 6.8352 7.0692 7.0692 7.2434 7.2434 k = 0.0000 0.1000 0.6878 ( 6668 PWs) bands (ev): -11.0964 -11.0964 -10.8743 -10.8743 -9.0710 -9.0710 -8.8125 -8.8125 -4.5405 -4.5405 -4.4073 -4.4073 -4.3774 -4.3774 -4.3607 -4.3607 -4.0940 -4.0940 -4.0703 -4.0703 -0.2172 -0.2172 0.0679 0.0679 0.5026 0.5026 0.5587 0.5587 0.9846 0.9846 1.3862 1.3862 6.5588 6.5588 6.8080 6.8080 7.0206 7.0206 7.2397 7.2397 k = 0.0000 0.1200 0.6878 ( 6672 PWs) bands (ev): -11.0938 -11.0938 -10.8765 -10.8765 -9.0680 -9.0680 -8.8152 -8.8152 -4.5509 -4.5509 -4.4046 -4.4046 -4.3744 -4.3744 -4.3630 -4.3630 -4.0998 -4.0998 -4.0750 -4.0750 -0.2035 -0.2035 0.0811 0.0811 0.5168 0.5168 0.5763 0.5763 0.9881 0.9881 1.3886 1.3886 6.4919 6.4919 6.7678 6.7678 6.9682 6.9682 7.2354 7.2354 k = 0.0000 0.1400 0.6878 ( 6680 PWs) bands (ev): -11.0907 -11.0907 -10.8791 -10.8791 -9.0645 -9.0645 -8.8184 -8.8184 -4.5613 -4.5613 -4.4034 -4.4034 -4.3773 -4.3773 -4.3587 -4.3587 -4.1065 -4.1065 -4.0802 -4.0802 -0.1878 -0.1878 0.0961 0.0961 0.5322 0.5322 0.5981 0.5981 0.9913 0.9913 1.3919 1.3919 6.4198 6.4198 6.7124 6.7124 6.9168 6.9168 7.2306 7.2306 k = 0.0000 0.1600 0.6878 ( 6678 PWs) bands (ev): -11.0871 -11.0871 -10.8821 -10.8821 -9.0605 -9.0605 -8.8220 -8.8220 -4.5717 -4.5717 -4.4058 -4.4058 -4.3796 -4.3796 -4.3521 -4.3521 -4.1142 -4.1142 -4.0858 -4.0858 -0.1703 -0.1703 0.1123 0.1123 0.5487 0.5487 0.6242 0.6242 0.9937 0.9937 1.3962 1.3962 6.3439 6.3439 6.6424 6.6424 6.8691 6.8691 7.2238 7.2238 k = 0.0000 0.1800 0.6878 ( 6678 PWs) bands (ev): -11.0831 -11.0831 -10.8855 -10.8855 -9.0561 -9.0561 -8.8261 -8.8261 -4.5816 -4.5816 -4.4130 -4.4130 -4.3781 -4.3781 -4.3453 -4.3453 -4.1228 -4.1228 -4.0920 -4.0920 -0.1512 -0.1512 0.1294 0.1294 0.5663 0.5663 0.6544 0.6544 0.9951 0.9951 1.4017 1.4017 6.2655 6.2655 6.5609 6.5609 6.8245 6.8245 7.2102 7.2102 k = 0.0000 0.2000 0.6878 ( 6678 PWs) bands (ev): -11.0787 -11.0787 -10.8893 -10.8893 -9.0511 -9.0511 -8.8306 -8.8306 -4.5910 -4.5910 -4.4233 -4.4233 -4.3741 -4.3741 -4.3387 -4.3387 -4.1321 -4.1321 -4.0985 -4.0985 -0.1308 -0.1308 0.1470 0.1470 0.5849 0.5849 0.6883 0.6883 0.9955 0.9955 1.4082 1.4082 6.1859 6.1859 6.4719 6.4719 6.7817 6.7817 7.1835 7.1835 k = 0.0000 0.2200 0.6878 ( 6682 PWs) bands (ev): -11.0739 -11.0739 -10.8935 -10.8935 -9.0457 -9.0457 -8.8355 -8.8355 -4.5998 -4.5998 -4.4353 -4.4353 -4.3687 -4.3687 -4.3325 -4.3325 -4.1419 -4.1419 -4.1055 -4.1055 -0.1092 -0.1092 0.1645 0.1645 0.6047 0.6047 0.7255 0.7255 0.9946 0.9946 1.4154 1.4154 6.1063 6.1063 6.3789 6.3789 6.7396 6.7396 7.1450 7.1451 k = 0.0000 0.2400 0.6878 ( 6678 PWs) bands (ev): -11.0687 -11.0687 -10.8979 -10.8979 -9.0399 -9.0399 -8.8409 -8.8409 -4.6077 -4.6077 -4.4482 -4.4482 -4.3624 -4.3624 -4.3266 -4.3266 -4.1520 -4.1520 -4.1129 -4.1129 -0.0867 -0.0867 0.1816 0.1816 0.6255 0.6255 0.7656 0.7656 0.9926 0.9926 1.4231 1.4231 6.0276 6.0276 6.2843 6.2843 6.6979 6.6979 7.0977 7.0977 k = 0.0000 0.2600 0.6878 ( 6682 PWs) bands (ev): -11.0632 -11.0632 -10.9028 -10.9028 -9.0337 -9.0337 -8.8467 -8.8467 -4.6148 -4.6148 -4.4617 -4.4617 -4.3555 -4.3555 -4.3210 -4.3210 -4.1624 -4.1624 -4.1207 -4.1207 -0.0636 -0.0636 0.1976 0.1976 0.6472 0.6472 0.8082 0.8082 0.9897 0.9897 1.4308 1.4308 5.9509 5.9509 6.1901 6.1901 6.6569 6.6569 7.0436 7.0436 k = 0.0000 0.2800 0.6878 ( 6686 PWs) bands (ev): -11.0574 -11.0574 -10.9079 -10.9079 -9.0271 -9.0271 -8.8528 -8.8528 -4.6209 -4.6209 -4.4757 -4.4757 -4.3481 -4.3481 -4.3157 -4.3157 -4.1729 -4.1729 -4.1289 -4.1289 -0.0399 -0.0399 0.2122 0.2122 0.6698 0.6698 0.8526 0.8526 0.9859 0.9859 1.4380 1.4380 5.8771 5.8771 6.0978 6.0978 6.6171 6.6171 6.9849 6.9849 k = 0.0000 0.3000 0.6878 ( 6692 PWs) bands (ev): -11.0513 -11.0513 -10.9134 -10.9134 -9.0201 -9.0201 -8.8594 -8.8594 -4.6259 -4.6259 -4.4898 -4.4898 -4.3403 -4.3403 -4.3107 -4.3107 -4.1834 -4.1834 -4.1375 -4.1375 -0.0159 -0.0159 0.2248 0.2248 0.6929 0.6929 0.8982 0.8982 0.9820 0.9820 1.4440 1.4440 5.8073 5.8073 6.0088 6.0088 6.5791 6.5791 6.9236 6.9236 k = 0.0000 0.3200 0.6878 ( 6696 PWs) bands (ev): -11.0449 -11.0449 -10.9192 -10.9192 -9.0129 -9.0129 -8.8662 -8.8662 -4.6297 -4.6297 -4.5039 -4.5039 -4.3323 -4.3323 -4.3057 -4.3057 -4.1937 -4.1937 -4.1464 -4.1464 0.0081 0.0081 0.2351 0.2351 0.7163 0.7163 0.9424 0.9424 0.9800 0.9800 1.4484 1.4484 5.7421 5.7421 5.9241 5.9241 6.5438 6.5438 6.8616 6.8616 k = 0.0000 0.3400 0.6878 ( 6692 PWs) bands (ev): -11.0383 -11.0383 -10.9252 -10.9252 -9.0053 -9.0053 -8.8734 -8.8734 -4.6324 -4.6324 -4.5178 -4.5178 -4.3240 -4.3240 -4.3007 -4.3007 -4.2037 -4.2037 -4.1556 -4.1556 0.0321 0.0321 0.2428 0.2428 0.7398 0.7398 0.9633 0.9633 1.0014 1.0014 1.4504 1.4504 5.6824 5.6824 5.8446 5.8446 6.5119 6.5119 6.8002 6.8002 k = 0.0000 0.3600 0.6878 ( 6684 PWs) bands (ev): -11.0315 -11.0315 -10.9315 -10.9315 -8.9975 -8.9975 -8.8808 -8.8808 -4.6338 -4.6338 -4.5315 -4.5315 -4.3158 -4.3158 -4.2954 -4.2954 -4.2134 -4.2134 -4.1651 -4.1651 0.0559 0.0559 0.2476 0.2476 0.7630 0.7630 0.9604 0.9604 1.0462 1.0462 1.4496 1.4496 5.6289 5.6289 5.7712 5.7712 6.4841 6.4841 6.7408 6.7408 k = 0.0000 0.3800 0.6878 ( 6688 PWs) bands (ev): -11.0245 -11.0245 -10.9380 -10.9380 -8.9895 -8.9895 -8.8885 -8.8885 -4.6339 -4.6339 -4.5447 -4.5447 -4.3079 -4.3079 -4.2897 -4.2897 -4.2226 -4.2226 -4.1749 -4.1749 0.0792 0.0792 0.2494 0.2494 0.7856 0.7856 0.9546 0.9546 1.0930 1.0930 1.4455 1.4455 5.5825 5.5825 5.7046 5.7046 6.4612 6.4612 6.6845 6.6845 k = 0.0000 0.4000 0.6878 ( 6676 PWs) bands (ev): -11.0173 -11.0173 -10.9447 -10.9447 -8.9812 -8.9812 -8.8965 -8.8965 -4.6328 -4.6328 -4.5574 -4.5574 -4.3006 -4.3006 -4.2830 -4.2830 -4.2313 -4.2313 -4.1848 -4.1848 0.1020 0.1020 0.2480 0.2480 0.8075 0.8075 0.9477 0.9477 1.1391 1.1391 1.4377 1.4377 5.5436 5.5436 5.6456 5.6456 6.4439 6.4439 6.6323 6.6323 k = 0.0000 0.4200 0.6878 ( 6670 PWs) bands (ev): -11.0101 -11.0101 -10.9516 -10.9516 -8.9729 -8.9729 -8.9046 -8.9046 -4.6304 -4.6304 -4.5694 -4.5694 -4.2939 -4.2939 -4.2755 -4.2755 -4.2394 -4.2394 -4.1949 -4.1949 0.1239 0.1239 0.2437 0.2437 0.8282 0.8282 0.9399 0.9399 1.1837 1.1837 1.4258 1.4258 5.5129 5.5129 5.5946 5.5946 6.4325 6.4325 6.5848 6.5848 k = 0.0000 0.4400 0.6878 ( 6678 PWs) bands (ev): -11.0027 -11.0027 -10.9586 -10.9586 -8.9644 -8.9644 -8.9129 -8.9129 -4.6268 -4.6268 -4.5806 -4.5806 -4.2878 -4.2878 -4.2676 -4.2676 -4.2466 -4.2466 -4.2051 -4.2051 0.1448 0.1448 0.2365 0.2365 0.8476 0.8476 0.9311 0.9311 1.2262 1.2262 1.4097 1.4097 5.4908 5.4908 5.5521 5.5521 6.4277 6.4277 6.5427 6.5427 k = 0.0000 0.4600 0.6878 ( 6684 PWs) bands (ev): -10.9953 -10.9953 -10.9659 -10.9659 -8.9558 -8.9558 -8.9214 -8.9214 -4.6220 -4.6220 -4.5909 -4.5909 -4.2819 -4.2819 -4.2618 -4.2618 -4.2503 -4.2503 -4.2153 -4.2153 0.1646 0.1646 0.2265 0.2265 0.8656 0.8656 0.9211 0.9211 1.2659 1.2659 1.3892 1.3892 5.4776 5.4776 5.5185 5.5185 6.4296 6.4296 6.5067 6.5067 k = 0.0000 0.4800 0.6878 ( 6688 PWs) bands (ev): -10.9879 -10.9879 -10.9731 -10.9731 -8.9472 -8.9472 -8.9299 -8.9299 -4.6159 -4.6159 -4.6003 -4.6003 -4.2761 -4.2761 -4.2645 -4.2645 -4.2447 -4.2447 -4.2255 -4.2255 0.1829 0.1829 0.2141 0.2141 0.8819 0.8819 0.9096 0.9096 1.3024 1.3024 1.3644 1.3644 5.4737 5.4737 5.4942 5.4942 6.4384 6.4384 6.4771 6.4771 k = 0.0000 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9805 -10.9805 -10.9805 -10.9805 -8.9385 -8.9385 -8.9385 -8.9385 -4.6087 -4.6087 -4.6087 -4.6087 -4.2702 -4.2702 -4.2702 -4.2702 -4.2355 -4.2355 -4.2355 -4.2355 0.1994 0.1994 0.1994 0.1994 0.8966 0.8966 0.8966 0.8966 1.3354 1.3354 1.3354 1.3354 5.4792 5.4792 5.4792 5.4792 6.4543 6.4543 6.4543 6.4543 k = 0.0000 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9805 -10.9805 -10.9805 -10.9805 -8.9385 -8.9385 -8.9385 -8.9385 -4.6087 -4.6087 -4.6087 -4.6087 -4.2702 -4.2702 -4.2702 -4.2702 -4.2355 -4.2355 -4.2355 -4.2355 0.1994 0.1994 0.1994 0.1994 0.8966 0.8966 0.8966 0.8966 1.3354 1.3354 1.3354 1.3354 5.4792 5.4792 5.4792 5.4792 6.4543 6.4543 6.4543 6.4543 k = 0.0200 0.5000 0.6878 ( 6700 PWs) bands (ev): -10.9805 -10.9805 -10.9805 -10.9805 -8.9385 -8.9385 -8.9385 -8.9385 -4.6097 -4.6097 -4.6091 -4.6091 -4.2854 -4.2854 -4.2760 -4.2760 -4.2292 -4.2292 -4.2208 -4.2208 0.1943 0.1943 0.2071 0.2071 0.8883 0.8883 0.9082 0.9082 1.3328 1.3328 1.3390 1.3390 5.4792 5.4792 5.4799 5.4799 6.4496 6.4496 6.4529 6.4529 k = 0.0400 0.5000 0.6878 ( 6692 PWs) bands (ev): -10.9804 -10.9804 -10.9803 -10.9803 -8.9384 -8.9384 -8.9384 -8.9384 -4.6120 -4.6120 -4.6109 -4.6109 -4.3058 -4.3058 -4.2945 -4.2945 -4.2103 -4.2103 -4.2009 -4.2009 0.1918 0.1918 0.2171 0.2171 0.8835 0.8835 0.9231 0.9231 1.3314 1.3314 1.3437 1.3437 5.4797 5.4797 5.4812 5.4812 6.4388 6.4388 6.4455 6.4455 k = 0.0600 0.5000 0.6878 ( 6680 PWs) bands (ev): -10.9802 -10.9802 -10.9801 -10.9801 -8.9382 -8.9382 -8.9382 -8.9382 -4.6157 -4.6157 -4.6141 -4.6141 -4.3270 -4.3270 -4.3151 -4.3151 -4.1892 -4.1892 -4.1800 -4.1800 0.1919 0.1919 0.2294 0.2294 0.8822 0.8822 0.9410 0.9410 1.3310 1.3310 1.3495 1.3495 5.4809 5.4809 5.4830 5.4830 6.4221 6.4221 6.4320 6.4320 k = 0.0800 0.5000 0.6878 ( 6668 PWs) bands (ev): -10.9799 -10.9799 -10.9798 -10.9798 -8.9380 -8.9380 -8.9380 -8.9380 -4.6206 -4.6206 -4.6185 -4.6185 -4.3483 -4.3483 -4.3361 -4.3361 -4.1678 -4.1678 -4.1591 -4.1591 0.1947 0.1947 0.2437 0.2437 0.8843 0.8843 0.9618 0.9618 1.3318 1.3318 1.3563 1.3563 5.4825 5.4825 5.4854 5.4854 6.3994 6.3995 6.4125 6.4125 k = 0.1000 0.5000 0.6878 ( 6676 PWs) bands (ev): -10.9795 -10.9795 -10.9794 -10.9794 -8.9378 -8.9378 -8.9377 -8.9377 -4.6266 -4.6266 -4.6242 -4.6242 -4.3694 -4.3694 -4.3570 -4.3570 -4.1466 -4.1466 -4.1384 -4.1384 0.2000 0.2000 0.2597 0.2597 0.8899 0.8899 0.9850 0.9850 1.3340 1.3340 1.3644 1.3644 5.4847 5.4847 5.4884 5.4884 6.3710 6.3710 6.3871 6.3871 k = 0.1200 0.5000 0.6878 ( 6672 PWs) bands (ev): -10.9791 -10.9791 -10.9790 -10.9790 -8.9374 -8.9374 -8.9374 -8.9374 -4.6335 -4.6335 -4.6309 -4.6309 -4.3901 -4.3901 -4.3778 -4.3778 -4.1257 -4.1257 -4.1181 -4.1181 0.2079 0.2079 0.2772 0.2772 0.8988 0.8988 1.0103 1.0103 1.3375 1.3375 1.3736 1.3736 5.4873 5.4873 5.4917 5.4917 6.3371 6.3371 6.3559 6.3559 k = 0.1400 0.5000 0.6878 ( 6668 PWs) bands (ev): -10.9786 -10.9786 -10.9785 -10.9785 -8.9371 -8.9371 -8.9370 -8.9370 -4.6413 -4.6413 -4.6385 -4.6385 -4.4104 -4.4104 -4.3982 -4.3982 -4.1053 -4.1053 -4.0983 -4.0983 0.2180 0.2180 0.2959 0.2959 0.9109 0.9109 1.0372 1.0372 1.3427 1.3427 1.3841 1.3841 5.4902 5.4902 5.4954 5.4954 6.2980 6.2980 6.3193 6.3193 k = 0.1600 0.5000 0.6878 ( 6676 PWs) bands (ev): -10.9781 -10.9781 -10.9779 -10.9779 -8.9367 -8.9367 -8.9366 -8.9366 -4.6498 -4.6498 -4.6469 -4.6469 -4.4302 -4.4302 -4.4183 -4.4183 -4.0856 -4.0856 -4.0791 -4.0791 0.2303 0.2303 0.3154 0.3154 0.9259 0.9259 1.0652 1.0652 1.3497 1.3497 1.3959 1.3959 5.4933 5.4933 5.4993 5.4993 6.2542 6.2542 6.2776 6.2776 k = 0.1800 0.5000 0.6878 ( 6684 PWs) bands (ev): -10.9775 -10.9775 -10.9773 -10.9773 -8.9362 -8.9362 -8.9362 -8.9362 -4.6587 -4.6587 -4.6558 -4.6558 -4.4494 -4.4494 -4.4379 -4.4379 -4.0666 -4.0666 -4.0607 -4.0607 0.2446 0.2446 0.3354 0.3354 0.9437 0.9437 1.0935 1.0935 1.3589 1.3589 1.4090 1.4090 5.4962 5.4962 5.5031 5.5031 6.2064 6.2064 6.2314 6.2314 k = 0.2000 0.5000 0.6878 ( 6672 PWs) bands (ev): -10.9768 -10.9768 -10.9767 -10.9767 -8.9357 -8.9357 -8.9357 -8.9357 -4.6679 -4.6679 -4.6650 -4.6650 -4.4679 -4.4679 -4.4570 -4.4570 -4.0483 -4.0483 -4.0430 -4.0430 0.2606 0.2606 0.3555 0.3555 0.9639 0.9639 1.1213 1.1213 1.3708 1.3708 1.4233 1.4233 5.4986 5.4986 5.5065 5.5065 6.1557 6.1557 6.1817 6.1817 k = 0.2200 0.5000 0.6878 ( 6672 PWs) bands (ev): -10.9762 -10.9762 -10.9760 -10.9760 -8.9352 -8.9352 -8.9352 -8.9352 -4.6772 -4.6772 -4.6745 -4.6745 -4.4858 -4.4858 -4.4755 -4.4755 -4.0309 -4.0309 -4.0261 -4.0261 0.2779 0.2779 0.3754 0.3754 0.9861 0.9861 1.1479 1.1479 1.3855 1.3855 1.4390 1.4390 5.5000 5.5000 5.5089 5.5089 6.1035 6.1035 6.1298 6.1298 k = 0.2400 0.5000 0.6878 ( 6680 PWs) bands (ev): -10.9755 -10.9755 -10.9754 -10.9754 -8.9347 -8.9347 -8.9347 -8.9347 -4.6864 -4.6864 -4.6840 -4.6840 -4.5030 -4.5030 -4.4933 -4.4933 -4.0145 -4.0145 -4.0102 -4.0102 0.2964 0.2964 0.3948 0.3948 1.0101 1.0101 1.1724 1.1724 1.4035 1.4035 1.4559 1.4559 5.4997 5.4997 5.5096 5.5096 6.0515 6.0515 6.0776 6.0776 k = 0.2600 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9748 -10.9748 -10.9747 -10.9747 -8.9342 -8.9342 -8.9342 -8.9342 -4.6955 -4.6955 -4.6932 -4.6932 -4.5194 -4.5194 -4.5105 -4.5105 -3.9992 -3.9992 -3.9953 -3.9953 0.3157 0.3157 0.4133 0.4133 1.0353 1.0353 1.1944 1.1944 1.4246 1.4246 1.4740 1.4740 5.4967 5.4967 5.5076 5.5076 6.0019 6.0019 6.0272 6.0272 k = 0.2800 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9741 -10.9741 -10.9740 -10.9740 -8.9337 -8.9337 -8.9337 -8.9337 -4.7041 -4.7041 -4.7021 -4.7021 -4.5350 -4.5350 -4.5268 -4.5268 -3.9848 -3.9848 -3.9814 -3.9814 0.3355 0.3355 0.4306 0.4306 1.0612 1.0612 1.2135 1.2135 1.4486 1.4486 1.4930 1.4930 5.4899 5.4899 5.5016 5.5016 5.9573 5.9573 5.9812 5.9812 k = 0.3000 0.5000 0.6878 ( 6696 PWs) bands (ev): -10.9735 -10.9735 -10.9733 -10.9733 -8.9332 -8.9332 -8.9332 -8.9332 -4.7123 -4.7123 -4.7106 -4.7106 -4.5496 -4.5496 -4.5422 -4.5422 -3.9716 -3.9716 -3.9686 -3.9686 0.3553 0.3553 0.4466 0.4466 1.0875 1.0875 1.2299 1.2299 1.4746 1.4746 1.5127 1.5127 5.4782 5.4782 5.4904 5.4904 5.9200 5.9200 5.9422 5.9422 k = 0.3200 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9728 -10.9728 -10.9727 -10.9727 -8.9328 -8.9328 -8.9327 -8.9327 -4.7199 -4.7199 -4.7184 -4.7184 -4.5633 -4.5633 -4.5567 -4.5567 -3.9595 -3.9595 -3.9569 -3.9569 0.3750 0.3750 0.4609 0.4609 1.1136 1.1136 1.2437 1.2437 1.5018 1.5018 1.5329 1.5329 5.4607 5.4607 5.4732 5.4732 5.8922 5.8922 5.9123 5.9123 k = 0.3400 0.5000 0.6878 ( 6692 PWs) bands (ev): -10.9722 -10.9722 -10.9721 -10.9721 -8.9323 -8.9323 -8.9323 -8.9323 -4.7268 -4.7268 -4.7256 -4.7256 -4.5759 -4.5759 -4.5700 -4.5700 -3.9486 -3.9486 -3.9463 -3.9463 0.3942 0.3942 0.4735 0.4735 1.1391 1.1391 1.2552 1.2552 1.5291 1.5291 1.5531 1.5531 5.4379 5.4379 5.4500 5.4500 5.8747 5.8747 5.8925 5.8925 k = 0.3600 0.5000 0.6878 ( 6692 PWs) bands (ev): -10.9717 -10.9717 -10.9716 -10.9716 -8.9319 -8.9319 -8.9319 -8.9319 -4.7330 -4.7330 -4.7320 -4.7320 -4.5872 -4.5872 -4.5822 -4.5822 -3.9389 -3.9389 -3.9370 -3.9370 0.4125 0.4125 0.4842 0.4842 1.1634 1.1634 1.2647 1.2647 1.5555 1.5555 1.5729 1.5729 5.4109 5.4109 5.4225 5.4225 5.8672 5.8672 5.8827 5.8827 k = 0.3800 0.5000 0.6878 ( 6696 PWs) bands (ev): -10.9712 -10.9712 -10.9711 -10.9711 -8.9315 -8.9315 -8.9315 -8.9315 -4.7384 -4.7384 -4.7376 -4.7376 -4.5974 -4.5974 -4.5931 -4.5931 -3.9304 -3.9304 -3.9288 -3.9288 0.4298 0.4298 0.4928 0.4928 1.1861 1.1861 1.2723 1.2723 1.5802 1.5802 1.5919 1.5919 5.3821 5.3821 5.3928 5.3928 5.8683 5.8683 5.8818 5.8818 k = 0.4000 0.5000 0.6878 ( 6700 PWs) bands (ev): -10.9707 -10.9707 -10.9706 -10.9706 -8.9312 -8.9312 -8.9312 -8.9312 -4.7430 -4.7430 -4.7424 -4.7424 -4.6061 -4.6061 -4.6026 -4.6026 -3.9232 -3.9232 -3.9219 -3.9219 0.4457 0.4457 0.4993 0.4993 1.2070 1.2070 1.2779 1.2779 1.6022 1.6022 1.6094 1.6094 5.3537 5.3537 5.3633 5.3633 5.8765 5.8765 5.8883 5.8883 k = 0.4200 0.5000 0.6878 ( 6704 PWs) bands (ev): -10.9703 -10.9703 -10.9703 -10.9703 -8.9309 -8.9309 -8.9309 -8.9309 -4.7467 -4.7467 -4.7462 -4.7462 -4.6134 -4.6134 -4.6106 -4.6106 -3.9173 -3.9173 -3.9163 -3.9163 0.4601 0.4601 0.5036 0.5036 1.2256 1.2256 1.2817 1.2817 1.6210 1.6210 1.6249 1.6249 5.3279 5.3279 5.3361 5.3361 5.8902 5.8902 5.9009 5.9009 k = 0.4400 0.5000 0.6878 ( 6704 PWs) bands (ev): -10.9700 -10.9700 -10.9700 -10.9700 -8.9307 -8.9307 -8.9307 -8.9307 -4.7495 -4.7495 -4.7492 -4.7492 -4.6190 -4.6190 -4.6170 -4.6170 -3.9127 -3.9127 -3.9119 -3.9119 0.4727 0.4727 0.5058 0.5058 1.2417 1.2417 1.2833 1.2833 1.6360 1.6360 1.6378 1.6378 5.3066 5.3066 5.3130 5.3130 5.9084 5.9084 5.9182 5.9182 k = 0.4600 0.5000 0.6878 ( 6708 PWs) bands (ev): -10.9698 -10.9698 -10.9698 -10.9698 -8.9306 -8.9306 -8.9306 -8.9306 -4.7516 -4.7516 -4.7514 -4.7514 -4.6231 -4.6231 -4.6217 -4.6217 -3.9093 -3.9093 -3.9088 -3.9088 0.4834 0.4834 0.5057 0.5057 1.2552 1.2552 1.2827 1.2827 1.6469 1.6469 1.6475 1.6475 5.2908 5.2908 5.2953 5.2953 5.9300 5.9300 5.9393 5.9393 k = 0.4800 0.5000 0.6878 ( 6708 PWs) bands (ev): -10.9697 -10.9697 -10.9697 -10.9697 -8.9305 -8.9305 -8.9305 -8.9305 -4.7528 -4.7528 -4.7527 -4.7527 -4.6254 -4.6254 -4.6247 -4.6247 -3.9072 -3.9072 -3.9070 -3.9070 0.4922 0.4922 0.5033 0.5033 1.2661 1.2661 1.2797 1.2797 1.6535 1.6535 1.6536 1.6536 5.2815 5.2815 5.2838 5.2838 5.9536 5.9536 5.9621 5.9621 k = 0.5000 0.5000 0.6878 ( 6736 PWs) bands (ev): -10.9696 -10.9696 -10.9696 -10.9696 -8.9305 -8.9305 -8.9305 -8.9305 -4.7532 -4.7532 -4.7532 -4.7532 -4.6260 -4.6260 -4.6260 -4.6260 -3.9065 -3.9065 -3.9065 -3.9065 0.4988 0.4988 0.4988 0.4988 1.2742 1.2742 1.2742 1.2742 1.6557 1.6557 1.6557 1.6557 5.2791 5.2791 5.2791 5.2791 5.9729 5.9729 5.9729 5.9729 k = 0.5000 0.5000 0.6878 ( 6736 PWs) bands (ev): -10.9696 -10.9696 -10.9696 -10.9696 -8.9305 -8.9305 -8.9305 -8.9305 -4.7532 -4.7532 -4.7532 -4.7532 -4.6260 -4.6260 -4.6260 -4.6260 -3.9065 -3.9065 -3.9065 -3.9065 0.4988 0.4988 0.4988 0.4988 1.2742 1.2742 1.2742 1.2742 1.6557 1.6557 1.6557 1.6557 5.2791 5.2791 5.2791 5.2791 5.9729 5.9729 5.9729 5.9729 k = 0.4857 0.4857 0.6878 ( 6704 PWs) bands (ev): -10.9699 -10.9699 -10.9694 -10.9694 -8.9308 -8.9308 -8.9302 -8.9302 -4.7535 -4.7535 -4.7519 -4.7519 -4.6256 -4.6256 -4.6244 -4.6244 -3.9075 -3.9075 -3.9067 -3.9067 0.4921 0.4921 0.5034 0.5034 1.2660 1.2660 1.2798 1.2798 1.6523 1.6523 1.6547 1.6547 5.2812 5.2812 5.2843 5.2843 5.9462 5.9462 5.9748 5.9748 k = 0.4714 0.4714 0.6878 ( 6706 PWs) bands (ev): -10.9708 -10.9708 -10.9689 -10.9689 -8.9317 -8.9317 -8.9295 -8.9295 -4.7546 -4.7546 -4.7483 -4.7483 -4.6243 -4.6243 -4.6204 -4.6204 -3.9107 -3.9107 -3.9074 -3.9074 0.4831 0.4831 0.5058 0.5058 1.2551 1.2551 1.2826 1.2826 1.6424 1.6424 1.6516 1.6516 5.2889 5.2889 5.2981 5.2981 5.9111 5.9111 5.9767 5.9767 k = 0.4571 0.4571 0.6878 ( 6702 PWs) bands (ev): -10.9722 -10.9722 -10.9679 -10.9679 -8.9332 -8.9332 -8.9282 -8.9282 -4.7560 -4.7560 -4.7422 -4.7422 -4.6220 -4.6220 -4.6141 -4.6141 -3.9160 -3.9160 -3.9087 -3.9087 0.4718 0.4718 0.5062 0.5062 1.2416 1.2416 1.2828 1.2828 1.6261 1.6261 1.6467 1.6467 5.3018 5.3018 5.3207 5.3207 5.8789 5.8789 5.9807 5.9807 k = 0.4429 0.4429 0.6878 ( 6704 PWs) bands (ev): -10.9741 -10.9741 -10.9665 -10.9665 -8.9354 -8.9354 -8.9265 -8.9265 -4.7576 -4.7576 -4.7337 -4.7337 -4.6190 -4.6190 -4.6057 -4.6057 -3.9234 -3.9234 -3.9105 -3.9105 0.4582 0.4582 0.5046 0.5046 1.2255 1.2255 1.2804 1.2804 1.6038 1.6038 1.6398 1.6398 5.3199 5.3199 5.3517 5.3517 5.8508 5.8508 5.9880 5.9880 k = 0.4286 0.4286 0.6878 ( 6700 PWs) bands (ev): -10.9766 -10.9766 -10.9648 -10.9648 -8.9381 -8.9381 -8.9243 -8.9243 -4.7590 -4.7590 -4.7229 -4.7229 -4.6150 -4.6150 -4.5956 -4.5956 -3.9327 -3.9327 -3.9127 -3.9127 0.4423 0.4423 0.5012 0.5012 1.2069 1.2069 1.2754 1.2754 1.5761 1.5761 1.6313 1.6313 5.3429 5.3429 5.3908 5.3908 5.8270 5.8270 5.9991 5.9991 k = 0.4143 0.4143 0.6878 ( 6692 PWs) bands (ev): -10.9796 -10.9796 -10.9627 -10.9627 -8.9414 -8.9414 -8.9217 -8.9217 -4.7600 -4.7600 -4.7098 -4.7098 -4.6103 -4.6103 -4.5842 -4.5842 -3.9439 -3.9439 -3.9154 -3.9154 0.4242 0.4242 0.4959 0.4959 1.1860 1.1860 1.2680 1.2680 1.5435 1.5435 1.6212 1.6212 5.3709 5.3709 5.4373 5.4373 5.8079 5.8079 6.0145 6.0145 k = 0.4000 0.4000 0.6878 ( 6688 PWs) bands (ev): -10.9830 -10.9830 -10.9603 -10.9603 -8.9452 -8.9452 -8.9187 -8.9187 -4.7603 -4.7603 -4.6945 -4.6945 -4.6047 -4.6047 -4.5717 -4.5717 -3.9569 -3.9569 -3.9185 -3.9185 0.4040 0.4040 0.4889 0.4889 1.1629 1.1629 1.2582 1.2582 1.5069 1.5069 1.6098 1.6098 5.4037 5.4037 5.4905 5.4905 5.7936 5.7936 6.0345 6.0345 k = 0.3857 0.3857 0.6878 ( 6686 PWs) bands (ev): -10.9869 -10.9869 -10.9576 -10.9576 -8.9495 -8.9495 -8.9152 -8.9152 -4.7599 -4.7599 -4.6771 -4.6771 -4.5983 -4.5983 -4.5585 -4.5585 -3.9715 -3.9715 -3.9221 -3.9221 0.3816 0.3816 0.4803 0.4803 1.1378 1.1378 1.2460 1.2460 1.4670 1.4670 1.5972 1.5972 5.4411 5.4411 5.5497 5.5497 5.7841 5.7841 6.0590 6.0590 k = 0.3714 0.3714 0.6878 ( 6690 PWs) bands (ev): -10.9912 -10.9912 -10.9546 -10.9546 -8.9543 -8.9543 -8.9114 -8.9114 -4.7586 -4.7586 -4.6577 -4.6577 -4.5912 -4.5912 -4.5447 -4.5447 -3.9877 -3.9877 -3.9262 -3.9262 0.3574 0.3574 0.4701 0.4701 1.1110 1.1110 1.2314 1.2314 1.4248 1.4248 1.5837 1.5837 5.4830 5.4830 5.6141 5.6141 5.7797 5.7797 6.0881 6.0881 k = 0.3571 0.3571 0.6878 ( 6690 PWs) bands (ev): -10.9958 -10.9958 -10.9512 -10.9512 -8.9594 -8.9594 -8.9072 -8.9072 -4.7563 -4.7563 -4.6364 -4.6364 -4.5833 -4.5833 -4.5306 -4.5306 -4.0053 -4.0053 -3.9306 -3.9306 0.3314 0.3314 0.4583 0.4583 1.0825 1.0825 1.2140 1.2140 1.3813 1.3813 1.5695 1.5695 5.5292 5.5292 5.6827 5.6827 5.7807 5.7807 6.1214 6.1214 k = 0.3429 0.3429 0.6878 ( 6694 PWs) bands (ev): -11.0008 -11.0008 -10.9477 -10.9477 -8.9649 -8.9649 -8.9027 -8.9027 -4.7530 -4.7530 -4.6135 -4.6135 -4.5748 -4.5748 -4.5164 -4.5164 -4.0241 -4.0241 -3.9354 -3.9354 0.3038 0.3038 0.4450 0.4450 1.0526 1.0526 1.1935 1.1935 1.3380 1.3380 1.5548 1.5548 5.5796 5.5796 5.7510 5.7510 5.7909 5.7909 6.1590 6.1590 k = 0.3286 0.3286 0.6878 ( 6690 PWs) bands (ev): -11.0061 -11.0061 -10.9439 -10.9439 -8.9708 -8.9708 -8.8980 -8.8980 -4.7487 -4.7487 -4.5889 -4.5889 -4.5656 -4.5656 -4.5022 -4.5022 -4.0439 -4.0439 -3.9405 -3.9405 0.2749 0.2749 0.4303 0.4303 1.0216 1.0216 1.1688 1.1688 1.2965 1.2965 1.5399 1.5399 5.6338 5.6338 5.7871 5.7871 5.8413 5.8413 6.2004 6.2004 k = 0.3143 0.3143 0.6878 ( 6692 PWs) bands (ev): -11.0116 -11.0116 -10.9399 -10.9399 -8.9769 -8.9769 -8.8930 -8.8930 -4.7433 -4.7433 -4.5633 -4.5633 -4.5555 -4.5555 -4.4882 -4.4882 -4.0645 -4.0645 -3.9461 -3.9461 0.2448 0.2448 0.4143 0.4143 0.9897 0.9897 1.1390 1.1390 1.2587 1.2587 1.5250 1.5250 5.6917 5.6917 5.8043 5.8043 5.9182 5.9182 6.2454 6.2454 k = 0.3000 0.3000 0.6878 ( 6684 PWs) bands (ev): -11.0173 -11.0173 -10.9357 -10.9357 -8.9832 -8.9832 -8.8878 -8.8878 -4.7368 -4.7368 -4.5461 -4.5461 -4.5352 -4.5352 -4.4745 -4.4745 -4.0859 -4.0859 -3.9519 -3.9519 0.2137 0.2137 0.3969 0.3969 0.9572 0.9572 1.1035 1.1035 1.2258 1.2258 1.5102 1.5102 5.7529 5.7529 5.8241 5.8241 5.9993 5.9993 6.2936 6.2936 k = 0.2857 0.2857 0.6878 ( 6692 PWs) bands (ev): -11.0231 -11.0231 -10.9314 -10.9314 -8.9896 -8.9896 -8.8824 -8.8824 -4.7294 -4.7294 -4.5351 -4.5351 -4.5071 -4.5071 -4.4614 -4.4614 -4.1078 -4.1078 -3.9580 -3.9580 0.1819 0.1819 0.3784 0.3784 0.9242 0.9242 1.0631 1.0631 1.1977 1.1977 1.4959 1.4959 5.8172 5.8172 5.8480 5.8480 6.0822 6.0822 6.3447 6.3447 k = 0.2714 0.2714 0.6878 ( 6688 PWs) bands (ev): -11.0290 -11.0290 -10.9270 -10.9270 -8.9962 -8.9962 -8.8770 -8.8770 -4.7209 -4.7209 -4.5239 -4.5239 -4.4781 -4.4781 -4.4488 -4.4488 -4.1300 -4.1300 -3.9643 -3.9643 0.1497 0.1497 0.3587 0.3587 0.8911 0.8911 1.0195 1.0195 1.1735 1.1735 1.4821 1.4821 5.8746 5.8746 5.8857 5.8857 6.1661 6.1661 6.3981 6.3981 k = 0.2571 0.2571 0.6878 ( 6688 PWs) bands (ev): -11.0350 -11.0350 -10.9225 -10.9225 -9.0028 -9.0028 -8.8714 -8.8714 -4.7115 -4.7115 -4.5124 -4.5124 -4.4491 -4.4491 -4.4363 -4.4363 -4.1524 -4.1524 -3.9709 -3.9709 0.1173 0.1173 0.3380 0.3380 0.8580 0.8580 0.9744 0.9744 1.1519 1.1519 1.4690 1.4690 5.9074 5.9074 5.9547 5.9547 6.2502 6.2502 6.4535 6.4535 k = 0.2429 0.2429 0.6878 ( 6692 PWs) bands (ev): -11.0409 -11.0409 -10.9180 -10.9180 -9.0094 -9.0094 -8.8659 -8.8659 -4.7013 -4.7013 -4.5006 -4.5006 -4.4285 -4.4285 -4.4159 -4.4159 -4.1747 -4.1747 -3.9776 -3.9776 0.0850 0.0850 0.3164 0.3164 0.8252 0.8252 0.9291 0.9291 1.1322 1.1322 1.4567 1.4567 5.9435 5.9435 6.0264 6.0264 6.3338 6.3338 6.5103 6.5103 k = 0.2286 0.2286 0.6878 ( 6704 PWs) bands (ev): -11.0469 -11.0469 -10.9135 -10.9135 -9.0159 -9.0159 -8.8603 -8.8603 -4.6902 -4.6902 -4.4887 -4.4887 -4.4179 -4.4179 -4.3863 -4.3863 -4.1968 -4.1968 -3.9845 -3.9845 0.0529 0.0529 0.2941 0.2941 0.7929 0.7929 0.8844 0.8844 1.1140 1.1140 1.4453 1.4453 5.9832 5.9832 6.0999 6.0999 6.4159 6.4159 6.5682 6.5682 k = 0.2143 0.2143 0.6878 ( 6712 PWs) bands (ev): -11.0527 -11.0527 -10.9091 -10.9091 -9.0224 -9.0224 -8.8549 -8.8549 -4.6784 -4.6784 -4.4766 -4.4766 -4.4091 -4.4091 -4.3560 -4.3560 -4.2184 -4.2184 -3.9915 -3.9915 0.0214 0.0214 0.2712 0.2712 0.7611 0.7611 0.8410 0.8410 1.0971 1.0971 1.4350 1.4350 6.0265 6.0265 6.1745 6.1745 6.4958 6.4958 6.6267 6.6267 k = 0.2000 0.2000 0.6878 ( 6716 PWs) bands (ev): -11.0583 -11.0583 -10.9047 -10.9047 -9.0287 -9.0287 -8.8495 -8.8495 -4.6660 -4.6660 -4.4646 -4.4646 -4.4015 -4.4015 -4.3259 -4.3259 -4.2395 -4.2395 -3.9986 -3.9986 -0.0094 -0.0094 0.2481 0.2481 0.7302 0.7302 0.7995 0.7995 1.0813 1.0813 1.4257 1.4257 6.0731 6.0731 6.2498 6.2498 6.5723 6.5723 6.6856 6.6856 k = 0.1857 0.1857 0.6878 ( 6720 PWs) bands (ev): -11.0638 -11.0638 -10.9004 -10.9004 -9.0347 -9.0347 -8.8443 -8.8443 -4.6530 -4.6530 -4.4527 -4.4527 -4.3952 -4.3952 -4.2963 -4.2963 -4.2599 -4.2599 -4.0057 -4.0057 -0.0391 -0.0391 0.2249 0.2249 0.7001 0.7001 0.7602 0.7602 1.0666 1.0666 1.4174 1.4174 6.1226 6.1226 6.3252 6.3252 6.6446 6.6446 6.7449 6.7449 k = 0.1714 0.1714 0.6878 ( 6714 PWs) bands (ev): -11.0690 -11.0690 -10.8963 -10.8963 -9.0406 -9.0406 -8.8392 -8.8392 -4.6395 -4.6395 -4.4411 -4.4411 -4.3901 -4.3901 -4.2795 -4.2795 -4.2672 -4.2672 -4.0128 -4.0128 -0.0676 -0.0676 0.2019 0.2019 0.6710 0.6710 0.7237 0.7237 1.0529 1.0529 1.4103 1.4103 6.1748 6.1748 6.3997 6.3997 6.7116 6.7116 6.8045 6.8045 k = 0.1571 0.1571 0.6878 ( 6694 PWs) bands (ev): -11.0740 -11.0740 -10.8923 -10.8923 -9.0461 -9.0461 -8.8344 -8.8344 -4.6257 -4.6257 -4.4298 -4.4298 -4.3862 -4.3862 -4.2977 -4.2977 -4.2395 -4.2395 -4.0198 -4.0198 -0.0946 -0.0946 0.1793 0.1793 0.6428 0.6428 0.6901 0.6901 1.0404 1.0404 1.4042 1.4042 6.2293 6.2293 6.4725 6.4725 6.7730 6.7730 6.8643 6.8643 k = 0.1429 0.1429 0.6878 ( 6694 PWs) bands (ev): -11.0787 -11.0787 -10.8886 -10.8886 -9.0513 -9.0513 -8.8299 -8.8299 -4.6117 -4.6117 -4.4194 -4.4194 -4.3833 -4.3833 -4.3148 -4.3148 -4.2131 -4.2131 -4.0266 -4.0266 -0.1199 -0.1199 0.1575 0.1575 0.6157 0.6157 0.6598 0.6598 1.0288 1.0288 1.3991 1.3991 6.2856 6.2856 6.5426 6.5426 6.8289 6.8289 6.9236 6.9236 k = 0.1286 0.1286 0.6878 ( 6692 PWs) bands (ev): -11.0830 -11.0830 -10.8851 -10.8851 -9.0561 -9.0561 -8.8257 -8.8257 -4.5976 -4.5976 -4.4102 -4.4102 -4.3811 -4.3811 -4.3304 -4.3304 -4.1883 -4.1883 -4.0333 -4.0333 -0.1434 -0.1434 0.1367 0.1367 0.5899 0.5899 0.6328 0.6328 1.0184 1.0184 1.3949 1.3949 6.3433 6.3433 6.6086 6.6086 6.8803 6.8803 6.9812 6.9813 k = 0.1143 0.1143 0.6878 ( 6684 PWs) bands (ev): -11.0870 -11.0870 -10.8819 -10.8819 -9.0605 -9.0605 -8.8218 -8.8218 -4.5836 -4.5836 -4.4033 -4.4033 -4.3787 -4.3787 -4.3443 -4.3443 -4.1653 -4.1653 -4.0395 -4.0395 -0.1649 -0.1649 0.1172 0.1172 0.5656 0.5656 0.6091 0.6091 1.0090 1.0090 1.3915 1.3915 6.4017 6.4017 6.6692 6.6692 6.9279 6.9279 7.0362 7.0362 k = 0.1000 0.1000 0.6878 ( 6684 PWs) bands (ev): -11.0905 -11.0905 -10.8791 -10.8791 -9.0644 -9.0644 -8.8183 -8.8183 -4.5698 -4.5698 -4.4000 -4.4000 -4.3753 -4.3753 -4.3561 -4.3561 -4.1445 -4.1445 -4.0454 -4.0454 -0.1843 -0.1843 0.0992 0.0992 0.5433 0.5433 0.5886 0.5886 1.0007 1.0007 1.3889 1.3889 6.4602 6.4602 6.7229 6.7229 6.9724 6.9724 7.0876 7.0876 k = 0.0857 0.0857 0.6878 ( 6674 PWs) bands (ev): -11.0937 -11.0937 -10.8765 -10.8765 -9.0679 -9.0679 -8.8152 -8.8152 -4.5565 -4.5565 -4.4005 -4.4005 -4.3730 -4.3730 -4.3632 -4.3632 -4.1262 -4.1262 -4.0506 -4.0506 -0.2013 -0.2013 0.0831 0.0831 0.5234 0.5234 0.5710 0.5710 0.9935 0.9935 1.3869 1.3869 6.5179 6.5179 6.7684 6.7684 7.0141 7.0141 7.1343 7.1343 k = 0.0714 0.0714 0.6878 ( 6676 PWs) bands (ev): -11.0964 -11.0964 -10.8743 -10.8743 -9.0709 -9.0709 -8.8125 -8.8125 -4.5440 -4.5440 -4.4037 -4.4037 -4.3777 -4.3777 -4.3608 -4.3608 -4.1106 -4.1106 -4.0549 -4.0549 -0.2159 -0.2159 0.0690 0.0690 0.5061 0.5061 0.5563 0.5563 0.9874 0.9874 1.3854 1.3854 6.5735 6.5735 6.8050 6.8050 7.0524 7.0524 7.1751 7.1751 k = 0.0571 0.0571 0.6878 ( 6668 PWs) bands (ev): -11.0986 -11.0986 -10.8724 -10.8724 -9.0734 -9.0734 -8.8103 -8.8103 -4.5325 -4.5325 -4.4081 -4.4081 -4.3838 -4.3838 -4.3557 -4.3557 -4.0982 -4.0982 -4.0582 -4.0582 -0.2280 -0.2280 0.0572 0.0572 0.4917 0.4917 0.5443 0.5443 0.9824 0.9824 1.3843 1.3843 6.6258 6.6258 6.8323 6.8323 7.0868 7.0868 7.2085 7.2085 k = 0.0429 0.0429 0.6878 ( 6672 PWs) bands (ev): -11.1003 -11.1003 -10.8710 -10.8710 -9.0753 -9.0753 -8.8086 -8.8086 -4.5225 -4.5225 -4.4127 -4.4127 -4.3889 -4.3889 -4.3510 -4.3510 -4.0893 -4.0893 -4.0599 -4.0599 -0.2375 -0.2375 0.0478 0.0478 0.4804 0.4804 0.5350 0.5350 0.9785 0.9785 1.3836 1.3836 6.6727 6.6727 6.8504 6.8504 7.1159 7.1159 7.2324 7.2324 k = 0.0286 0.0286 0.6878 ( 6678 PWs) bands (ev): -11.1016 -11.1016 -10.8700 -10.8700 -9.0767 -9.0767 -8.8073 -8.8073 -4.5146 -4.5146 -4.4167 -4.4167 -4.3928 -4.3928 -4.3475 -4.3475 -4.0841 -4.0841 -4.0599 -4.0599 -0.2443 -0.2443 0.0410 0.0410 0.4722 0.4722 0.5284 0.5284 0.9757 0.9757 1.3831 1.3831 6.7114 6.7114 6.8603 6.8603 7.1386 7.1386 7.2456 7.2456 k = 0.0143 0.0143 0.6878 ( 6682 PWs) bands (ev): -11.1023 -11.1023 -10.8694 -10.8694 -9.0776 -9.0776 -8.8066 -8.8066 -4.5095 -4.5095 -4.4194 -4.4194 -4.3953 -4.3953 -4.3453 -4.3453 -4.0819 -4.0819 -4.0590 -4.0590 -0.2484 -0.2484 0.0369 0.0369 0.4673 0.4673 0.5244 0.5244 0.9740 0.9740 1.3829 1.3829 6.7380 6.7380 6.8639 6.8639 7.1534 7.1534 7.2502 7.2502 k = 0.0000 0.0000 0.6878 ( 6690 PWs) bands (ev): -11.1026 -11.1026 -10.8692 -10.8692 -9.0779 -9.0779 -8.8063 -8.8063 -4.5077 -4.5077 -4.4203 -4.4203 -4.3962 -4.3962 -4.3445 -4.3445 -4.0813 -4.0813 -4.0586 -4.0586 -0.2498 -0.2498 0.0355 0.0355 0.4656 0.4656 0.5231 0.5231 0.9734 0.9734 1.3828 1.3828 6.7477 6.7477 6.8645 6.8645 7.1586 7.1586 7.2509 7.2509 k = 0.0000 0.5000-0.0000 ( 6698 PWs) bands (ev): -11.1056 -11.1056 -11.1056 -11.1056 -8.9738 -8.9738 -8.9738 -8.9738 -4.3992 -4.3992 -4.3992 -4.3992 -4.2216 -4.2216 -4.2216 -4.2216 -4.0645 -4.0645 -4.0645 -4.0645 0.3895 0.3895 0.3895 0.3895 1.2393 1.2393 1.2393 1.2393 1.5720 1.5720 1.5720 1.5720 5.9497 5.9497 5.9497 5.9497 6.2211 6.2211 6.2211 6.2211 k = 0.0000 0.5000 0.0202 ( 6706 PWs) bands (ev): -11.1054 -11.1054 -11.1054 -11.1054 -8.9737 -8.9737 -8.9737 -8.9737 -4.3989 -4.3989 -4.3989 -4.3989 -4.2226 -4.2226 -4.2226 -4.2226 -4.0649 -4.0649 -4.0649 -4.0649 0.3897 0.3897 0.3897 0.3897 1.2387 1.2387 1.2387 1.2387 1.5702 1.5702 1.5702 1.5702 5.9515 5.9515 5.9515 5.9515 6.2229 6.2229 6.2229 6.2229 k = 0.0000 0.5000 0.0405 ( 6706 PWs) bands (ev): -11.1046 -11.1046 -11.1046 -11.1046 -8.9734 -8.9734 -8.9734 -8.9734 -4.3980 -4.3980 -4.3980 -4.3980 -4.2253 -4.2253 -4.2253 -4.2253 -4.0661 -4.0661 -4.0661 -4.0661 0.3902 0.3902 0.3902 0.3902 1.2370 1.2370 1.2370 1.2370 1.5650 1.5650 1.5650 1.5650 5.9569 5.9569 5.9569 5.9569 6.2281 6.2281 6.2281 6.2281 k = 0.0000 0.5000 0.0607 ( 6698 PWs) bands (ev): -11.1033 -11.1033 -11.1033 -11.1033 -8.9730 -8.9730 -8.9730 -8.9730 -4.3965 -4.3965 -4.3965 -4.3965 -4.2299 -4.2299 -4.2299 -4.2299 -4.0680 -4.0680 -4.0680 -4.0680 0.3911 0.3911 0.3911 0.3911 1.2342 1.2342 1.2342 1.2342 1.5564 1.5564 1.5564 1.5564 5.9655 5.9655 5.9655 5.9655 6.2368 6.2368 6.2368 6.2368 k = 0.0000 0.5000 0.0809 ( 6702 PWs) bands (ev): -11.1016 -11.1016 -11.1016 -11.1016 -8.9724 -8.9724 -8.9724 -8.9724 -4.3944 -4.3944 -4.3944 -4.3944 -4.2362 -4.2362 -4.2362 -4.2362 -4.0707 -4.0707 -4.0707 -4.0707 0.3921 0.3921 0.3921 0.3921 1.2305 1.2305 1.2305 1.2305 1.5446 1.5446 1.5446 1.5446 5.9769 5.9769 5.9769 5.9769 6.2488 6.2488 6.2488 6.2488 k = 0.0000 0.5000 0.1011 ( 6710 PWs) bands (ev): -11.0994 -11.0994 -11.0994 -11.0994 -8.9716 -8.9716 -8.9716 -8.9716 -4.3917 -4.3917 -4.3917 -4.3917 -4.2441 -4.2441 -4.2441 -4.2441 -4.0741 -4.0741 -4.0741 -4.0741 0.3932 0.3932 0.3932 0.3932 1.2260 1.2260 1.2260 1.2260 1.5297 1.5297 1.5297 1.5297 5.9905 5.9905 5.9905 5.9905 6.2642 6.2642 6.2642 6.2642 k = 0.0000 0.5000 0.1214 ( 6690 PWs) bands (ev): -11.0967 -11.0967 -11.0967 -11.0967 -8.9707 -8.9707 -8.9707 -8.9707 -4.3885 -4.3885 -4.3885 -4.3885 -4.2536 -4.2536 -4.2536 -4.2536 -4.0782 -4.0782 -4.0782 -4.0782 0.3942 0.3942 0.3942 0.3942 1.2210 1.2210 1.2210 1.2210 1.5120 1.5120 1.5120 1.5120 6.0053 6.0053 6.0053 6.0053 6.2827 6.2827 6.2827 6.2827 k = 0.0000 0.5000 0.1416 ( 6690 PWs) bands (ev): -11.0936 -11.0936 -11.0936 -11.0936 -8.9697 -8.9697 -8.9697 -8.9697 -4.3847 -4.3847 -4.3847 -4.3847 -4.2646 -4.2646 -4.2646 -4.2646 -4.0830 -4.0830 -4.0830 -4.0830 0.3949 0.3949 0.3949 0.3949 1.2157 1.2157 1.2157 1.2157 1.4918 1.4918 1.4918 1.4918 6.0202 6.0202 6.0202 6.0202 6.3043 6.3043 6.3043 6.3043 k = 0.0000 0.5000 0.1618 ( 6696 PWs) bands (ev): -11.0900 -11.0900 -11.0900 -11.0900 -8.9685 -8.9685 -8.9685 -8.9685 -4.3806 -4.3806 -4.3806 -4.3806 -4.2769 -4.2769 -4.2769 -4.2769 -4.0884 -4.0884 -4.0884 -4.0884 0.3952 0.3952 0.3952 0.3952 1.2103 1.2103 1.2103 1.2103 1.4693 1.4693 1.4693 1.4693 6.0336 6.0336 6.0336 6.0336 6.3287 6.3287 6.3287 6.3287 k = 0.0000 0.5000 0.1821 ( 6694 PWs) bands (ev): -11.0861 -11.0861 -11.0861 -11.0861 -8.9672 -8.9672 -8.9672 -8.9672 -4.3761 -4.3761 -4.3761 -4.3761 -4.2903 -4.2903 -4.2903 -4.2903 -4.0945 -4.0945 -4.0945 -4.0945 0.3948 0.3948 0.3948 0.3948 1.2051 1.2051 1.2051 1.2051 1.4449 1.4449 1.4449 1.4449 6.0438 6.0438 6.0438 6.0438 6.3557 6.3557 6.3557 6.3557 k = 0.0000 0.5000 0.2023 ( 6686 PWs) bands (ev): -11.0818 -11.0818 -11.0818 -11.0818 -8.9658 -8.9658 -8.9658 -8.9658 -4.3714 -4.3714 -4.3714 -4.3714 -4.3045 -4.3045 -4.3045 -4.3045 -4.1011 -4.1011 -4.1011 -4.1011 0.3936 0.3936 0.3936 0.3936 1.2003 1.2003 1.2003 1.2003 1.4189 1.4189 1.4189 1.4189 6.0489 6.0489 6.0489 6.0489 6.3851 6.3851 6.3851 6.3851 k = 0.0000 0.5000 0.2225 ( 6692 PWs) bands (ev): -11.0772 -11.0772 -11.0772 -11.0772 -8.9643 -8.9643 -8.9643 -8.9643 -4.3669 -4.3669 -4.3669 -4.3669 -4.3190 -4.3190 -4.3190 -4.3190 -4.1082 -4.1082 -4.1082 -4.1082 0.3913 0.3913 0.3913 0.3913 1.1961 1.1961 1.1961 1.1961 1.3918 1.3918 1.3918 1.3918 6.0474 6.0474 6.0474 6.0474 6.4168 6.4168 6.4168 6.4168 k = 0.0000 0.5000 0.2427 ( 6668 PWs) bands (ev): -11.0723 -11.0723 -11.0723 -11.0723 -8.9627 -8.9627 -8.9627 -8.9627 -4.3641 -4.3641 -4.3641 -4.3641 -4.3322 -4.3322 -4.3322 -4.3322 -4.1158 -4.1158 -4.1158 -4.1158 0.3879 0.3879 0.3879 0.3879 1.1926 1.1926 1.1926 1.1926 1.3640 1.3640 1.3640 1.3640 6.0384 6.0384 6.0384 6.0384 6.4505 6.4505 6.4505 6.4505 k = 0.0000 0.5000 0.2630 ( 6692 PWs) bands (ev): -11.0671 -11.0671 -11.0671 -11.0671 -8.9611 -8.9611 -8.9611 -8.9611 -4.3675 -4.3675 -4.3675 -4.3675 -4.3395 -4.3395 -4.3395 -4.3395 -4.1238 -4.1238 -4.1238 -4.1238 0.3832 0.3832 0.3832 0.3832 1.1896 1.1896 1.1896 1.1896 1.3361 1.3361 1.3361 1.3361 6.0220 6.0220 6.0220 6.0220 6.4861 6.4861 6.4861 6.4861 k = 0.0000 0.5000 0.2832 ( 6682 PWs) bands (ev): -11.0618 -11.0618 -11.0618 -11.0618 -8.9595 -8.9595 -8.9595 -8.9595 -4.3796 -4.3796 -4.3796 -4.3796 -4.3383 -4.3383 -4.3383 -4.3383 -4.1322 -4.1322 -4.1322 -4.1322 0.3772 0.3772 0.3772 0.3772 1.1867 1.1867 1.1867 1.1867 1.3089 1.3089 1.3089 1.3089 5.9988 5.9988 5.9988 5.9988 6.5233 6.5233 6.5233 6.5233 k = 0.0000 0.5000 0.3034 ( 6682 PWs) bands (ev): -11.0562 -11.0562 -11.0562 -11.0562 -8.9578 -8.9578 -8.9578 -8.9578 -4.3955 -4.3955 -4.3955 -4.3955 -4.3333 -4.3333 -4.3333 -4.3333 -4.1409 -4.1409 -4.1409 -4.1409 0.3698 0.3698 0.3698 0.3698 1.1831 1.1831 1.1831 1.1831 1.2837 1.2837 1.2837 1.2837 5.9701 5.9701 5.9701 5.9701 6.5619 6.5619 6.5619 6.5619 k = 0.0000 0.5000 0.3237 ( 6706 PWs) bands (ev): -11.0505 -11.0505 -11.0505 -11.0505 -8.9562 -8.9562 -8.9562 -8.9562 -4.4126 -4.4126 -4.4126 -4.4126 -4.3271 -4.3271 -4.3271 -4.3271 -4.1498 -4.1498 -4.1498 -4.1498 0.3612 0.3612 0.3612 0.3612 1.1766 1.1766 1.1766 1.1766 1.2629 1.2629 1.2629 1.2629 5.9372 5.9372 5.9372 5.9372 6.6014 6.6014 6.6014 6.6014 k = 0.0000 0.5000 0.3439 ( 6714 PWs) bands (ev): -11.0448 -11.0448 -11.0448 -11.0448 -8.9545 -8.9545 -8.9545 -8.9545 -4.4300 -4.4300 -4.4300 -4.4300 -4.3204 -4.3204 -4.3204 -4.3204 -4.1590 -4.1590 -4.1590 -4.1590 0.3515 0.3515 0.3515 0.3515 1.1646 1.1646 1.1646 1.1646 1.2492 1.2492 1.2492 1.2492 5.9015 5.9015 5.9015 5.9015 6.6410 6.6410 6.6410 6.6411 k = 0.0000 0.5000 0.3641 ( 6714 PWs) bands (ev): -11.0390 -11.0390 -11.0390 -11.0390 -8.9529 -8.9529 -8.9529 -8.9529 -4.4474 -4.4474 -4.4474 -4.4474 -4.3135 -4.3135 -4.3135 -4.3135 -4.1682 -4.1682 -4.1682 -4.1682 0.3408 0.3408 0.3408 0.3408 1.1465 1.1465 1.1465 1.1465 1.2435 1.2435 1.2435 1.2435 5.8641 5.8641 5.8641 5.8641 6.6790 6.6790 6.6790 6.6790 k = 0.0000 0.5000 0.3843 ( 6720 PWs) bands (ev): -11.0333 -11.0333 -11.0333 -11.0333 -8.9513 -8.9513 -8.9513 -8.9513 -4.4645 -4.4645 -4.4645 -4.4645 -4.3065 -4.3065 -4.3065 -4.3065 -4.1774 -4.1774 -4.1774 -4.1774 0.3293 0.3293 0.3293 0.3293 1.1241 1.1241 1.1241 1.1241 1.2440 1.2440 1.2440 1.2440 5.8259 5.8259 5.8259 5.8259 6.7107 6.7107 6.7107 6.7107 k = 0.0000 0.5000 0.4046 ( 6718 PWs) bands (ev): -11.0276 -11.0276 -11.0276 -11.0276 -8.9498 -8.9498 -8.9498 -8.9498 -4.4812 -4.4812 -4.4812 -4.4812 -4.2996 -4.2996 -4.2996 -4.2996 -4.1865 -4.1865 -4.1865 -4.1865 0.3172 0.3172 0.3172 0.3172 1.0999 1.0999 1.0999 1.0999 1.2482 1.2482 1.2482 1.2482 5.7877 5.7877 5.7877 5.7877 6.7264 6.7264 6.7264 6.7264 k = 0.0000 0.5000 0.4248 ( 6714 PWs) bands (ev): -11.0220 -11.0220 -11.0220 -11.0220 -8.9483 -8.9483 -8.9483 -8.9483 -4.4972 -4.4972 -4.4972 -4.4972 -4.2928 -4.2928 -4.2928 -4.2928 -4.1954 -4.1954 -4.1954 -4.1954 0.3048 0.3048 0.3048 0.3048 1.0754 1.0754 1.0754 1.0754 1.2546 1.2546 1.2546 1.2546 5.7502 5.7502 5.7502 5.7502 6.7200 6.7200 6.7200 6.7200 k = 0.0000 0.5000 0.4450 ( 6710 PWs) bands (ev): -11.0166 -11.0166 -11.0166 -11.0166 -8.9469 -8.9469 -8.9469 -8.9469 -4.5126 -4.5126 -4.5126 -4.5126 -4.2863 -4.2863 -4.2863 -4.2863 -4.2041 -4.2041 -4.2041 -4.2041 0.2922 0.2922 0.2922 0.2922 1.0514 1.0514 1.0514 1.0514 1.2623 1.2623 1.2623 1.2623 5.7139 5.7139 5.7139 5.7139 6.6990 6.6990 6.6990 6.6990 k = 0.0000 0.5000 0.4653 ( 6706 PWs) bands (ev): -11.0114 -11.0114 -11.0114 -11.0114 -8.9456 -8.9456 -8.9456 -8.9456 -4.5270 -4.5270 -4.5270 -4.5270 -4.2800 -4.2800 -4.2800 -4.2800 -4.2124 -4.2124 -4.2124 -4.2124 0.2797 0.2797 0.2797 0.2797 1.0284 1.0284 1.0284 1.0284 1.2708 1.2708 1.2708 1.2708 5.6792 5.6792 5.6792 5.6792 6.6712 6.6712 6.6712 6.6712 k = 0.0000 0.5000 0.4855 ( 6698 PWs) bands (ev): -11.0065 -11.0065 -11.0065 -11.0065 -8.9444 -8.9444 -8.9444 -8.9444 -4.5405 -4.5405 -4.5405 -4.5405 -4.2743 -4.2743 -4.2743 -4.2743 -4.2201 -4.2201 -4.2201 -4.2201 0.2676 0.2676 0.2676 0.2676 1.0068 1.0068 1.0068 1.0068 1.2796 1.2796 1.2796 1.2796 5.6466 5.6466 5.6466 5.6466 6.6408 6.6408 6.6408 6.6408 k = 0.0000 0.5000 0.5057 ( 6686 PWs) bands (ev): -11.0019 -11.0019 -11.0019 -11.0019 -8.9433 -8.9433 -8.9433 -8.9433 -4.5530 -4.5530 -4.5530 -4.5530 -4.2692 -4.2692 -4.2692 -4.2692 -4.2271 -4.2271 -4.2271 -4.2271 0.2559 0.2559 0.2559 0.2559 0.9867 0.9867 0.9867 0.9867 1.2885 1.2885 1.2885 1.2885 5.6163 5.6163 5.6163 5.6163 6.6101 6.6101 6.6101 6.6101 k = 0.0000 0.5000 0.5259 ( 6686 PWs) bands (ev): -10.9977 -10.9977 -10.9977 -10.9977 -8.9423 -8.9423 -8.9423 -8.9423 -4.5644 -4.5644 -4.5644 -4.5644 -4.2650 -4.2650 -4.2650 -4.2650 -4.2331 -4.2331 -4.2331 -4.2331 0.2450 0.2450 0.2450 0.2450 0.9684 0.9684 0.9684 0.9684 1.2971 1.2971 1.2971 1.2971 5.5885 5.5885 5.5885 5.5885 6.5804 6.5804 6.5804 6.5804 k = 0.0000 0.5000 0.5462 ( 6682 PWs) bands (ev): -10.9938 -10.9938 -10.9938 -10.9938 -8.9415 -8.9415 -8.9415 -8.9415 -4.5745 -4.5745 -4.5745 -4.5745 -4.2621 -4.2621 -4.2621 -4.2621 -4.2376 -4.2376 -4.2376 -4.2376 0.2350 0.2350 0.2350 0.2350 0.9519 0.9519 0.9519 0.9519 1.3053 1.3053 1.3053 1.3053 5.5636 5.5636 5.5636 5.5636 6.5528 6.5528 6.5528 6.5528 k = 0.0000 0.5000 0.5664 ( 6690 PWs) bands (ev): -10.9904 -10.9904 -10.9904 -10.9904 -8.9407 -8.9407 -8.9407 -8.9407 -4.5835 -4.5835 -4.5835 -4.5835 -4.2613 -4.2613 -4.2613 -4.2613 -4.2400 -4.2400 -4.2400 -4.2400 0.2259 0.2259 0.2259 0.2259 0.9375 0.9375 0.9375 0.9375 1.3127 1.3127 1.3127 1.3127 5.5416 5.5416 5.5416 5.5416 6.5278 6.5278 6.5278 6.5278 k = 0.0000 0.5000 0.5866 ( 6678 PWs) bands (ev): -10.9874 -10.9874 -10.9874 -10.9874 -8.9400 -8.9400 -8.9400 -8.9400 -4.5911 -4.5911 -4.5911 -4.5911 -4.2624 -4.2624 -4.2624 -4.2624 -4.2401 -4.2401 -4.2401 -4.2401 0.2181 0.2181 0.2181 0.2181 0.9251 0.9251 0.9251 0.9251 1.3193 1.3193 1.3193 1.3193 5.5228 5.5228 5.5228 5.5228 6.5060 6.5060 6.5060 6.5060 k = 0.0000 0.5000 0.6069 ( 6680 PWs) bands (ev): -10.9850 -10.9850 -10.9850 -10.9850 -8.9395 -8.9395 -8.9395 -8.9395 -4.5974 -4.5974 -4.5974 -4.5974 -4.2646 -4.2646 -4.2646 -4.2646 -4.2391 -4.2391 -4.2391 -4.2391 0.2115 0.2115 0.2115 0.2115 0.9149 0.9149 0.9149 0.9149 1.3250 1.3250 1.3250 1.3250 5.5072 5.5072 5.5072 5.5072 6.4877 6.4877 6.4877 6.4877 k = 0.0000 0.5000 0.6271 ( 6670 PWs) bands (ev): -10.9830 -10.9830 -10.9830 -10.9830 -8.9391 -8.9391 -8.9391 -8.9391 -4.6023 -4.6023 -4.6023 -4.6023 -4.2668 -4.2668 -4.2668 -4.2668 -4.2377 -4.2377 -4.2377 -4.2377 0.2063 0.2063 0.2063 0.2063 0.9069 0.9069 0.9069 0.9069 1.3295 1.3295 1.3295 1.3295 5.4950 5.4950 5.4950 5.4950 6.4733 6.4733 6.4733 6.4733 k = 0.0000 0.5000 0.6473 ( 6692 PWs) bands (ev): -10.9816 -10.9816 -10.9816 -10.9816 -8.9388 -8.9388 -8.9388 -8.9388 -4.6058 -4.6058 -4.6058 -4.6058 -4.2687 -4.2687 -4.2687 -4.2687 -4.2365 -4.2365 -4.2365 -4.2365 0.2025 0.2025 0.2025 0.2025 0.9012 0.9012 0.9012 0.9012 1.3327 1.3327 1.3327 1.3327 5.4863 5.4863 5.4863 5.4863 6.4628 6.4628 6.4628 6.4628 k = 0.0000 0.5000 0.6675 ( 6684 PWs) bands (ev): -10.9808 -10.9808 -10.9808 -10.9808 -8.9386 -8.9386 -8.9386 -8.9386 -4.6080 -4.6080 -4.6080 -4.6080 -4.2698 -4.2698 -4.2698 -4.2698 -4.2358 -4.2358 -4.2358 -4.2358 0.2002 0.2002 0.2002 0.2002 0.8977 0.8977 0.8977 0.8977 1.3347 1.3347 1.3347 1.3347 5.4810 5.4810 5.4810 5.4810 6.4564 6.4564 6.4564 6.4564 k = 0.0000 0.5000 0.6878 ( 6688 PWs) bands (ev): -10.9805 -10.9805 -10.9805 -10.9805 -8.9385 -8.9385 -8.9385 -8.9385 -4.6087 -4.6087 -4.6087 -4.6087 -4.2702 -4.2702 -4.2702 -4.2702 -4.2355 -4.2355 -4.2355 -4.2355 0.1994 0.1994 0.1994 0.1994 0.8966 0.8966 0.8966 0.8966 1.3354 1.3354 1.3354 1.3354 5.4792 5.4792 5.4792 5.4792 6.4543 6.4543 6.4543 6.4543 k = 0.5000 0.5000-0.0000 ( 6700 PWs) bands (ev): -11.0581 -11.0581 -11.0581 -11.0581 -9.1027 -9.1027 -9.1027 -9.1027 -4.3290 -4.3290 -4.3290 -4.3290 -4.1171 -4.1171 -4.1171 -4.1171 -3.9571 -3.9571 -3.9571 -3.9571 0.1195 0.1195 0.1195 0.1195 1.0270 1.0270 1.0270 1.0270 1.4236 1.4236 1.4236 1.4236 6.5743 6.5743 6.5743 6.5743 7.0220 7.0220 7.0220 7.0220 k = 0.5000 0.5000 0.0202 ( 6716 PWs) bands (ev): -11.0580 -11.0580 -11.0580 -11.0580 -9.1023 -9.1023 -9.1023 -9.1023 -4.3299 -4.3299 -4.3299 -4.3299 -4.1183 -4.1183 -4.1183 -4.1183 -3.9570 -3.9570 -3.9570 -3.9570 0.1204 0.1204 0.1204 0.1204 1.0275 1.0275 1.0275 1.0275 1.4239 1.4239 1.4239 1.4239 6.5710 6.5710 6.5710 6.5710 7.0188 7.0188 7.0188 7.0188 k = 0.5000 0.5000 0.0405 ( 6724 PWs) bands (ev): -11.0574 -11.0574 -11.0574 -11.0574 -9.1013 -9.1013 -9.1013 -9.1013 -4.3326 -4.3326 -4.3326 -4.3326 -4.1218 -4.1218 -4.1218 -4.1218 -3.9567 -3.9567 -3.9567 -3.9567 0.1231 0.1231 0.1231 0.1231 1.0288 1.0288 1.0288 1.0288 1.4248 1.4248 1.4248 1.4248 6.5612 6.5612 6.5612 6.5612 7.0094 7.0094 7.0094 7.0094 k = 0.5000 0.5000 0.0607 ( 6724 PWs) bands (ev): -11.0565 -11.0565 -11.0565 -11.0565 -9.0996 -9.0996 -9.0996 -9.0996 -4.3370 -4.3370 -4.3370 -4.3370 -4.1277 -4.1277 -4.1277 -4.1277 -3.9562 -3.9562 -3.9562 -3.9562 0.1275 0.1275 0.1275 0.1275 1.0310 1.0310 1.0310 1.0310 1.4263 1.4263 1.4263 1.4263 6.5449 6.5449 6.5449 6.5449 6.9939 6.9939 6.9939 6.9939 k = 0.5000 0.5000 0.0809 ( 6724 PWs) bands (ev): -11.0552 -11.0552 -11.0552 -11.0552 -9.0973 -9.0973 -9.0973 -9.0973 -4.3431 -4.3431 -4.3431 -4.3431 -4.1358 -4.1358 -4.1358 -4.1358 -3.9555 -3.9555 -3.9555 -3.9555 0.1336 0.1336 0.1336 0.1336 1.0341 1.0341 1.0341 1.0341 1.4284 1.4284 1.4284 1.4284 6.5223 6.5223 6.5223 6.5223 6.9726 6.9726 6.9726 6.9726 k = 0.5000 0.5000 0.1011 ( 6740 PWs) bands (ev): -11.0537 -11.0537 -11.0537 -11.0537 -9.0943 -9.0943 -9.0943 -9.0943 -4.3509 -4.3509 -4.3509 -4.3509 -4.1461 -4.1461 -4.1461 -4.1461 -3.9546 -3.9546 -3.9546 -3.9546 0.1414 0.1414 0.1414 0.1414 1.0381 1.0381 1.0381 1.0381 1.4312 1.4312 1.4312 1.4312 6.4936 6.4936 6.4936 6.4936 6.9461 6.9461 6.9461 6.9461 k = 0.5000 0.5000 0.1214 ( 6748 PWs) bands (ev): -11.0517 -11.0517 -11.0517 -11.0517 -9.0906 -9.0906 -9.0906 -9.0906 -4.3603 -4.3603 -4.3603 -4.3603 -4.1585 -4.1585 -4.1585 -4.1585 -3.9536 -3.9536 -3.9536 -3.9536 0.1507 0.1507 0.1507 0.1507 1.0428 1.0428 1.0428 1.0428 1.4347 1.4347 1.4347 1.4347 6.4591 6.4591 6.4591 6.4591 6.9148 6.9148 6.9148 6.9148 k = 0.5000 0.5000 0.1416 ( 6736 PWs) bands (ev): -11.0495 -11.0495 -11.0495 -11.0495 -9.0864 -9.0864 -9.0864 -9.0864 -4.3712 -4.3712 -4.3712 -4.3712 -4.1728 -4.1728 -4.1728 -4.1728 -3.9523 -3.9523 -3.9523 -3.9523 0.1614 0.1614 0.1614 0.1614 1.0483 1.0483 1.0483 1.0483 1.4389 1.4389 1.4389 1.4389 6.4194 6.4194 6.4194 6.4194 6.8793 6.8793 6.8793 6.8793 k = 0.5000 0.5000 0.1618 ( 6760 PWs) bands (ev): -11.0469 -11.0469 -11.0469 -11.0469 -9.0816 -9.0816 -9.0816 -9.0816 -4.3836 -4.3836 -4.3836 -4.3836 -4.1889 -4.1889 -4.1889 -4.1889 -3.9508 -3.9508 -3.9508 -3.9508 0.1734 0.1734 0.1734 0.1734 1.0546 1.0546 1.0546 1.0546 1.4439 1.4439 1.4439 1.4439 6.3748 6.3748 6.3748 6.3748 6.8401 6.8401 6.8401 6.8401 k = 0.5000 0.5000 0.1821 ( 6752 PWs) bands (ev): -11.0441 -11.0441 -11.0441 -11.0441 -9.0763 -9.0763 -9.0763 -9.0763 -4.3972 -4.3972 -4.3972 -4.3972 -4.2065 -4.2065 -4.2065 -4.2065 -3.9492 -3.9492 -3.9492 -3.9492 0.1866 0.1866 0.1866 0.1866 1.0615 1.0615 1.0615 1.0615 1.4496 1.4496 1.4496 1.4496 6.3261 6.3261 6.3261 6.3261 6.7980 6.7980 6.7980 6.7980 k = 0.5000 0.5000 0.2023 ( 6760 PWs) bands (ev): -11.0410 -11.0410 -11.0410 -11.0410 -9.0704 -9.0704 -9.0704 -9.0704 -4.4121 -4.4121 -4.4121 -4.4121 -4.2256 -4.2256 -4.2256 -4.2256 -3.9475 -3.9475 -3.9475 -3.9475 0.2009 0.2009 0.2009 0.2009 1.0691 1.0691 1.0691 1.0691 1.4562 1.4562 1.4562 1.4562 6.2738 6.2738 6.2738 6.2738 6.7535 6.7535 6.7535 6.7535 k = 0.5000 0.5000 0.2225 ( 6744 PWs) bands (ev): -11.0377 -11.0377 -11.0377 -11.0377 -9.0641 -9.0641 -9.0641 -9.0641 -4.4281 -4.4281 -4.4281 -4.4281 -4.2459 -4.2459 -4.2459 -4.2459 -3.9456 -3.9456 -3.9456 -3.9456 0.2161 0.2161 0.2161 0.2161 1.0772 1.0772 1.0772 1.0772 1.4635 1.4635 1.4635 1.4635 6.2187 6.2187 6.2187 6.2187 6.7071 6.7071 6.7071 6.7071 k = 0.5000 0.5000 0.2427 ( 6744 PWs) bands (ev): -11.0342 -11.0342 -11.0342 -11.0342 -9.0574 -9.0574 -9.0574 -9.0574 -4.4451 -4.4451 -4.4451 -4.4451 -4.2673 -4.2673 -4.2673 -4.2673 -3.9435 -3.9435 -3.9435 -3.9435 0.2320 0.2320 0.2320 0.2320 1.0859 1.0859 1.0859 1.0859 1.4715 1.4715 1.4715 1.4715 6.1613 6.1613 6.1613 6.1613 6.6595 6.6595 6.6595 6.6595 k = 0.5000 0.5000 0.2630 ( 6728 PWs) bands (ev): -11.0305 -11.0305 -11.0305 -11.0305 -9.0504 -9.0504 -9.0504 -9.0504 -4.4628 -4.4628 -4.4628 -4.4628 -4.2895 -4.2895 -4.2895 -4.2895 -3.9414 -3.9414 -3.9414 -3.9414 0.2486 0.2486 0.2486 0.2486 1.0951 1.0951 1.0951 1.0951 1.4803 1.4803 1.4803 1.4803 6.1024 6.1024 6.1024 6.1024 6.6111 6.6111 6.6111 6.6111 k = 0.5000 0.5000 0.2832 ( 6720 PWs) bands (ev): -11.0267 -11.0267 -11.0267 -11.0267 -9.0430 -9.0430 -9.0430 -9.0430 -4.4813 -4.4813 -4.4813 -4.4813 -4.3123 -4.3123 -4.3123 -4.3123 -3.9392 -3.9392 -3.9392 -3.9392 0.2655 0.2655 0.2655 0.2655 1.1048 1.1048 1.1048 1.1048 1.4898 1.4898 1.4898 1.4898 6.0425 6.0425 6.0425 6.0425 6.5624 6.5624 6.5624 6.5624 k = 0.5000 0.5000 0.3034 ( 6720 PWs) bands (ev): -11.0227 -11.0227 -11.0227 -11.0227 -9.0354 -9.0354 -9.0354 -9.0354 -4.5003 -4.5003 -4.5003 -4.5003 -4.3356 -4.3356 -4.3356 -4.3356 -3.9369 -3.9369 -3.9369 -3.9369 0.2828 0.2828 0.2828 0.2828 1.1149 1.1149 1.1149 1.1149 1.4999 1.4999 1.4999 1.4999 5.9823 5.9823 5.9823 5.9823 6.5139 6.5139 6.5139 6.5139 k = 0.5000 0.5000 0.3237 ( 6720 PWs) bands (ev): -11.0187 -11.0187 -11.0187 -11.0187 -9.0276 -9.0276 -9.0276 -9.0276 -4.5196 -4.5196 -4.5196 -4.5196 -4.3590 -4.3590 -4.3590 -4.3590 -3.9346 -3.9346 -3.9346 -3.9346 0.3003 0.3003 0.3003 0.3003 1.1253 1.1253 1.1253 1.1253 1.5105 1.5105 1.5105 1.5105 5.9222 5.9222 5.9222 5.9222 6.4659 6.4659 6.4659 6.4659 k = 0.5000 0.5000 0.3439 ( 6716 PWs) bands (ev): -11.0146 -11.0146 -11.0146 -11.0146 -9.0197 -9.0197 -9.0197 -9.0197 -4.5391 -4.5391 -4.5391 -4.5391 -4.3825 -4.3825 -4.3825 -4.3825 -3.9323 -3.9323 -3.9323 -3.9323 0.3177 0.3177 0.3177 0.3177 1.1361 1.1361 1.1361 1.1361 1.5216 1.5216 1.5216 1.5216 5.8629 5.8629 5.8629 5.8629 6.4187 6.4187 6.4187 6.4187 k = 0.5000 0.5000 0.3641 ( 6720 PWs) bands (ev): -11.0105 -11.0105 -11.0105 -11.0105 -9.0118 -9.0118 -9.0118 -9.0118 -4.5587 -4.5587 -4.5587 -4.5587 -4.4058 -4.4058 -4.4058 -4.4058 -3.9299 -3.9299 -3.9299 -3.9299 0.3350 0.3350 0.3350 0.3350 1.1471 1.1471 1.1471 1.1471 1.5330 1.5330 1.5330 1.5330 5.8046 5.8046 5.8046 5.8046 6.3729 6.3729 6.3729 6.3729 k = 0.5000 0.5000 0.3843 ( 6704 PWs) bands (ev): -11.0065 -11.0065 -11.0065 -11.0065 -9.0038 -9.0038 -9.0038 -9.0038 -4.5781 -4.5781 -4.5781 -4.5781 -4.4287 -4.4287 -4.4287 -4.4287 -3.9275 -3.9275 -3.9275 -3.9275 0.3521 0.3521 0.3521 0.3521 1.1582 1.1582 1.1582 1.1582 1.5445 1.5445 1.5445 1.5445 5.7479 5.7479 5.7479 5.7479 6.3285 6.3285 6.3285 6.3285 k = 0.5000 0.5000 0.4046 ( 6704 PWs) bands (ev): -11.0025 -11.0025 -11.0025 -11.0025 -8.9960 -8.9960 -8.9960 -8.9960 -4.5973 -4.5973 -4.5973 -4.5973 -4.4510 -4.4510 -4.4510 -4.4510 -3.9252 -3.9252 -3.9252 -3.9252 0.3687 0.3687 0.3687 0.3687 1.1695 1.1695 1.1695 1.1695 1.5561 1.5561 1.5561 1.5561 5.6931 5.6931 5.6931 5.6931 6.2859 6.2859 6.2859 6.2859 k = 0.5000 0.5000 0.4248 ( 6696 PWs) bands (ev): -10.9985 -10.9985 -10.9985 -10.9985 -8.9883 -8.9883 -8.9883 -8.9883 -4.6159 -4.6159 -4.6159 -4.6159 -4.4726 -4.4726 -4.4726 -4.4726 -3.9230 -3.9230 -3.9230 -3.9230 0.3847 0.3847 0.3847 0.3847 1.1807 1.1807 1.1807 1.1807 1.5676 1.5676 1.5676 1.5676 5.6406 5.6406 5.6406 5.6406 6.2452 6.2452 6.2452 6.2452 k = 0.5000 0.5000 0.4450 ( 6716 PWs) bands (ev): -10.9948 -10.9948 -10.9948 -10.9948 -8.9808 -8.9808 -8.9808 -8.9808 -4.6340 -4.6340 -4.6340 -4.6340 -4.4934 -4.4934 -4.4934 -4.4934 -3.9208 -3.9208 -3.9208 -3.9208 0.4001 0.4001 0.4001 0.4001 1.1919 1.1919 1.1919 1.1919 1.5789 1.5789 1.5789 1.5789 5.5907 5.5907 5.5907 5.5907 6.2068 6.2068 6.2068 6.2068 k = 0.5000 0.5000 0.4653 ( 6712 PWs) bands (ev): -10.9911 -10.9911 -10.9911 -10.9911 -8.9736 -8.9736 -8.9736 -8.9736 -4.6512 -4.6512 -4.6512 -4.6512 -4.5130 -4.5130 -4.5130 -4.5130 -3.9187 -3.9187 -3.9187 -3.9187 0.4147 0.4147 0.4147 0.4147 1.2028 1.2028 1.2028 1.2028 1.5898 1.5898 1.5898 1.5898 5.5438 5.5438 5.5438 5.5438 6.1708 6.1708 6.1708 6.1708 k = 0.5000 0.5000 0.4855 ( 6720 PWs) bands (ev): -10.9877 -10.9877 -10.9877 -10.9877 -8.9668 -8.9668 -8.9668 -8.9668 -4.6676 -4.6676 -4.6676 -4.6676 -4.5315 -4.5315 -4.5315 -4.5315 -3.9168 -3.9168 -3.9168 -3.9168 0.4284 0.4284 0.4284 0.4284 1.2134 1.2134 1.2134 1.2134 1.6002 1.6002 1.6002 1.6002 5.4999 5.4999 5.4999 5.4999 6.1373 6.1373 6.1373 6.1373 k = 0.5000 0.5000 0.5057 ( 6712 PWs) bands (ev): -10.9845 -10.9845 -10.9845 -10.9845 -8.9604 -8.9604 -8.9604 -8.9604 -4.6829 -4.6829 -4.6829 -4.6829 -4.5486 -4.5486 -4.5486 -4.5486 -3.9149 -3.9149 -3.9149 -3.9149 0.4411 0.4411 0.4411 0.4411 1.2236 1.2236 1.2236 1.2236 1.6100 1.6100 1.6100 1.6100 5.4595 5.4595 5.4595 5.4595 6.1066 6.1066 6.1066 6.1066 k = 0.5000 0.5000 0.5259 ( 6688 PWs) bands (ev): -10.9815 -10.9815 -10.9815 -10.9815 -8.9544 -8.9544 -8.9544 -8.9544 -4.6969 -4.6969 -4.6969 -4.6969 -4.5642 -4.5642 -4.5642 -4.5642 -3.9132 -3.9132 -3.9132 -3.9132 0.4528 0.4528 0.4528 0.4528 1.2332 1.2332 1.2332 1.2332 1.6191 1.6191 1.6191 1.6191 5.4228 5.4228 5.4228 5.4228 6.0789 6.0789 6.0789 6.0789 k = 0.5000 0.5000 0.5462 ( 6708 PWs) bands (ev): -10.9788 -10.9788 -10.9788 -10.9788 -8.9491 -8.9491 -8.9491 -8.9491 -4.7096 -4.7096 -4.7096 -4.7096 -4.5783 -4.5783 -4.5783 -4.5783 -3.9116 -3.9116 -3.9116 -3.9116 0.4633 0.4633 0.4633 0.4633 1.2421 1.2421 1.2421 1.2421 1.6273 1.6273 1.6273 1.6273 5.3899 5.3899 5.3899 5.3899 6.0542 6.0542 6.0542 6.0542 k = 0.5000 0.5000 0.5664 ( 6700 PWs) bands (ev): -10.9765 -10.9765 -10.9765 -10.9765 -8.9443 -8.9443 -8.9443 -8.9443 -4.7209 -4.7209 -4.7209 -4.7209 -4.5906 -4.5906 -4.5906 -4.5906 -3.9103 -3.9103 -3.9103 -3.9103 0.4725 0.4725 0.4725 0.4725 1.2502 1.2502 1.2502 1.2502 1.6346 1.6346 1.6346 1.6346 5.3610 5.3610 5.3610 5.3610 6.0327 6.0327 6.0327 6.0327 k = 0.5000 0.5000 0.5866 ( 6704 PWs) bands (ev): -10.9744 -10.9744 -10.9744 -10.9744 -8.9401 -8.9401 -8.9401 -8.9401 -4.7306 -4.7306 -4.7306 -4.7306 -4.6013 -4.6013 -4.6013 -4.6013 -3.9091 -3.9091 -3.9091 -3.9091 0.4804 0.4804 0.4804 0.4804 1.2572 1.2572 1.2572 1.2572 1.6409 1.6409 1.6409 1.6409 5.3362 5.3362 5.3362 5.3362 6.0145 6.0145 6.0145 6.0145 k = 0.5000 0.5000 0.6069 ( 6728 PWs) bands (ev): -10.9727 -10.9727 -10.9727 -10.9727 -8.9367 -8.9367 -8.9367 -8.9367 -4.7386 -4.7386 -4.7386 -4.7386 -4.6101 -4.6101 -4.6101 -4.6101 -3.9082 -3.9082 -3.9082 -3.9082 0.4870 0.4870 0.4870 0.4870 1.2632 1.2632 1.2632 1.2632 1.6462 1.6462 1.6462 1.6462 5.3158 5.3158 5.3158 5.3158 5.9996 5.9996 5.9996 5.9996 k = 0.5000 0.5000 0.6271 ( 6716 PWs) bands (ev): -10.9714 -10.9714 -10.9714 -10.9714 -8.9340 -8.9340 -8.9340 -8.9340 -4.7449 -4.7449 -4.7449 -4.7449 -4.6170 -4.6170 -4.6170 -4.6170 -3.9074 -3.9074 -3.9074 -3.9074 0.4921 0.4921 0.4921 0.4921 1.2680 1.2680 1.2680 1.2680 1.6503 1.6503 1.6503 1.6503 5.2998 5.2998 5.2998 5.2998 5.9879 5.9879 5.9879 5.9879 k = 0.5000 0.5000 0.6473 ( 6708 PWs) bands (ev): -10.9704 -10.9704 -10.9704 -10.9704 -8.9320 -8.9320 -8.9320 -8.9320 -4.7495 -4.7495 -4.7495 -4.7495 -4.6219 -4.6219 -4.6219 -4.6219 -3.9069 -3.9069 -3.9069 -3.9069 0.4959 0.4959 0.4959 0.4959 1.2714 1.2714 1.2714 1.2714 1.6533 1.6533 1.6533 1.6533 5.2884 5.2884 5.2884 5.2884 5.9796 5.9796 5.9796 5.9796 k = 0.5000 0.5000 0.6675 ( 6704 PWs) bands (ev): -10.9698 -10.9698 -10.9698 -10.9698 -8.9308 -8.9308 -8.9308 -8.9308 -4.7523 -4.7523 -4.7523 -4.7523 -4.6249 -4.6249 -4.6249 -4.6249 -3.9065 -3.9065 -3.9065 -3.9065 0.4981 0.4981 0.4981 0.4981 1.2735 1.2735 1.2735 1.2735 1.6551 1.6551 1.6551 1.6551 5.2815 5.2815 5.2815 5.2815 5.9746 5.9746 5.9746 5.9746 k = 0.5000 0.5000 0.6878 ( 6736 PWs) bands (ev): -10.9696 -10.9696 -10.9696 -10.9696 -8.9305 -8.9305 -8.9305 -8.9305 -4.7532 -4.7532 -4.7532 -4.7532 -4.6260 -4.6260 -4.6260 -4.6260 -3.9065 -3.9065 -3.9065 -3.9065 0.4988 0.4988 0.4988 0.4988 1.2742 1.2742 1.2742 1.2742 1.6557 1.6557 1.6557 1.6557 5.2791 5.2791 5.2791 5.2791 5.9729 5.9729 5.9729 5.9729 Writing output data file PH4I.save init_run : 1.11s CPU 0.64s WALL ( 1 calls) electrons : 351.80s CPU 269.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.13s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 351.80s CPU 269.61s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.34s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.33s WALL ( 281 calls) cegterg : 314.43s CPU 248.25s WALL ( 610 calls) Called by sum_band: Called by *egterg: h_psi : 216.89s CPU 152.37s WALL ( 10343 calls) s_psi : 7.03s CPU 5.11s WALL ( 10343 calls) g_psi : 0.23s CPU 0.16s WALL ( 9452 calls) cdiaghg : 101.10s CPU 90.22s WALL ( 9733 calls) cegterg:over : 8.84s CPU 7.31s WALL ( 9452 calls) cegterg:upda : 5.86s CPU 4.85s WALL ( 9452 calls) cegterg:last : 2.86s CPU 2.54s WALL ( 1448 calls) cdiaghg:chol : 4.04s CPU 3.81s WALL ( 9733 calls) cdiaghg:inve : 1.42s CPU 1.25s WALL ( 9733 calls) cdiaghg:para : 5.14s CPU 4.96s WALL ( 19466 calls) Called by h_psi: h_psi:vloc : 199.64s CPU 139.36s WALL ( 10343 calls) h_psi:vnl : 17.11s CPU 12.86s WALL ( 10343 calls) add_vuspsi : 9.34s CPU 6.87s WALL ( 10343 calls) General routines calbec : 7.71s CPU 5.97s WALL ( 10343 calls) fft : 0.07s CPU 0.05s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 194.90s CPU 135.72s WALL ( 669536 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.21s CPU 0.45s WALL ( 562 calls) Parallel routines fft_scatter : 110.36s CPU 84.92s WALL ( 669559 calls) PWSCF : 6m15.04s CPU 5m10.67s WALL This run was terminated on: 23:22:54 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=