Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:32:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrxBH4x4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 53 15 3697 1773 271 Max 89 54 16 3700 1788 274 Sum 3149 1933 553 133123 64085 9795 bravais-lattice index = 14 lattice parameter (alat) = 11.0335 a.u. unit-cell volume = 1343.2133 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.033543 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 212 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 2) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0047170 k( 3) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0047170 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0047170 k( 5) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0047170 k( 6) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0047170 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0047170 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0047170 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0047170 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0047170 k( 11) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0047170 k( 12) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0047170 k( 13) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0047170 k( 14) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0047170 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0047170 k( 16) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0047170 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0047170 k( 18) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0047170 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0047170 k( 20) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0047170 k( 21) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0047170 k( 22) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0047170 k( 23) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0047170 k( 24) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0047170 k( 25) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0047170 k( 26) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0047170 k( 27) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0047170 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0047170 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0047170 k( 32) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0047170 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0047170 k( 34) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0047170 k( 35) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0047170 k( 36) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0047170 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0047170 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0047170 k( 39) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0047170 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0047170 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0047170 k( 42) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0047170 k( 43) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0047170 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0047170 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0047170 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0047170 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0047170 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0047170 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0047170 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0047170 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0047170 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0047170 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0047170 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0047170 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0047170 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 58) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0047170 k( 59) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0047170 k( 60) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0047170 k( 61) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0047170 k( 62) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0047170 k( 63) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0047170 k( 64) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0047170 k( 65) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0047170 k( 66) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0047170 k( 67) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0047170 k( 68) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0047170 k( 69) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0047170 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0047170 k( 71) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0047170 k( 72) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0047170 k( 73) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0047170 k( 74) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0047170 k( 75) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0047170 k( 76) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0047170 k( 77) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0047170 k( 78) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0047170 k( 79) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0047170 k( 80) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0047170 k( 81) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0047170 k( 82) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0047170 k( 83) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0047170 k( 84) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0047170 k( 85) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0047170 k( 86) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0047170 k( 87) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0047170 k( 88) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0047170 k( 89) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0047170 k( 90) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0047170 k( 91) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0047170 k( 92) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0047170 k( 93) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0047170 k( 94) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0047170 k( 95) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0047170 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 98) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0047170 k( 99) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0047170 k( 100) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0047170 k( 101) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0047170 k( 102) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0047170 k( 103) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0047170 k( 104) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0047170 k( 105) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0047170 k( 106) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0047170 k( 107) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0047170 k( 108) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0047170 k( 109) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0047170 k( 110) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0047170 k( 111) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0047170 k( 112) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0047170 k( 113) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0047170 k( 114) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0047170 k( 115) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0047170 k( 116) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0047170 k( 117) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0047170 k( 118) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0047170 k( 119) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0047170 k( 120) = ( 0.2446809 0.2446808 0.2446808), wk = 0.0047170 k( 121) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0047170 k( 122) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0047170 k( 123) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0047170 k( 124) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0047170 k( 125) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0047170 k( 126) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0047170 k( 127) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0047170 k( 128) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0047170 k( 129) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0047170 k( 130) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0047170 k( 131) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0047170 k( 132) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0047170 k( 133) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0047170 k( 134) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0047170 k( 135) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0047170 k( 136) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0047170 k( 137) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0047170 k( 138) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0047170 k( 139) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0047170 k( 140) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0047170 k( 141) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0047170 k( 142) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0047170 k( 143) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0047170 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 146) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0047170 k( 147) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0047170 k( 148) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0047170 k( 149) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0047170 k( 150) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0047170 k( 151) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0047170 k( 152) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0047170 k( 153) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0047170 k( 154) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0047170 k( 155) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0047170 k( 156) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0047170 k( 157) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0047170 k( 158) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0047170 k( 159) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0047170 k( 160) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0047170 k( 161) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0047170 k( 162) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0047170 k( 163) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0047170 k( 164) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0047170 k( 165) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0047170 k( 166) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0047170 k( 167) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0047170 k( 168) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0047170 k( 169) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0047170 k( 170) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0047170 k( 171) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0047170 k( 172) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0047170 k( 173) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0047170 k( 174) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0047170 k( 175) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0047170 k( 176) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0047170 k( 177) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0047170 k( 178) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0047170 k( 179) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0047170 k( 180) = ( 0.0512821 0.5000000 0.0512820), wk = 0.0047170 k( 181) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0047170 k( 182) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0047170 k( 183) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0047170 k( 184) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 185) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 186) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047170 k( 187) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047170 k( 188) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047170 k( 189) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047170 k( 190) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047170 k( 191) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047170 k( 192) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047170 k( 193) = ( 0.5000000 0.5000000 0.1481481), wk = 0.0047170 k( 194) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047170 k( 195) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047170 k( 196) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047170 k( 197) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047170 k( 198) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047170 k( 199) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047170 k( 200) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047170 k( 201) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047170 k( 202) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047170 k( 203) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047170 k( 204) = ( 0.5000000 0.5000000 0.3518518), wk = 0.0047170 k( 205) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047170 k( 206) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047170 k( 207) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047170 k( 208) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047170 k( 209) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047170 k( 210) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047170 k( 211) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047170 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 2) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0047170 k( 3) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0047170 k( 4) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0047170 k( 5) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0047170 k( 6) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0047170 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0047170 k( 8) = ( 0.0000000 0.1296296 0.0000000), wk = 0.0047170 k( 9) = ( 0.0000000 0.1481482 0.0000000), wk = 0.0047170 k( 10) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0047170 k( 11) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0047170 k( 12) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0047170 k( 13) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0047170 k( 14) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0047170 k( 15) = ( 0.0000000 0.2592593 0.0000000), wk = 0.0047170 k( 16) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0047170 k( 17) = ( 0.0000000 0.2962963 0.0000000), wk = 0.0047170 k( 18) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0047170 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0047170 k( 20) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0047170 k( 21) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0047170 k( 22) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0047170 k( 23) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0047170 k( 24) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0047170 k( 25) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0047170 k( 26) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0047170 k( 27) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0047170 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 30) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0047170 k( 31) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0047170 k( 32) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0047170 k( 33) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0047170 k( 34) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0047170 k( 35) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0047170 k( 36) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0047170 k( 37) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0047170 k( 38) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0047170 k( 39) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0047170 k( 40) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0047170 k( 41) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0047170 k( 42) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0047170 k( 43) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0047170 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0047170 k( 45) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0047170 k( 46) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0047170 k( 47) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0047170 k( 48) = ( 0.3518519 0.5000000 0.0000000), wk = 0.0047170 k( 49) = ( 0.3703704 0.5000000 0.0000000), wk = 0.0047170 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0047170 k( 51) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0047170 k( 52) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0047170 k( 53) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0047170 k( 54) = ( 0.4629630 0.5000000 0.0000000), wk = 0.0047170 k( 55) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0047170 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 57) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 58) = ( 0.4871795 0.4871795 0.0000000), wk = 0.0047170 k( 59) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0047170 k( 60) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0047170 k( 61) = ( 0.4487179 0.4487179 0.0000000), wk = 0.0047170 k( 62) = ( 0.4358974 0.4358974 0.0000000), wk = 0.0047170 k( 63) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0047170 k( 64) = ( 0.4102564 0.4102564 0.0000000), wk = 0.0047170 k( 65) = ( 0.3974359 0.3974359 0.0000000), wk = 0.0047170 k( 66) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0047170 k( 67) = ( 0.3717949 0.3717949 0.0000000), wk = 0.0047170 k( 68) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0047170 k( 69) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0047170 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0047170 k( 71) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0047170 k( 72) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0047170 k( 73) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0047170 k( 74) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0047170 k( 75) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0047170 k( 76) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0047170 k( 77) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0047170 k( 78) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0047170 k( 79) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0047170 k( 80) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0047170 k( 81) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0047170 k( 82) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0047170 k( 83) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0047170 k( 84) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0047170 k( 85) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0047170 k( 86) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0047170 k( 87) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0047170 k( 88) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0047170 k( 89) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0047170 k( 90) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0047170 k( 91) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0047170 k( 92) = ( 0.0512821 0.0512821 -0.0000000), wk = 0.0047170 k( 93) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0047170 k( 94) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0047170 k( 95) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0047170 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 98) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0047170 k( 99) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0047170 k( 100) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0047170 k( 101) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0047170 k( 102) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0047170 k( 103) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0047170 k( 104) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0047170 k( 105) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0047170 k( 106) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0047170 k( 107) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0047170 k( 108) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0047170 k( 109) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0047170 k( 110) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0047170 k( 111) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0047170 k( 112) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0047170 k( 113) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0047170 k( 114) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0047170 k( 115) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0047170 k( 116) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0047170 k( 117) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0047170 k( 118) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0047170 k( 119) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0047170 k( 120) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0047170 k( 121) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0047170 k( 122) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0047170 k( 123) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0047170 k( 124) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0047170 k( 125) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0047170 k( 126) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0047170 k( 127) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0047170 k( 128) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0047170 k( 129) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0047170 k( 130) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0047170 k( 131) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0047170 k( 132) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0047170 k( 133) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0047170 k( 134) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0047170 k( 135) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0047170 k( 136) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0047170 k( 137) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0047170 k( 138) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0047170 k( 139) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0047170 k( 140) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0047170 k( 141) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0047170 k( 142) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0047170 k( 143) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0047170 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 146) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0047170 k( 147) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0047170 k( 148) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0047170 k( 149) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0047170 k( 150) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0047170 k( 151) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0047170 k( 152) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0047170 k( 153) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0047170 k( 154) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0047170 k( 155) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0047170 k( 156) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0047170 k( 157) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0047170 k( 158) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0047170 k( 159) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0047170 k( 160) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0047170 k( 161) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0047170 k( 162) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0047170 k( 163) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0047170 k( 164) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0047170 k( 165) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0047170 k( 166) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0047170 k( 167) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0047170 k( 168) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0047170 k( 169) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0047170 k( 170) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0047170 k( 171) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0047170 k( 172) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0047170 k( 173) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0047170 k( 174) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0047170 k( 175) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0047170 k( 176) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0047170 k( 177) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0047170 k( 178) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0047170 k( 179) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0047170 k( 180) = ( 0.0512821 0.5000000 0.0512821), wk = 0.0047170 k( 181) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0047170 k( 182) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0047170 k( 183) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0047170 k( 184) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 185) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 186) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047170 k( 187) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047170 k( 188) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047170 k( 189) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047170 k( 190) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047170 k( 191) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047170 k( 192) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047170 k( 193) = ( 0.5000000 0.5000000 0.1481482), wk = 0.0047170 k( 194) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047170 k( 195) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047170 k( 196) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047170 k( 197) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047170 k( 198) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047170 k( 199) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047170 k( 200) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047170 k( 201) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047170 k( 202) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047170 k( 203) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047170 k( 204) = ( 0.5000000 0.5000000 0.3518519), wk = 0.0047170 k( 205) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047170 k( 206) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047170 k( 207) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047170 k( 208) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047170 k( 209) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047170 k( 210) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047170 k( 211) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047170 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 Dense grid: 133123 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 64085 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 468, 40) NL pseudopotentials 0.37 Mb ( 234, 104) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3698) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 468, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) The potential is recalculated from file : ./ZrxBH4x4.save/charge-density.dat Starting wfc are 82 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.0 secs Computing kpt #: 13 total cpu time spent up to now is 8.6 secs Computing kpt #: 14 total cpu time spent up to now is 9.1 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.3 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.4 secs Computing kpt #: 21 total cpu time spent up to now is 13.0 secs Computing kpt #: 22 total cpu time spent up to now is 13.5 secs Computing kpt #: 23 total cpu time spent up to now is 14.1 secs Computing kpt #: 24 total cpu time spent up to now is 14.6 secs Computing kpt #: 25 total cpu time spent up to now is 15.2 secs Computing kpt #: 26 total cpu time spent up to now is 15.7 secs Computing kpt #: 27 total cpu time spent up to now is 16.3 secs Computing kpt #: 28 total cpu time spent up to now is 16.8 secs Computing kpt #: 29 total cpu time spent up to now is 17.4 secs Computing kpt #: 30 total cpu time spent up to now is 18.0 secs Computing kpt #: 31 total cpu time spent up to now is 18.5 secs Computing kpt #: 32 total cpu time spent up to now is 19.1 secs Computing kpt #: 33 total cpu time spent up to now is 19.6 secs Computing kpt #: 34 total cpu time spent up to now is 20.2 secs Computing kpt #: 35 total cpu time spent up to now is 20.7 secs Computing kpt #: 36 total cpu time spent up to now is 21.3 secs Computing kpt #: 37 total cpu time spent up to now is 21.9 secs Computing kpt #: 38 total cpu time spent up to now is 22.4 secs Computing kpt #: 39 total cpu time spent up to now is 22.9 secs Computing kpt #: 40 total cpu time spent up to now is 23.5 secs Computing kpt #: 41 total cpu time spent up to now is 24.1 secs Computing kpt #: 42 total cpu time spent up to now is 24.6 secs Computing kpt #: 43 total cpu time spent up to now is 25.2 secs Computing kpt #: 44 total cpu time spent up to now is 25.7 secs Computing kpt #: 45 total cpu time spent up to now is 26.3 secs Computing kpt #: 46 total cpu time spent up to now is 26.8 secs Computing kpt #: 47 total cpu time spent up to now is 27.4 secs Computing kpt #: 48 total cpu time spent up to now is 28.0 secs Computing kpt #: 49 total cpu time spent up to now is 28.5 secs Computing kpt #: 50 total cpu time spent up to now is 29.1 secs Computing kpt #: 51 total cpu time spent up to now is 29.7 secs Computing kpt #: 52 total cpu time spent up to now is 30.3 secs Computing kpt #: 53 total cpu time spent up to now is 30.8 secs Computing kpt #: 54 total cpu time spent up to now is 31.4 secs Computing kpt #: 55 total cpu time spent up to now is 31.9 secs Computing kpt #: 56 total cpu time spent up to now is 32.5 secs Computing kpt #: 57 total cpu time spent up to now is 33.1 secs Computing kpt #: 58 total cpu time spent up to now is 33.6 secs Computing kpt #: 59 total cpu time spent up to now is 34.2 secs Computing kpt #: 60 total cpu time spent up to now is 34.8 secs Computing kpt #: 61 total cpu time spent up to now is 35.3 secs Computing kpt #: 62 total cpu time spent up to now is 35.9 secs Computing kpt #: 63 total cpu time spent up to now is 36.4 secs Computing kpt #: 64 total cpu time spent up to now is 37.0 secs Computing kpt #: 65 total cpu time spent up to now is 37.6 secs Computing kpt #: 66 total cpu time spent up to now is 38.1 secs Computing kpt #: 67 total cpu time spent up to now is 38.7 secs Computing kpt #: 68 total cpu time spent up to now is 39.2 secs Computing kpt #: 69 total cpu time spent up to now is 39.8 secs Computing kpt #: 70 total cpu time spent up to now is 40.3 secs Computing kpt #: 71 total cpu time spent up to now is 40.9 secs Computing kpt #: 72 total cpu time spent up to now is 41.4 secs Computing kpt #: 73 total cpu time spent up to now is 41.9 secs Computing kpt #: 74 total cpu time spent up to now is 42.5 secs Computing kpt #: 75 total cpu time spent up to now is 43.0 secs Computing kpt #: 76 total cpu time spent up to now is 43.6 secs Computing kpt #: 77 total cpu time spent up to now is 44.2 secs Computing kpt #: 78 total cpu time spent up to now is 44.7 secs Computing kpt #: 79 total cpu time spent up to now is 45.3 secs Computing kpt #: 80 total cpu time spent up to now is 45.8 secs Computing kpt #: 81 total cpu time spent up to now is 46.4 secs Computing kpt #: 82 total cpu time spent up to now is 46.9 secs Computing kpt #: 83 total cpu time spent up to now is 47.5 secs Computing kpt #: 84 total cpu time spent up to now is 48.0 secs Computing kpt #: 85 total cpu time spent up to now is 48.5 secs Computing kpt #: 86 total cpu time spent up to now is 49.1 secs Computing kpt #: 87 total cpu time spent up to now is 49.7 secs Computing kpt #: 88 total cpu time spent up to now is 50.3 secs Computing kpt #: 89 total cpu time spent up to now is 50.8 secs Computing kpt #: 90 total cpu time spent up to now is 51.4 secs Computing kpt #: 91 total cpu time spent up to now is 51.9 secs Computing kpt #: 92 total cpu time spent up to now is 52.5 secs Computing kpt #: 93 total cpu time spent up to now is 53.0 secs Computing kpt #: 94 total cpu time spent up to now is 53.6 secs Computing kpt #: 95 total cpu time spent up to now is 54.2 secs Computing kpt #: 96 total cpu time spent up to now is 54.7 secs Computing kpt #: 97 total cpu time spent up to now is 55.2 secs Computing kpt #: 98 total cpu time spent up to now is 55.8 secs Computing kpt #: 99 total cpu time spent up to now is 56.5 secs Computing kpt #: 100 total cpu time spent up to now is 57.0 secs Computing kpt #: 101 total cpu time spent up to now is 57.6 secs Computing kpt #: 102 total cpu time spent up to now is 58.1 secs Computing kpt #: 103 total cpu time spent up to now is 58.7 secs Computing kpt #: 104 total cpu time spent up to now is 59.3 secs Computing kpt #: 105 total cpu time spent up to now is 59.8 secs Computing kpt #: 106 total cpu time spent up to now is 60.4 secs Computing kpt #: 107 total cpu time spent up to now is 60.9 secs Computing kpt #: 108 total cpu time spent up to now is 61.5 secs Computing kpt #: 109 total cpu time spent up to now is 62.1 secs Computing kpt #: 110 total cpu time spent up to now is 62.7 secs Computing kpt #: 111 total cpu time spent up to now is 63.3 secs Computing kpt #: 112 total cpu time spent up to now is 63.9 secs Computing kpt #: 113 total cpu time spent up to now is 64.5 secs Computing kpt #: 114 total cpu time spent up to now is 65.1 secs Computing kpt #: 115 total cpu time spent up to now is 65.7 secs Computing kpt #: 116 total cpu time spent up to now is 66.3 secs Computing kpt #: 117 total cpu time spent up to now is 66.8 secs Computing kpt #: 118 total cpu time spent up to now is 67.4 secs Computing kpt #: 119 total cpu time spent up to now is 68.0 secs Computing kpt #: 120 total cpu time spent up to now is 68.5 secs Computing kpt #: 121 total cpu time spent up to now is 69.1 secs Computing kpt #: 122 total cpu time spent up to now is 69.7 secs Computing kpt #: 123 total cpu time spent up to now is 70.3 secs Computing kpt #: 124 total cpu time spent up to now is 70.9 secs Computing kpt #: 125 total cpu time spent up to now is 71.5 secs Computing kpt #: 126 total cpu time spent up to now is 72.1 secs Computing kpt #: 127 total cpu time spent up to now is 72.7 secs Computing kpt #: 128 total cpu time spent up to now is 73.3 secs Computing kpt #: 129 total cpu time spent up to now is 73.8 secs Computing kpt #: 130 total cpu time spent up to now is 74.4 secs Computing kpt #: 131 total cpu time spent up to now is 75.0 secs Computing kpt #: 132 total cpu time spent up to now is 75.6 secs Computing kpt #: 133 total cpu time spent up to now is 76.2 secs Computing kpt #: 134 total cpu time spent up to now is 76.7 secs Computing kpt #: 135 total cpu time spent up to now is 77.3 secs Computing kpt #: 136 total cpu time spent up to now is 77.9 secs Computing kpt #: 137 total cpu time spent up to now is 78.5 secs Computing kpt #: 138 total cpu time spent up to now is 79.1 secs Computing kpt #: 139 total cpu time spent up to now is 79.6 secs Computing kpt #: 140 total cpu time spent up to now is 80.2 secs Computing kpt #: 141 total cpu time spent up to now is 80.8 secs Computing kpt #: 142 total cpu time spent up to now is 81.3 secs Computing kpt #: 143 total cpu time spent up to now is 81.9 secs Computing kpt #: 144 total cpu time spent up to now is 82.4 secs Computing kpt #: 145 total cpu time spent up to now is 82.9 secs Computing kpt #: 146 total cpu time spent up to now is 83.5 secs Computing kpt #: 147 total cpu time spent up to now is 84.1 secs Computing kpt #: 148 total cpu time spent up to now is 84.6 secs Computing kpt #: 149 total cpu time spent up to now is 85.2 secs Computing kpt #: 150 total cpu time spent up to now is 85.8 secs Computing kpt #: 151 total cpu time spent up to now is 86.3 secs Computing kpt #: 152 total cpu time spent up to now is 86.9 secs Computing kpt #: 153 total cpu time spent up to now is 87.5 secs Computing kpt #: 154 total cpu time spent up to now is 88.1 secs Computing kpt #: 155 total cpu time spent up to now is 88.7 secs Computing kpt #: 156 total cpu time spent up to now is 89.3 secs Computing kpt #: 157 total cpu time spent up to now is 89.8 secs Computing kpt #: 158 total cpu time spent up to now is 90.4 secs Computing kpt #: 159 total cpu time spent up to now is 90.9 secs Computing kpt #: 160 total cpu time spent up to now is 91.5 secs Computing kpt #: 161 total cpu time spent up to now is 92.1 secs Computing kpt #: 162 total cpu time spent up to now is 92.7 secs Computing kpt #: 163 total cpu time spent up to now is 93.3 secs Computing kpt #: 164 total cpu time spent up to now is 93.9 secs Computing kpt #: 165 total cpu time spent up to now is 94.4 secs Computing kpt #: 166 total cpu time spent up to now is 95.0 secs Computing kpt #: 167 total cpu time spent up to now is 95.5 secs Computing kpt #: 168 total cpu time spent up to now is 96.1 secs Computing kpt #: 169 total cpu time spent up to now is 96.7 secs Computing kpt #: 170 total cpu time spent up to now is 97.3 secs Computing kpt #: 171 total cpu time spent up to now is 97.8 secs Computing kpt #: 172 total cpu time spent up to now is 98.4 secs Computing kpt #: 173 total cpu time spent up to now is 98.9 secs Computing kpt #: 174 total cpu time spent up to now is 99.4 secs Computing kpt #: 175 total cpu time spent up to now is 99.9 secs Computing kpt #: 176 total cpu time spent up to now is 100.5 secs Computing kpt #: 177 total cpu time spent up to now is 101.1 secs Computing kpt #: 178 total cpu time spent up to now is 101.6 secs Computing kpt #: 179 total cpu time spent up to now is 102.1 secs Computing kpt #: 180 total cpu time spent up to now is 102.7 secs Computing kpt #: 181 total cpu time spent up to now is 103.3 secs Computing kpt #: 182 total cpu time spent up to now is 103.9 secs Computing kpt #: 183 total cpu time spent up to now is 104.5 secs Computing kpt #: 184 total cpu time spent up to now is 105.0 secs Computing kpt #: 185 total cpu time spent up to now is 105.6 secs Computing kpt #: 186 total cpu time spent up to now is 106.1 secs Computing kpt #: 187 total cpu time spent up to now is 106.7 secs Computing kpt #: 188 total cpu time spent up to now is 107.3 secs Computing kpt #: 189 total cpu time spent up to now is 107.8 secs Computing kpt #: 190 total cpu time spent up to now is 108.4 secs Computing kpt #: 191 total cpu time spent up to now is 108.9 secs Computing kpt #: 192 total cpu time spent up to now is 109.5 secs Computing kpt #: 193 total cpu time spent up to now is 110.1 secs Computing kpt #: 194 total cpu time spent up to now is 110.6 secs Computing kpt #: 195 total cpu time spent up to now is 111.2 secs Computing kpt #: 196 total cpu time spent up to now is 111.7 secs Computing kpt #: 197 total cpu time spent up to now is 112.3 secs Computing kpt #: 198 total cpu time spent up to now is 112.9 secs Computing kpt #: 199 total cpu time spent up to now is 113.5 secs Computing kpt #: 200 total cpu time spent up to now is 114.1 secs Computing kpt #: 201 total cpu time spent up to now is 114.6 secs Computing kpt #: 202 total cpu time spent up to now is 115.1 secs Computing kpt #: 203 total cpu time spent up to now is 115.7 secs Computing kpt #: 204 total cpu time spent up to now is 116.3 secs Computing kpt #: 205 total cpu time spent up to now is 116.9 secs Computing kpt #: 206 total cpu time spent up to now is 117.5 secs Computing kpt #: 207 total cpu time spent up to now is 118.1 secs Computing kpt #: 208 total cpu time spent up to now is 118.7 secs Computing kpt #: 209 total cpu time spent up to now is 119.3 secs Computing kpt #: 210 total cpu time spent up to now is 119.8 secs Computing kpt #: 211 total cpu time spent up to now is 120.4 secs Computing kpt #: 212 total cpu time spent up to now is 120.9 secs ethr = 3.13E-08, avg # of iterations = 17.8 total cpu time spent up to now is 120.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -11.0685 -11.0685 -9.9642 -9.9642 -9.9192 -9.9192 -9.9192 -9.9192 -5.3848 -5.3848 -5.3848 -5.3848 -5.0532 -5.0532 -4.9469 -4.9469 -4.9447 -4.9447 -4.9447 -4.9447 -4.1963 -4.1963 -4.1512 -4.1512 -4.1512 -4.1512 -3.8060 -3.8060 -3.8051 -3.8051 -3.8051 -3.8051 1.7668 1.7668 1.7668 1.7668 2.4589 2.4589 2.4589 2.4589 k = 0.0000 0.0185-0.0000 ( 8097 PWs) bands (ev): -11.0680 -11.0680 -9.9644 -9.9644 -9.9196 -9.9196 -9.9192 -9.9192 -5.3848 -5.3848 -5.3841 -5.3841 -5.0556 -5.0556 -4.9467 -4.9467 -4.9450 -4.9450 -4.9420 -4.9420 -4.1968 -4.1968 -4.1519 -4.1519 -4.1517 -4.1517 -3.8064 -3.8064 -3.8046 -3.8046 -3.8041 -3.8041 1.7671 1.7671 1.7678 1.7678 2.4586 2.4586 2.4588 2.4588 k = 0.0000 0.0370-0.0000 ( 8081 PWs) bands (ev): -11.0665 -11.0665 -9.9651 -9.9651 -9.9208 -9.9208 -9.9192 -9.9192 -5.3844 -5.3844 -5.3826 -5.3826 -5.0623 -5.0623 -4.9476 -4.9476 -4.9459 -4.9459 -4.9338 -4.9338 -4.1983 -4.1983 -4.1539 -4.1539 -4.1530 -4.1530 -3.8090 -3.8090 -3.8019 -3.8019 -3.8012 -3.8012 1.7679 1.7679 1.7709 1.7709 2.4576 2.4576 2.4584 2.4584 k = 0.0000 0.0556-0.0000 ( 8089 PWs) bands (ev): -11.0641 -11.0641 -9.9663 -9.9663 -9.9229 -9.9229 -9.9192 -9.9192 -5.3838 -5.3838 -5.3803 -5.3803 -5.0715 -5.0715 -4.9492 -4.9492 -4.9473 -4.9473 -4.9216 -4.9216 -4.2008 -4.2008 -4.1571 -4.1571 -4.1552 -4.1552 -3.8136 -3.8136 -3.7973 -3.7973 -3.7966 -3.7966 1.7692 1.7692 1.7759 1.7759 2.4559 2.4559 2.4576 2.4576 k = 0.0000 0.0741-0.0000 ( 8077 PWs) bands (ev): -11.0607 -11.0607 -9.9682 -9.9682 -9.9255 -9.9255 -9.9192 -9.9192 -5.3829 -5.3829 -5.3769 -5.3769 -5.0819 -5.0819 -4.9515 -4.9515 -4.9493 -4.9493 -4.9071 -4.9071 -4.2043 -4.2043 -4.1615 -4.1615 -4.1581 -4.1581 -3.8199 -3.8199 -3.7911 -3.7911 -3.7903 -3.7903 1.7711 1.7711 1.7828 1.7828 2.4536 2.4536 2.4566 2.4566 k = 0.0000 0.0926-0.0000 ( 8073 PWs) bands (ev): -11.0564 -11.0564 -9.9708 -9.9708 -9.9285 -9.9285 -9.9193 -9.9193 -5.3820 -5.3820 -5.3727 -5.3727 -5.0924 -5.0924 -4.9543 -4.9543 -4.9519 -4.9519 -4.8910 -4.8910 -4.2088 -4.2088 -4.1670 -4.1670 -4.1617 -4.1617 -3.8279 -3.8279 -3.7834 -3.7834 -3.7825 -3.7825 1.7734 1.7734 1.7915 1.7915 2.4507 2.4507 2.4553 2.4553 k = 0.0000 0.1111-0.0000 ( 8057 PWs) bands (ev): -11.0512 -11.0512 -9.9746 -9.9746 -9.9316 -9.9316 -9.9194 -9.9194 -5.3811 -5.3811 -5.3676 -5.3676 -5.1024 -5.1024 -4.9577 -4.9577 -4.9549 -4.9549 -4.8741 -4.8741 -4.2143 -4.2143 -4.1733 -4.1733 -4.1658 -4.1658 -3.8375 -3.8375 -3.7744 -3.7744 -3.7734 -3.7734 1.7762 1.7762 1.8020 1.8020 2.4472 2.4472 2.4538 2.4538 k = 0.0000 0.1296-0.0000 ( 8065 PWs) bands (ev): -11.0452 -11.0452 -9.9796 -9.9796 -9.9346 -9.9346 -9.9195 -9.9195 -5.3804 -5.3804 -5.3617 -5.3617 -5.1115 -5.1115 -4.9615 -4.9615 -4.9584 -4.9584 -4.8567 -4.8567 -4.2208 -4.2208 -4.1803 -4.1803 -4.1703 -4.1703 -3.8486 -3.8486 -3.7642 -3.7642 -3.7632 -3.7632 1.7793 1.7793 1.8140 1.8140 2.4432 2.4432 2.4519 2.4519 k = 0.0000 0.1481-0.0000 ( 8065 PWs) bands (ev): -11.0383 -11.0383 -9.9859 -9.9859 -9.9372 -9.9372 -9.9195 -9.9195 -5.3800 -5.3800 -5.3549 -5.3549 -5.1192 -5.1192 -4.9657 -4.9657 -4.9622 -4.9622 -4.8391 -4.8391 -4.2286 -4.2286 -4.1876 -4.1876 -4.1751 -4.1751 -3.8611 -3.8611 -3.7531 -3.7531 -3.7520 -3.7520 1.7828 1.7828 1.8274 1.8274 2.4387 2.4387 2.4497 2.4497 k = 0.0000 0.1667-0.0000 ( 8065 PWs) bands (ev): -11.0307 -11.0307 -9.9937 -9.9937 -9.9394 -9.9394 -9.9196 -9.9196 -5.3801 -5.3801 -5.3475 -5.3475 -5.1254 -5.1254 -4.9703 -4.9703 -4.9664 -4.9664 -4.8213 -4.8213 -4.2376 -4.2376 -4.1949 -4.1949 -4.1800 -4.1800 -3.8748 -3.8748 -3.7413 -3.7413 -3.7401 -3.7401 1.7864 1.7864 1.8420 1.8420 2.4338 2.4338 2.4471 2.4471 k = 0.0000 0.1852-0.0000 ( 8065 PWs) bands (ev): -11.0225 -11.0225 -10.0027 -10.0027 -9.9412 -9.9412 -9.9197 -9.9197 -5.3806 -5.3806 -5.3394 -5.3394 -5.1299 -5.1299 -4.9751 -4.9751 -4.9707 -4.9707 -4.8037 -4.8037 -4.2481 -4.2481 -4.2021 -4.2021 -4.1851 -4.1851 -3.8895 -3.8895 -3.7289 -3.7289 -3.7277 -3.7277 1.7903 1.7903 1.8576 1.8576 2.4286 2.4286 2.4441 2.4441 k = 0.0000 0.2037-0.0000 ( 8061 PWs) bands (ev): -11.0136 -11.0136 -10.0128 -10.0128 -9.9426 -9.9426 -9.9198 -9.9198 -5.3819 -5.3819 -5.3307 -5.3307 -5.1326 -5.1326 -4.9801 -4.9801 -4.9753 -4.9753 -4.7862 -4.7862 -4.2600 -4.2600 -4.2089 -4.2089 -4.1902 -4.1902 -3.9051 -3.9051 -3.7161 -3.7161 -3.7149 -3.7149 1.7943 1.7943 1.8741 1.8741 2.4230 2.4230 2.4408 2.4408 k = 0.0000 0.2222-0.0000 ( 8041 PWs) bands (ev): -11.0042 -11.0042 -10.0238 -10.0238 -9.9437 -9.9437 -9.9199 -9.9199 -5.3837 -5.3837 -5.3216 -5.3216 -5.1334 -5.1334 -4.9852 -4.9852 -4.9800 -4.9800 -4.7690 -4.7690 -4.2732 -4.2732 -4.2153 -4.2153 -4.1952 -4.1952 -3.9214 -3.9214 -3.7031 -3.7031 -3.7020 -3.7020 1.7983 1.7983 1.8911 1.8911 2.4173 2.4173 2.4370 2.4370 k = 0.0000 0.2407-0.0000 ( 8045 PWs) bands (ev): -10.9943 -10.9943 -10.0356 -10.0356 -9.9445 -9.9445 -9.9200 -9.9200 -5.3862 -5.3862 -5.3121 -5.3121 -5.1326 -5.1326 -4.9903 -4.9903 -4.9847 -4.9847 -4.7520 -4.7520 -4.2877 -4.2877 -4.2212 -4.2212 -4.2001 -4.2001 -3.9382 -3.9382 -3.6902 -3.6902 -3.6890 -3.6890 1.8023 1.8023 1.9084 1.9084 2.4114 2.4114 2.4329 2.4329 k = 0.0000 0.2593-0.0000 ( 8041 PWs) bands (ev): -10.9842 -10.9842 -10.0478 -10.0478 -9.9453 -9.9453 -9.9202 -9.9202 -5.3892 -5.3892 -5.3022 -5.3022 -5.1301 -5.1301 -4.9954 -4.9954 -4.9894 -4.9894 -4.7354 -4.7354 -4.3032 -4.3032 -4.2266 -4.2266 -4.2048 -4.2048 -3.9553 -3.9553 -3.6773 -3.6773 -3.6762 -3.6762 1.8063 1.8063 1.9259 1.9259 2.4054 2.4054 2.4285 2.4285 k = 0.0000 0.2778-0.0000 ( 8025 PWs) bands (ev): -10.9738 -10.9738 -10.0604 -10.0604 -9.9458 -9.9458 -9.9203 -9.9203 -5.3927 -5.3927 -5.2923 -5.2923 -5.1262 -5.1262 -5.0004 -5.0004 -4.9940 -4.9940 -4.7192 -4.7192 -4.3195 -4.3195 -4.2316 -4.2316 -4.2093 -4.2093 -3.9724 -3.9724 -3.6648 -3.6648 -3.6638 -3.6638 1.8101 1.8101 1.9433 1.9433 2.3995 2.3995 2.4240 2.4240 k = 0.0000 0.2963-0.0000 ( 8025 PWs) bands (ev): -10.9633 -10.9633 -10.0731 -10.0731 -9.9463 -9.9463 -9.9204 -9.9204 -5.3965 -5.3965 -5.2823 -5.2823 -5.1212 -5.1212 -5.0053 -5.0053 -4.9985 -4.9985 -4.7033 -4.7033 -4.3364 -4.3364 -4.2362 -4.2362 -4.2136 -4.2136 -3.9894 -3.9894 -3.6527 -3.6527 -3.6517 -3.6517 1.8138 1.8138 1.9603 1.9603 2.3936 2.3936 2.4193 2.4193 k = 0.0000 0.3148-0.0000 ( 8033 PWs) bands (ev): -10.9530 -10.9530 -10.0857 -10.0857 -9.9467 -9.9467 -9.9205 -9.9205 -5.4004 -5.4004 -5.2724 -5.2724 -5.1153 -5.1153 -5.0099 -5.0099 -5.0028 -5.0028 -4.6879 -4.6879 -4.3539 -4.3539 -4.2405 -4.2405 -4.2176 -4.2176 -4.0060 -4.0060 -3.6412 -3.6412 -3.6403 -3.6403 1.8172 1.8172 1.9767 1.9767 2.3880 2.3880 2.4147 2.4147 k = 0.0000 0.3333-0.0000 ( 8021 PWs) bands (ev): -10.9428 -10.9428 -10.0980 -10.0980 -9.9470 -9.9470 -9.9206 -9.9206 -5.4043 -5.4043 -5.2628 -5.2628 -5.1087 -5.1087 -5.0143 -5.0143 -5.0068 -5.0068 -4.6727 -4.6727 -4.3717 -4.3717 -4.2443 -4.2443 -4.2213 -4.2213 -4.0220 -4.0220 -3.6304 -3.6304 -3.6296 -3.6296 1.8204 1.8204 1.9924 1.9924 2.3826 2.3826 2.4102 2.4102 k = 0.0000 0.3519-0.0000 ( 8025 PWs) bands (ev): -10.9330 -10.9330 -10.1099 -10.1099 -9.9473 -9.9473 -9.9207 -9.9207 -5.4081 -5.4081 -5.2537 -5.2537 -5.1019 -5.1019 -5.0183 -5.0183 -5.0104 -5.0104 -4.6579 -4.6579 -4.3897 -4.3897 -4.2477 -4.2477 -4.2247 -4.2247 -4.0371 -4.0371 -3.6204 -3.6204 -3.6197 -3.6197 1.8233 1.8233 2.0069 2.0069 2.3775 2.3775 2.4060 2.4060 k = 0.0000 0.3704-0.0000 ( 8009 PWs) bands (ev): -10.9238 -10.9238 -10.1210 -10.1210 -9.9475 -9.9475 -9.9208 -9.9208 -5.4117 -5.4117 -5.2451 -5.2451 -5.0950 -5.0950 -5.0220 -5.0220 -5.0138 -5.0138 -4.6433 -4.6433 -4.4077 -4.4077 -4.2507 -4.2507 -4.2276 -4.2276 -4.0511 -4.0511 -3.6114 -3.6114 -3.6107 -3.6107 1.8259 1.8259 2.0203 2.0203 2.3729 2.3729 2.4020 2.4020 k = 0.0000 0.3889-0.0000 ( 8013 PWs) bands (ev): -10.9153 -10.9153 -10.1312 -10.1312 -9.9477 -9.9477 -9.9209 -9.9209 -5.4150 -5.4150 -5.2372 -5.2372 -5.0884 -5.0884 -5.0253 -5.0253 -5.0167 -5.0167 -4.6290 -4.6290 -4.4256 -4.4256 -4.2534 -4.2534 -4.2303 -4.2303 -4.0638 -4.0638 -3.6033 -3.6033 -3.6027 -3.6027 1.8282 1.8282 2.0323 2.0323 2.3687 2.3687 2.3984 2.3984 k = 0.0000 0.4074-0.0000 ( 7997 PWs) bands (ev): -10.9078 -10.9078 -10.1402 -10.1402 -9.9478 -9.9478 -9.9209 -9.9209 -5.4179 -5.4179 -5.2302 -5.2302 -5.0823 -5.0823 -5.0281 -5.0281 -5.0192 -5.0192 -4.6149 -4.6149 -4.4431 -4.4431 -4.2556 -4.2556 -4.2325 -4.2325 -4.0750 -4.0750 -3.5964 -3.5964 -3.5958 -3.5958 1.8302 1.8302 2.0427 2.0427 2.3651 2.3651 2.3953 2.3953 k = 0.0000 0.4259-0.0000 ( 7996 PWs) bands (ev): -10.9013 -10.9013 -10.1480 -10.1480 -9.9479 -9.9479 -9.9210 -9.9210 -5.4204 -5.4204 -5.2243 -5.2243 -5.0770 -5.0770 -5.0304 -5.0304 -5.0213 -5.0213 -4.6011 -4.6011 -4.4600 -4.4600 -4.2574 -4.2574 -4.2344 -4.2344 -4.0844 -4.0844 -3.5906 -3.5906 -3.5901 -3.5901 1.8318 1.8318 2.0514 2.0514 2.3620 2.3620 2.3926 2.3926 k = 0.0000 0.4444-0.0000 ( 7988 PWs) bands (ev): -10.8961 -10.8961 -10.1542 -10.1542 -9.9480 -9.9480 -9.9210 -9.9210 -5.4224 -5.4224 -5.2196 -5.2196 -5.0726 -5.0726 -5.0323 -5.0323 -5.0228 -5.0228 -4.5877 -4.5877 -4.4760 -4.4760 -4.2589 -4.2589 -4.2358 -4.2358 -4.0919 -4.0919 -3.5860 -3.5860 -3.5856 -3.5856 1.8331 1.8331 2.0583 2.0583 2.3596 2.3596 2.3905 2.3905 k = 0.0000 0.4630-0.0000 ( 7984 PWs) bands (ev): -10.8923 -10.8923 -10.1588 -10.1588 -9.9481 -9.9481 -9.9210 -9.9210 -5.4238 -5.4238 -5.2161 -5.2161 -5.0694 -5.0694 -5.0337 -5.0337 -5.0240 -5.0240 -4.5753 -4.5753 -4.4905 -4.4905 -4.2599 -4.2599 -4.2369 -4.2369 -4.0974 -4.0974 -3.5827 -3.5827 -3.5824 -3.5824 1.8340 1.8340 2.0633 2.0633 2.3579 2.3579 2.3890 2.3890 k = 0.0000 0.4815-0.0000 ( 7984 PWs) bands (ev): -10.8899 -10.8899 -10.1615 -10.1615 -9.9481 -9.9481 -9.9211 -9.9211 -5.4246 -5.4246 -5.2140 -5.2140 -5.0674 -5.0674 -5.0345 -5.0345 -5.0246 -5.0246 -4.5653 -4.5653 -4.5017 -4.5017 -4.2605 -4.2605 -4.2375 -4.2375 -4.1007 -4.1007 -3.5807 -3.5807 -3.5804 -3.5804 1.8345 1.8345 2.0663 2.0663 2.3568 2.3568 2.3881 2.3881 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -10.8891 -10.8891 -10.1625 -10.1625 -9.9481 -9.9481 -9.9210 -9.9210 -5.4249 -5.4249 -5.2132 -5.2132 -5.0667 -5.0667 -5.0348 -5.0348 -5.0248 -5.0248 -4.5610 -4.5610 -4.5063 -4.5063 -4.2607 -4.2607 -4.2377 -4.2377 -4.1018 -4.1018 -3.5800 -3.5800 -3.5797 -3.5797 1.8347 1.8347 2.0673 2.0673 2.3565 2.3565 2.3878 2.3878 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -10.8891 -10.8891 -10.1625 -10.1625 -9.9481 -9.9481 -9.9210 -9.9210 -5.4249 -5.4249 -5.2132 -5.2132 -5.0667 -5.0667 -5.0348 -5.0348 -5.0248 -5.0248 -4.5610 -4.5610 -4.5063 -4.5063 -4.2607 -4.2607 -4.2377 -4.2377 -4.1018 -4.1018 -3.5800 -3.5800 -3.5797 -3.5797 1.8347 1.8347 2.0673 2.0673 2.3565 2.3565 2.3878 2.3878 k = 0.0185 0.5000-0.0000 ( 7978 PWs) bands (ev): -10.8887 -10.8887 -10.1628 -10.1619 -9.9489 -9.9479 -9.9214 -9.9214 -5.4251 -5.4248 -5.2144 -5.2133 -5.0738 -5.0682 -5.0338 -5.0319 -5.0256 -5.0186 -4.5645 -4.5602 -4.5068 -4.5067 -4.2630 -4.2586 -4.2380 -4.2378 -4.0998 -4.0996 -3.5806 -3.5806 -3.5791 -3.5790 1.8346 1.8365 2.0668 2.0680 2.3553 2.3572 2.3871 2.3882 k = 0.0370 0.5000-0.0000 ( 7982 PWs) bands (ev): -10.8874 -10.8874 -10.1628 -10.1611 -9.9503 -9.9484 -9.9223 -9.9223 -5.4254 -5.4247 -5.2167 -5.2147 -5.0840 -5.0758 -5.0338 -5.0321 -5.0164 -5.0076 -4.5705 -4.5621 -4.5079 -4.5077 -4.2657 -4.2566 -4.2387 -4.2378 -4.0936 -4.0932 -3.5826 -3.5826 -3.5768 -3.5766 1.8360 1.8399 2.0665 2.0688 2.3538 2.3569 2.3861 2.3889 k = 0.0556 0.5000-0.0000 ( 7988 PWs) bands (ev): -10.8853 -10.8853 -10.1625 -10.1599 -9.9523 -9.9495 -9.9238 -9.9237 -5.4258 -5.4247 -5.2205 -5.2176 -5.0937 -5.0844 -5.0355 -5.0348 -5.0027 -4.9941 -4.5787 -4.5666 -4.5096 -4.5094 -4.2684 -4.2548 -4.2396 -4.2374 -4.0840 -4.0833 -3.5860 -3.5860 -3.5729 -3.5727 1.8391 1.8448 2.0664 2.0699 2.3516 2.3551 2.3851 2.3906 k = 0.0741 0.5000-0.0000 ( 7996 PWs) bands (ev): -10.8824 -10.8824 -10.1619 -10.1585 -9.9550 -9.9514 -9.9259 -9.9256 -5.4262 -5.4247 -5.2258 -5.2224 -5.1018 -5.0920 -5.0386 -5.0383 -4.9879 -4.9796 -4.5891 -4.5737 -4.5120 -4.5117 -4.2711 -4.2530 -4.2400 -4.2364 -4.0717 -4.0706 -3.5907 -3.5906 -3.5675 -3.5673 1.8437 1.8513 2.0665 2.0710 2.3484 2.3511 2.3846 2.3937 k = 0.0926 0.5000-0.0000 ( 8006 PWs) bands (ev): -10.8786 -10.8786 -10.1610 -10.1568 -9.9583 -9.9541 -9.9285 -9.9279 -5.4266 -5.4247 -5.2329 -5.2292 -5.1075 -5.0976 -5.0431 -5.0422 -4.9727 -4.9648 -4.6014 -4.5831 -4.5150 -4.5145 -4.2732 -4.2516 -4.2395 -4.2346 -4.0573 -4.0558 -3.5966 -3.5966 -3.5608 -3.5604 1.8498 1.8592 2.0668 2.0723 2.3434 2.3450 2.3853 2.3983 k = 0.1111 0.5000-0.0000 ( 8016 PWs) bands (ev): -10.8741 -10.8741 -10.1599 -10.1549 -9.9622 -9.9577 -9.9315 -9.9304 -5.4271 -5.4248 -5.2416 -5.2380 -5.1107 -5.1011 -5.0484 -5.0469 -4.9575 -4.9499 -4.6151 -4.5947 -4.5184 -4.5179 -4.2745 -4.2504 -4.2380 -4.2324 -4.0415 -4.0395 -3.6036 -3.6036 -3.5527 -3.5524 1.8574 1.8684 2.0673 2.0736 2.3365 2.3369 2.3873 2.4041 k = 0.1296 0.5000-0.0000 ( 8008 PWs) bands (ev): -10.8689 -10.8689 -10.1585 -10.1527 -9.9669 -9.9621 -9.9349 -9.9331 -5.4276 -5.4249 -5.2519 -5.2485 -5.1115 -5.1023 -5.0542 -5.0523 -4.9424 -4.9352 -4.6302 -4.6081 -4.5221 -4.5216 -4.2750 -4.2492 -4.2357 -4.2297 -4.0246 -4.0222 -3.6117 -3.6117 -3.5435 -3.5431 1.8663 1.8789 2.0680 2.0751 2.3273 2.3278 2.3908 2.4111 k = 0.1481 0.5000-0.0000 ( 8014 PWs) bands (ev): -10.8630 -10.8630 -10.1568 -10.1503 -9.9723 -9.9675 -9.9384 -9.9359 -5.4282 -5.4251 -5.2634 -5.2604 -5.1101 -5.1016 -5.0607 -5.0582 -4.9277 -4.9207 -4.6461 -4.6229 -4.5262 -4.5257 -4.2745 -4.2478 -4.2328 -4.2267 -4.0070 -4.0044 -3.6208 -3.6207 -3.5332 -3.5328 1.8765 1.8905 2.0689 2.0766 2.3163 2.3174 2.3955 2.4187 k = 0.1667 0.5000-0.0000 ( 8004 PWs) bands (ev): -10.8564 -10.8564 -10.1549 -10.1477 -9.9784 -9.9736 -9.9422 -9.9389 -5.4287 -5.4252 -5.2758 -5.2731 -5.1069 -5.0992 -5.0675 -5.0646 -4.9133 -4.9066 -4.6628 -4.6389 -4.5305 -4.5299 -4.2733 -4.2460 -4.2297 -4.2236 -3.9890 -3.9863 -3.6307 -3.6306 -3.5221 -3.5217 1.8877 1.9031 2.0700 2.0781 2.3042 2.3058 2.4012 2.4270 k = 0.1852 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.8492 -10.8492 -10.1528 -10.1449 -9.9852 -9.9806 -9.9461 -9.9419 -5.4292 -5.4253 -5.2887 -5.2864 -5.1024 -5.0954 -5.0745 -5.0714 -4.8993 -4.8930 -4.6798 -4.6556 -4.5350 -4.5344 -4.2713 -4.2439 -4.2266 -4.2205 -3.9709 -3.9681 -3.6412 -3.6411 -3.5103 -3.5099 1.9000 1.9165 2.0711 2.0796 2.2913 2.2932 2.4076 2.4356 k = 0.2037 0.5000-0.0000 ( 8024 PWs) bands (ev): -10.8415 -10.8415 -10.1504 -10.1419 -9.9927 -9.9882 -9.9501 -9.9450 -5.4297 -5.4254 -5.3018 -5.2998 -5.0968 -5.0906 -5.0816 -5.0784 -4.8859 -4.8798 -4.6970 -4.6729 -4.5395 -4.5389 -4.2687 -4.2415 -4.2235 -4.2175 -3.9529 -3.9501 -3.6524 -3.6522 -3.4980 -3.4976 1.9130 1.9305 2.0724 2.0812 2.2778 2.2798 2.4147 2.4445 k = 0.2222 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.8334 -10.8334 -10.1479 -10.1388 -10.0006 -9.9963 -9.9541 -9.9483 -5.4301 -5.4255 -5.3149 -5.3132 -5.0903 -5.0901 -5.0855 -5.0836 -4.8730 -4.8672 -4.7141 -4.6903 -4.5440 -4.5434 -4.2656 -4.2389 -4.2205 -4.2146 -3.9351 -3.9324 -3.6638 -3.6637 -3.4853 -3.4849 1.9268 1.9450 2.0738 2.0827 2.2640 2.2660 2.4223 2.4534 k = 0.2407 0.5000-0.0000 ( 8016 PWs) bands (ev): -10.8250 -10.8249 -10.1452 -10.1356 -10.0090 -10.0049 -9.9582 -9.9517 -5.4305 -5.4256 -5.3277 -5.3262 -5.0970 -5.0926 -5.0831 -5.0774 -4.8608 -4.8552 -4.7309 -4.7077 -4.5484 -4.5479 -4.2623 -4.2363 -4.2178 -4.2120 -3.9177 -3.9151 -3.6756 -3.6754 -3.4725 -3.4721 1.9409 1.9597 2.0751 2.0841 2.2501 2.2521 2.4301 2.4622 k = 0.2593 0.5000-0.0000 ( 8024 PWs) bands (ev): -10.8162 -10.8162 -10.1423 -10.1323 -10.0177 -10.0138 -9.9623 -9.9551 -5.4308 -5.4257 -5.3401 -5.3389 -5.1041 -5.0997 -5.0755 -5.0704 -4.8493 -4.8439 -4.7472 -4.7249 -4.5527 -4.5522 -4.2587 -4.2336 -4.2153 -4.2097 -3.9009 -3.8985 -3.6873 -3.6872 -3.4596 -3.4593 1.9553 1.9743 2.0765 2.0855 2.2363 2.2382 2.4381 2.4706 k = 0.2778 0.5000-0.0000 ( 8024 PWs) bands (ev): -10.8073 -10.8073 -10.1394 -10.1290 -10.0266 -10.0228 -9.9664 -9.9587 -5.4310 -5.4257 -5.3521 -5.3510 -5.1111 -5.1066 -5.0676 -5.0629 -4.8385 -4.8332 -4.7628 -4.7416 -4.5568 -4.5563 -4.2550 -4.2310 -4.2131 -4.2078 -3.8848 -3.8826 -3.6990 -3.6988 -3.4470 -3.4467 1.9697 1.9886 2.0778 2.0868 2.2229 2.2247 2.4460 2.4786 k = 0.2963 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.7984 -10.7984 -10.1364 -10.1257 -10.0355 -10.0318 -9.9704 -9.9624 -5.4311 -5.4257 -5.3634 -5.3624 -5.1178 -5.1132 -5.0595 -5.0553 -4.8285 -4.8233 -4.7774 -4.7577 -4.5607 -4.5603 -4.2514 -4.2287 -4.2113 -4.2062 -3.8695 -3.8675 -3.7104 -3.7102 -3.4347 -3.4345 1.9839 2.0024 2.0790 2.0880 2.2102 2.2118 2.4539 2.4860 k = 0.3148 0.5000-0.0000 ( 8024 PWs) bands (ev): -10.7896 -10.7896 -10.1334 -10.1226 -10.0443 -10.0407 -9.9744 -9.9661 -5.4312 -5.4257 -5.3740 -5.3730 -5.1241 -5.1196 -5.0514 -5.0477 -4.8198 -4.8142 -4.7906 -4.7730 -4.5643 -4.5639 -4.2478 -4.2267 -4.2096 -4.2049 -3.8551 -3.8533 -3.7214 -3.7212 -3.4229 -3.4227 1.9976 2.0152 2.0800 2.0892 2.1984 2.1998 2.4615 2.4925 k = 0.3333 0.5000-0.0000 ( 8016 PWs) bands (ev): -10.7810 -10.7810 -10.1305 -10.1196 -10.0527 -10.0492 -9.9782 -9.9698 -5.4312 -5.4257 -5.3837 -5.3828 -5.1300 -5.1256 -5.0435 -5.0402 -4.8146 -4.8059 -4.8001 -4.7873 -4.5676 -4.5672 -4.2444 -4.2251 -4.2082 -4.2040 -3.8418 -3.8401 -3.7318 -3.7316 -3.4118 -3.4116 2.0105 2.0267 2.0810 2.0904 2.1878 2.1889 2.4688 2.4980 k = 0.3519 0.5000-0.0000 ( 8016 PWs) bands (ev): -10.7727 -10.7727 -10.1277 -10.1171 -10.0606 -10.0573 -9.9818 -9.9735 -5.4311 -5.4257 -5.3926 -5.3917 -5.1353 -5.1312 -5.0360 -5.0330 -4.8197 -4.8020 -4.7988 -4.7971 -4.5706 -4.5703 -4.2412 -4.2238 -4.2070 -4.2034 -3.8295 -3.8281 -3.7414 -3.7412 -3.4014 -3.4013 2.0221 2.0364 2.0819 2.0917 2.1786 2.1795 2.4757 2.5025 k = 0.3704 0.5000-0.0000 ( 8008 PWs) bands (ev): -10.7649 -10.7649 -10.1252 -10.1150 -10.0676 -10.0645 -9.9851 -9.9771 -5.4309 -5.4257 -5.4006 -5.3997 -5.1401 -5.1362 -5.0288 -5.0262 -4.8289 -4.8134 -4.7930 -4.7913 -4.5732 -4.5729 -4.2382 -4.2231 -4.2059 -4.2030 -3.8185 -3.8173 -3.7502 -3.7500 -3.3920 -3.3919 2.0322 2.0441 2.0830 2.0933 2.1709 2.1716 2.4820 2.5059 k = 0.3889 0.5000-0.0000 ( 8002 PWs) bands (ev): -10.7578 -10.7578 -10.1231 -10.1137 -10.0736 -10.0709 -9.9881 -9.9806 -5.4306 -5.4257 -5.4076 -5.4066 -5.1443 -5.1408 -5.0223 -5.0201 -4.8376 -4.8243 -4.7873 -4.7855 -4.5754 -4.5752 -4.2356 -4.2228 -4.2050 -4.2027 -3.8088 -3.8077 -3.7581 -3.7579 -3.3836 -3.3835 2.0403 2.0494 2.0845 2.0952 2.1649 2.1654 2.4877 2.5084 k = 0.4074 0.5000-0.0000 ( 7996 PWs) bands (ev): -10.7515 -10.7515 -10.1214 -10.1132 -10.0782 -10.0761 -9.9907 -9.9839 -5.4304 -5.4258 -5.4135 -5.4124 -5.1479 -5.1448 -5.0165 -5.0146 -4.8451 -4.8339 -4.7822 -4.7807 -4.5773 -4.5772 -4.2334 -4.2228 -4.2042 -4.2026 -3.8004 -3.7996 -3.7649 -3.7647 -3.3763 -3.3762 2.0460 2.0525 2.0866 2.0973 2.1605 2.1610 2.4929 2.5100 k = 0.4259 0.5000-0.0000 ( 8002 PWs) bands (ev): -10.7461 -10.7461 -10.1203 -10.1136 -10.0814 -10.0800 -9.9928 -9.9870 -5.4302 -5.4261 -5.4184 -5.4172 -5.1507 -5.1482 -5.0115 -5.0100 -4.8511 -4.8421 -4.7780 -4.7767 -4.5789 -4.5787 -4.2314 -4.2232 -4.2035 -4.2025 -3.7935 -3.7928 -3.7705 -3.7704 -3.3702 -3.3702 2.0495 2.0538 2.0895 2.0992 2.1576 2.1580 2.4973 2.5109 k = 0.4444 0.5000-0.0000 ( 8000 PWs) bands (ev): -10.7417 -10.7417 -10.1197 -10.1147 -10.0834 -10.0827 -9.9943 -9.9897 -5.4300 -5.4266 -5.4219 -5.4207 -5.1529 -5.1509 -5.0075 -5.0064 -4.8556 -4.8488 -4.7746 -4.7736 -4.5800 -4.5799 -4.2298 -4.2238 -4.2030 -4.2024 -3.7880 -3.7875 -3.7750 -3.7748 -3.3654 -3.3654 2.0513 2.0541 2.0927 2.1005 2.1558 2.1562 2.5011 2.5112 k = 0.4630 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.7385 -10.7385 -10.1193 -10.1162 -10.0845 -10.0843 -9.9951 -9.9920 -5.4300 -5.4276 -5.4240 -5.4231 -5.1544 -5.1530 -5.0045 -5.0038 -4.8585 -4.8540 -4.7721 -4.7715 -4.5809 -4.5808 -4.2285 -4.2246 -4.2026 -4.2023 -3.7840 -3.7837 -3.7782 -3.7781 -3.3620 -3.3619 2.0520 2.0537 2.0957 2.1012 2.1549 2.1552 2.5043 2.5110 k = 0.4815 0.5000-0.0000 ( 8028 PWs) bands (ev): -10.7366 -10.7366 -10.1190 -10.1175 -10.0851 -10.0850 -9.9954 -9.9937 -5.4300 -5.4288 -5.4247 -5.4244 -5.1551 -5.1544 -5.0026 -5.0023 -4.8599 -4.8576 -4.7706 -4.7703 -4.5814 -4.5813 -4.2273 -4.2254 -4.2024 -4.2023 -3.7817 -3.7816 -3.7800 -3.7800 -3.3599 -3.3599 2.0524 2.0532 2.0982 2.1010 2.1546 2.1547 2.5068 2.5101 k = 0.5000 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.7359 -10.7359 -10.1184 -10.1184 -10.0852 -10.0852 -9.9949 -9.9949 -5.4296 -5.4296 -5.4248 -5.4248 -5.1551 -5.1551 -5.0019 -5.0019 -4.8595 -4.8595 -4.7700 -4.7700 -4.5815 -4.5815 -4.2263 -4.2263 -4.2023 -4.2023 -3.7811 -3.7811 -3.7804 -3.7804 -3.3592 -3.3592 2.0527 2.0527 2.0999 2.0999 2.1545 2.1545 2.5088 2.5088 k = 0.5000 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.7359 -10.7359 -10.1184 -10.1184 -10.0852 -10.0852 -9.9949 -9.9949 -5.4296 -5.4296 -5.4248 -5.4248 -5.1551 -5.1551 -5.0019 -5.0019 -4.8595 -4.8595 -4.7700 -4.7700 -4.5815 -4.5815 -4.2263 -4.2263 -4.2023 -4.2023 -3.7811 -3.7811 -3.7804 -3.7804 -3.3592 -3.3592 2.0527 2.0527 2.0999 2.0999 2.1545 2.1545 2.5088 2.5088 k = 0.4872 0.4872-0.0000 ( 8024 PWs) bands (ev): -10.7366 -10.7366 -10.1190 -10.1175 -10.0851 -10.0851 -9.9954 -9.9938 -5.4299 -5.4288 -5.4247 -5.4244 -5.1551 -5.1545 -5.0026 -5.0022 -4.8599 -4.8576 -4.7706 -4.7702 -4.5814 -4.5813 -4.2273 -4.2254 -4.2024 -4.2023 -3.7812 -3.7812 -3.7805 -3.7803 -3.3598 -3.3598 2.0524 2.0532 2.0982 2.1010 2.1545 2.1547 2.5069 2.5101 k = 0.4744 0.4744-0.0000 ( 8022 PWs) bands (ev): -10.7384 -10.7384 -10.1191 -10.1162 -10.0845 -10.0845 -9.9952 -9.9920 -5.4297 -5.4276 -5.4241 -5.4234 -5.1544 -5.1531 -5.0044 -5.0037 -4.8586 -4.8542 -4.7720 -4.7714 -4.5809 -4.5808 -4.2284 -4.2246 -4.2025 -4.2024 -3.7814 -3.7814 -3.7808 -3.7804 -3.3618 -3.3618 2.0521 2.0537 2.0957 2.1012 2.1548 2.1552 2.5043 2.5110 k = 0.4615 0.4615-0.0000 ( 8014 PWs) bands (ev): -10.7416 -10.7416 -10.1189 -10.1145 -10.0837 -10.0836 -9.9944 -9.9898 -5.4289 -5.4259 -5.4231 -5.4219 -5.1530 -5.1511 -5.0074 -5.0063 -4.8559 -4.8492 -4.7744 -4.7734 -4.5801 -4.5800 -4.2296 -4.2238 -4.2027 -4.2026 -3.7818 -3.7817 -3.7811 -3.7806 -3.3652 -3.3651 2.0517 2.0540 2.0925 2.1007 2.1555 2.1561 2.5010 2.5113 k = 0.4487 0.4487-0.0000 ( 8000 PWs) bands (ev): -10.7459 -10.7459 -10.1182 -10.1125 -10.0825 -10.0822 -9.9930 -9.9871 -5.4275 -5.4238 -5.4215 -5.4198 -5.1510 -5.1484 -5.0114 -5.0099 -4.8516 -4.8427 -4.7776 -4.7763 -4.5789 -4.5788 -4.2310 -4.2231 -4.2030 -4.2028 -3.7824 -3.7823 -3.7815 -3.7808 -3.3698 -3.3698 2.0507 2.0540 2.0885 2.0995 2.1570 2.1578 2.4969 2.5109 k = 0.4359 0.4359-0.0000 ( 8002 PWs) bands (ev): -10.7513 -10.7513 -10.1172 -10.1101 -10.0809 -10.0804 -9.9912 -9.9840 -5.4257 -5.4214 -5.4195 -5.4170 -5.1482 -5.1451 -5.0164 -5.0146 -4.8459 -4.8349 -4.7816 -4.7801 -4.5774 -4.5773 -4.2326 -4.2225 -4.2034 -4.2030 -3.7831 -3.7830 -3.7819 -3.7811 -3.3757 -3.3757 2.0490 2.0531 2.0839 2.0975 2.1596 2.1606 2.4918 2.5096 k = 0.4231 0.4231-0.0000 ( 8014 PWs) bands (ev): -10.7579 -10.7579 -10.1156 -10.1073 -10.0789 -10.0782 -9.9888 -9.9806 -5.4234 -5.4188 -5.4171 -5.4137 -5.1449 -5.1412 -5.0224 -5.0203 -4.8389 -4.8258 -4.7863 -4.7846 -4.5755 -4.5753 -4.2344 -4.2220 -4.2040 -4.2031 -3.7840 -3.7839 -3.7823 -3.7815 -3.3829 -3.3828 2.0461 2.0511 2.0787 2.0947 2.1637 2.1647 2.4858 2.5071 k = 0.4103 0.4103-0.0000 ( 8016 PWs) bands (ev): -10.7656 -10.7656 -10.1136 -10.1042 -10.0765 -10.0755 -9.9861 -9.9770 -5.4206 -5.4158 -5.4142 -5.4099 -5.1408 -5.1368 -5.0294 -5.0269 -4.8308 -4.8155 -4.7917 -4.7898 -4.5732 -4.5729 -4.2364 -4.2215 -4.2046 -4.2030 -3.7850 -3.7850 -3.7827 -3.7819 -3.3912 -3.3911 2.0419 2.0477 2.0728 2.0909 2.1695 2.1706 2.4791 2.5033 k = 0.3974 0.3974-0.0000 ( 8014 PWs) bands (ev): -10.7742 -10.7742 -10.1111 -10.1008 -10.0736 -10.0723 -9.9831 -9.9732 -5.4174 -5.4126 -5.4109 -5.4055 -5.1363 -5.1318 -5.0372 -5.0344 -4.8221 -4.8046 -4.7972 -4.7955 -4.5703 -4.5699 -4.2385 -4.2213 -4.2051 -4.2029 -3.7862 -3.7862 -3.7833 -3.7824 -3.4006 -3.4006 2.0364 2.0427 2.0665 2.0863 2.1770 2.1781 2.4717 2.4982 k = 0.3846 0.3846-0.0000 ( 8018 PWs) bands (ev): -10.7837 -10.7837 -10.1082 -10.0970 -10.0703 -10.0687 -9.9798 -9.9694 -5.4138 -5.4091 -5.4072 -5.4008 -5.1311 -5.1264 -5.0458 -5.0426 -4.8151 -4.8031 -4.8009 -4.7919 -4.5669 -4.5663 -4.2407 -4.2211 -4.2056 -4.2027 -3.7874 -3.7874 -3.7838 -3.7830 -3.4112 -3.4111 2.0295 2.0363 2.0596 2.0808 2.1861 2.1874 2.4637 2.4919 k = 0.3718 0.3718-0.0000 ( 8012 PWs) bands (ev): -10.7940 -10.7940 -10.1047 -10.0928 -10.0665 -10.0646 -9.9765 -9.9656 -5.4100 -5.4053 -5.4031 -5.3956 -5.1255 -5.1206 -5.0551 -5.0514 -4.8166 -4.8101 -4.7960 -4.7798 -4.5628 -4.5619 -4.2430 -4.2212 -4.2059 -4.2023 -3.7887 -3.7887 -3.7844 -3.7836 -3.4227 -3.4226 2.0215 2.0284 2.0523 2.0744 2.1968 2.1981 2.4555 2.4848 k = 0.3590 0.3590-0.0000 ( 8020 PWs) bands (ev): -10.8050 -10.8050 -10.1007 -10.0883 -10.0622 -10.0601 -9.9730 -9.9618 -5.4060 -5.4014 -5.3986 -5.3901 -5.1197 -5.1146 -5.0647 -5.0606 -4.8233 -4.8178 -4.7860 -4.7675 -4.5578 -4.5566 -4.2453 -4.2216 -4.2060 -4.2018 -3.7901 -3.7901 -3.7850 -3.7843 -3.4352 -3.4351 2.0123 2.0193 2.0445 2.0671 2.2088 2.2101 2.4471 2.4770 k = 0.3462 0.3462-0.0000 ( 8028 PWs) bands (ev): -10.8167 -10.8167 -10.0963 -10.0835 -10.0575 -10.0552 -9.9696 -9.9581 -5.4019 -5.3973 -5.3937 -5.3844 -5.1138 -5.1088 -5.0744 -5.0697 -4.8314 -4.8260 -4.7752 -4.7556 -4.5519 -4.5500 -4.2475 -4.2221 -4.2058 -4.2012 -3.7915 -3.7914 -3.7857 -3.7851 -3.4485 -3.4484 2.0023 2.0092 2.0363 2.0591 2.2217 2.2232 2.4388 2.4688 k = 0.3333 0.3333-0.0000 ( 8032 PWs) bands (ev): -10.8289 -10.8288 -10.0914 -10.0784 -10.0524 -10.0500 -9.9661 -9.9546 -5.3978 -5.3932 -5.3884 -5.3784 -5.1090 -5.1043 -5.0829 -5.0775 -4.8401 -4.8345 -4.7646 -4.7445 -4.5447 -4.5420 -4.2495 -4.2227 -4.2054 -4.2005 -3.7929 -3.7928 -3.7865 -3.7859 -3.4627 -3.4626 1.9915 1.9982 2.0277 2.0503 2.2355 2.2371 2.4307 2.4605 k = 0.3205 0.3205-0.0000 ( 8036 PWs) bands (ev): -10.8416 -10.8415 -10.0861 -10.0729 -10.0469 -10.0444 -9.9628 -9.9513 -5.3937 -5.3890 -5.3829 -5.3722 -5.1088 -5.1044 -5.0867 -5.0806 -4.8490 -4.8433 -4.7548 -4.7349 -4.5361 -4.5322 -4.2513 -4.2233 -4.2047 -4.1997 -3.7943 -3.7942 -3.7873 -3.7868 -3.4775 -3.4774 1.9800 1.9866 2.0187 2.0408 2.2498 2.2516 2.4232 2.4522 k = 0.3077 0.3077-0.0000 ( 8024 PWs) bands (ev): -10.8545 -10.8544 -10.0803 -10.0672 -10.0411 -10.0384 -9.9595 -9.9481 -5.3897 -5.3849 -5.3772 -5.3660 -5.1155 -5.1107 -5.0834 -5.0773 -4.8582 -4.8523 -4.7464 -4.7270 -4.5259 -4.5205 -4.2528 -4.2238 -4.2039 -4.1988 -3.7956 -3.7955 -3.7881 -3.7878 -3.4930 -3.4929 1.9681 1.9744 2.0093 2.0305 2.2645 2.2664 2.4163 2.4443 k = 0.2949 0.2949-0.0000 ( 8024 PWs) bands (ev): -10.8677 -10.8676 -10.0742 -10.0612 -10.0349 -10.0323 -9.9564 -9.9452 -5.3858 -5.3809 -5.3714 -5.3597 -5.1251 -5.1198 -5.0769 -5.0709 -4.8674 -4.8612 -4.7396 -4.7212 -4.5138 -4.5068 -4.2538 -4.2240 -4.2029 -4.1978 -3.7969 -3.7968 -3.7889 -3.7887 -3.5090 -3.5089 1.9559 1.9619 1.9994 2.0195 2.2792 2.2813 2.4103 2.4368 k = 0.2821 0.2821-0.0000 ( 8022 PWs) bands (ev): -10.8811 -10.8810 -10.0679 -10.0551 -10.0285 -10.0259 -9.9535 -9.9425 -5.3821 -5.3771 -5.3656 -5.3536 -5.1353 -5.1295 -5.0692 -5.0634 -4.8765 -4.8701 -4.7349 -4.7178 -4.4999 -4.4911 -4.2543 -4.2240 -4.2018 -4.1967 -3.7982 -3.7980 -3.7898 -3.7897 -3.5255 -3.5254 1.9434 1.9491 1.9890 2.0078 2.2939 2.2962 2.4054 2.4300 k = 0.2692 0.2692-0.0000 ( 8024 PWs) bands (ev): -10.8945 -10.8944 -10.0612 -10.0488 -10.0219 -10.0193 -9.9507 -9.9400 -5.3787 -5.3736 -5.3601 -5.3477 -5.1453 -5.1390 -5.0610 -5.0555 -4.8854 -4.8789 -4.7323 -4.7168 -4.4842 -4.4735 -4.2543 -4.2236 -4.2006 -4.1954 -3.7993 -3.7992 -3.7908 -3.7908 -3.5424 -3.5422 1.9308 1.9362 1.9782 1.9954 2.3082 2.3109 2.4016 2.4242 k = 0.2564 0.2564-0.0000 ( 8012 PWs) bands (ev): -10.9079 -10.9078 -10.0544 -10.0424 -10.0151 -10.0126 -9.9480 -9.9377 -5.3757 -5.3704 -5.3548 -5.3422 -5.1547 -5.1480 -5.0527 -5.0473 -4.8940 -4.8873 -4.7319 -4.7181 -4.4668 -4.4544 -4.2536 -4.2228 -4.1992 -4.1941 -3.8004 -3.8003 -3.7918 -3.7917 -3.5595 -3.5593 1.9181 1.9232 1.9669 1.9824 2.3221 2.3251 2.3992 2.4195 k = 0.2436 0.2436-0.0000 ( 8026 PWs) bands (ev): -10.9211 -10.9211 -10.0474 -10.0359 -10.0082 -10.0058 -9.9455 -9.9357 -5.3731 -5.3676 -5.3501 -5.3374 -5.1630 -5.1559 -5.0443 -5.0391 -4.9021 -4.8953 -4.7337 -4.7215 -4.4482 -4.4341 -4.2523 -4.2214 -4.1977 -4.1926 -3.8013 -3.8012 -3.7929 -3.7927 -3.5768 -3.5766 1.9056 1.9103 1.9551 1.9688 2.3353 2.3387 2.3984 2.4160 k = 0.2308 0.2308-0.0000 ( 8038 PWs) bands (ev): -10.9342 -10.9341 -10.0404 -10.0295 -10.0012 -9.9990 -9.9432 -9.9339 -5.3709 -5.3654 -5.3462 -5.3335 -5.1700 -5.1627 -5.0358 -5.0310 -4.9098 -4.9029 -4.7376 -4.7270 -4.4284 -4.4129 -4.2504 -4.2196 -4.1960 -4.1910 -3.8022 -3.8021 -3.7940 -3.7937 -3.5942 -3.5941 1.8932 1.8976 1.9429 1.9547 2.3475 2.3516 2.3991 2.4139 k = 0.2179 0.2179-0.0000 ( 8033 PWs) bands (ev): -10.9470 -10.9469 -10.0333 -10.0231 -9.9942 -9.9922 -9.9410 -9.9323 -5.3692 -5.3637 -5.3433 -5.3308 -5.1751 -5.1677 -5.0275 -5.0229 -4.9168 -4.9099 -4.7434 -4.7342 -4.4080 -4.3912 -4.2478 -4.2173 -4.1942 -4.1893 -3.8029 -3.8028 -3.7951 -3.7948 -3.6116 -3.6115 1.8811 1.8851 1.9302 1.9403 2.3586 2.3634 2.4015 2.4135 k = 0.2051 0.2051-0.0000 ( 8027 PWs) bands (ev): -10.9594 -10.9594 -10.0263 -10.0168 -9.9872 -9.9854 -9.9390 -9.9309 -5.3680 -5.3625 -5.3416 -5.3295 -5.1781 -5.1709 -5.0193 -5.0149 -4.9231 -4.9162 -4.7509 -4.7430 -4.3871 -4.3693 -4.2446 -4.2144 -4.1922 -4.1874 -3.8035 -3.8035 -3.7962 -3.7958 -3.6290 -3.6288 1.8692 1.8730 1.9172 1.9255 2.3685 2.3741 2.4057 2.4147 k = 0.1923 0.1923-0.0000 ( 8021 PWs) bands (ev): -10.9714 -10.9714 -10.0194 -10.0108 -9.9803 -9.9786 -9.9371 -9.9297 -5.3674 -5.3619 -5.3412 -5.3298 -5.1788 -5.1721 -5.0113 -5.0072 -4.9286 -4.9218 -4.7599 -4.7532 -4.3662 -4.3476 -4.2408 -4.2111 -4.1901 -4.1853 -3.8041 -3.8040 -3.7972 -3.7968 -3.6461 -3.6459 1.8578 1.8612 1.9039 1.9106 2.3773 2.3835 2.4112 2.4176 k = 0.1795 0.1795-0.0000 ( 8047 PWs) bands (ev): -10.9830 -10.9830 -10.0127 -10.0049 -9.9735 -9.9721 -9.9352 -9.9286 -5.3673 -5.3620 -5.3422 -5.3316 -5.1772 -5.1711 -5.0036 -4.9998 -4.9334 -4.9268 -4.7704 -4.7647 -4.3455 -4.3263 -4.2365 -4.2075 -4.1877 -4.1831 -3.8045 -3.8045 -3.7983 -3.7979 -3.6630 -3.6628 1.8469 1.8500 1.8904 1.8957 2.3853 2.3917 2.4177 2.4221 k = 0.1667 0.1667-0.0000 ( 8055 PWs) bands (ev): -10.9940 -10.9940 -10.0062 -9.9994 -9.9669 -9.9657 -9.9335 -9.9276 -5.3678 -5.3625 -5.3443 -5.3348 -5.1733 -5.1679 -4.9963 -4.9928 -4.9374 -4.9310 -4.7820 -4.7773 -4.3253 -4.3058 -4.2316 -4.2035 -4.1851 -4.1807 -3.8049 -3.8048 -3.7993 -3.7989 -3.6795 -3.6793 1.8364 1.8392 1.8769 1.8809 2.3929 2.3989 2.4246 2.4276 k = 0.1538 0.1538-0.0000 ( 8051 PWs) bands (ev): -11.0044 -11.0044 -10.0001 -9.9941 -9.9606 -9.9596 -9.9318 -9.9267 -5.3686 -5.3636 -5.3475 -5.3391 -5.1674 -5.1629 -4.9893 -4.9861 -4.9406 -4.9345 -4.7947 -4.7908 -4.3058 -4.2864 -4.2263 -4.1993 -4.1823 -4.1781 -3.8051 -3.8051 -3.8002 -3.7999 -3.6954 -3.6953 1.8266 1.8291 1.8636 1.8664 2.4003 2.4056 2.4314 2.4335 k = 0.1410 0.1410-0.0000 ( 8049 PWs) bands (ev): -11.0142 -11.0141 -9.9943 -9.9893 -9.9545 -9.9537 -9.9302 -9.9258 -5.3699 -5.3652 -5.3514 -5.3440 -5.1599 -5.1561 -4.9827 -4.9798 -4.9432 -4.9373 -4.8083 -4.8050 -4.2874 -4.2685 -4.2204 -4.1949 -4.1793 -4.1754 -3.8053 -3.8053 -3.8011 -3.8008 -3.7108 -3.7106 1.8174 1.8196 1.8505 1.8524 2.4077 2.4121 2.4377 2.4394 k = 0.1282 0.1282-0.0000 ( 8053 PWs) bands (ev): -11.0232 -11.0232 -9.9889 -9.9848 -9.9488 -9.9482 -9.9286 -9.9250 -5.3715 -5.3671 -5.3558 -5.3494 -5.1509 -5.1479 -4.9766 -4.9740 -4.9450 -4.9395 -4.8225 -4.8198 -4.2703 -4.2524 -4.2137 -4.1903 -4.1760 -4.1726 -3.8054 -3.8054 -3.8018 -3.8016 -3.7254 -3.7253 1.8088 1.8108 1.8378 1.8389 2.4150 2.4185 2.4434 2.4447 k = 0.1154 0.1154-0.0000 ( 8061 PWs) bands (ev): -11.0316 -11.0315 -9.9840 -9.9808 -9.9435 -9.9430 -9.9271 -9.9243 -5.3733 -5.3693 -5.3604 -5.3549 -5.1409 -5.1385 -4.9710 -4.9687 -4.9463 -4.9412 -4.8373 -4.8350 -4.2548 -4.2387 -4.2061 -4.1857 -4.1726 -4.1697 -3.8055 -3.8055 -3.8026 -3.8024 -3.7392 -3.7391 1.8010 1.8027 1.8257 1.8263 2.4221 2.4248 2.4482 2.4494 k = 0.1026 0.1026-0.0000 ( 8057 PWs) bands (ev): -11.0391 -11.0391 -9.9797 -9.9772 -9.9386 -9.9383 -9.9256 -9.9235 -5.3753 -5.3716 -5.3649 -5.3602 -5.1300 -5.1282 -4.9658 -4.9639 -4.9470 -4.9424 -4.8524 -4.8505 -4.2409 -4.2277 -4.1975 -4.1809 -4.1691 -4.1667 -3.8055 -3.8055 -3.8032 -3.8031 -3.7520 -3.7519 1.7939 1.7954 1.8144 1.8145 2.4290 2.4310 2.4521 2.4531 k = 0.0897 0.0897-0.0000 ( 8049 PWs) bands (ev): -11.0459 -11.0459 -9.9758 -9.9741 -9.9342 -9.9340 -9.9242 -9.9227 -5.3773 -5.3740 -5.3692 -5.3653 -5.1184 -5.1171 -4.9612 -4.9596 -4.9474 -4.9432 -4.8677 -4.8661 -4.2290 -4.2192 -4.1883 -4.1760 -4.1656 -4.1638 -3.8056 -3.8055 -3.8037 -3.8037 -3.7638 -3.7636 1.7876 1.7889 1.8038 1.8040 2.4355 2.4369 2.4549 2.4558 k = 0.0769 0.0769-0.0000 ( 8063 PWs) bands (ev): -11.0518 -11.0518 -9.9726 -9.9714 -9.9303 -9.9302 -9.9230 -9.9220 -5.3792 -5.3764 -5.3732 -5.3700 -5.1065 -5.1056 -4.9572 -4.9559 -4.9474 -4.9437 -4.8829 -4.8816 -4.2191 -4.2127 -4.1792 -4.1711 -4.1622 -4.1609 -3.8056 -3.8055 -3.8041 -3.8041 -3.7743 -3.7742 1.7820 1.7831 1.7942 1.7946 2.4414 2.4424 2.4569 2.4576 k = 0.0641 0.0641-0.0000 ( 8075 PWs) bands (ev): -11.0568 -11.0568 -9.9699 -9.9692 -9.9269 -9.9269 -9.9219 -9.9213 -5.3810 -5.3786 -5.3768 -5.3742 -5.0944 -5.0938 -4.9538 -4.9528 -4.9472 -4.9440 -4.8978 -4.8967 -4.2113 -4.2076 -4.1709 -4.1661 -4.1591 -4.1583 -3.8056 -3.8055 -3.8045 -3.8044 -3.7835 -3.7834 1.7773 1.7782 1.7860 1.7865 2.4466 2.4472 2.4580 2.4587 k = 0.0513 0.0513-0.0000 ( 8067 PWs) bands (ev): -11.0610 -11.0610 -9.9678 -9.9674 -9.9242 -9.9241 -9.9209 -9.9206 -5.3825 -5.3806 -5.3797 -5.3777 -5.0826 -5.0822 -4.9509 -4.9503 -4.9469 -4.9442 -4.9119 -4.9111 -4.2054 -4.2035 -4.1638 -4.1614 -4.1564 -4.1559 -3.8056 -3.8055 -3.8048 -3.8047 -3.7912 -3.7911 1.7735 1.7742 1.7791 1.7796 2.4510 2.4513 2.4586 2.4591 k = 0.0385 0.0385-0.0000 ( 8095 PWs) bands (ev): -11.0643 -11.0643 -9.9662 -9.9660 -9.9220 -9.9220 -9.9201 -9.9200 -5.3837 -5.3822 -5.3820 -5.3806 -5.0716 -5.0714 -4.9487 -4.9484 -4.9465 -4.9443 -4.9248 -4.9241 -4.2012 -4.2004 -4.1583 -4.1573 -4.1542 -4.1540 -3.8056 -3.8056 -3.8049 -3.8048 -3.7973 -3.7972 1.7705 1.7710 1.7737 1.7741 2.4544 2.4546 2.4588 2.4592 k = 0.0256 0.0256-0.0000 ( 8089 PWs) bands (ev): -11.0666 -11.0666 -9.9650 -9.9650 -9.9204 -9.9204 -9.9196 -9.9195 -5.3845 -5.3837 -5.3835 -5.3827 -5.0621 -5.0621 -4.9471 -4.9471 -4.9460 -4.9443 -4.9354 -4.9349 -4.1984 -4.1981 -4.1543 -4.1541 -4.1526 -4.1525 -3.8056 -3.8056 -3.8050 -3.8049 -3.8017 -3.8016 1.7684 1.7687 1.7698 1.7701 2.4569 2.4570 2.4589 2.4592 k = 0.0128 0.0128-0.0000 ( 8093 PWs) bands (ev): -11.0680 -11.0680 -9.9644 -9.9644 -9.9195 -9.9195 -9.9193 -9.9193 -5.3849 -5.3846 -5.3844 -5.3841 -5.0555 -5.0555 -4.9466 -4.9466 -4.9453 -4.9444 -4.9426 -4.9423 -4.1968 -4.1968 -4.1520 -4.1520 -4.1516 -4.1515 -3.8058 -3.8058 -3.8050 -3.8050 -3.8043 -3.8043 1.7671 1.7673 1.7675 1.7677 2.4584 2.4585 2.4589 2.4590 k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -11.0685 -11.0685 -9.9642 -9.9642 -9.9192 -9.9192 -9.9192 -9.9192 -5.3848 -5.3848 -5.3848 -5.3848 -5.0532 -5.0532 -4.9469 -4.9469 -4.9447 -4.9447 -4.9447 -4.9447 -4.1963 -4.1963 -4.1512 -4.1512 -4.1512 -4.1512 -3.8060 -3.8060 -3.8051 -3.8051 -3.8051 -3.8051 1.7668 1.7668 1.7668 1.7668 2.4589 2.4589 2.4589 2.4589 k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -11.0685 -11.0685 -9.9642 -9.9642 -9.9192 -9.9192 -9.9192 -9.9192 -5.3848 -5.3848 -5.3848 -5.3848 -5.0532 -5.0532 -4.9469 -4.9469 -4.9447 -4.9447 -4.9447 -4.9447 -4.1963 -4.1963 -4.1512 -4.1512 -4.1512 -4.1512 -3.8060 -3.8060 -3.8051 -3.8051 -3.8051 -3.8051 1.7668 1.7668 1.7668 1.7668 2.4589 2.4589 2.4589 2.4589 k = 0.0106 0.0106 0.0106 ( 8091 PWs) bands (ev): -11.0680 -11.0680 -9.9644 -9.9644 -9.9194 -9.9194 -9.9194 -9.9193 -5.3849 -5.3845 -5.3845 -5.3841 -5.0556 -5.0556 -4.9466 -4.9466 -4.9453 -4.9443 -4.9424 -4.9424 -4.1968 -4.1968 -4.1520 -4.1520 -4.1516 -4.1515 -3.8056 -3.8056 -3.8047 -3.8047 -3.8047 -3.8047 1.7673 1.7674 1.7674 1.7676 2.4584 2.4584 2.4589 2.4591 k = 0.0213 0.0213 0.0213 ( 8091 PWs) bands (ev): -11.0665 -11.0665 -9.9650 -9.9650 -9.9201 -9.9201 -9.9200 -9.9199 -5.3844 -5.3836 -5.3836 -5.3827 -5.0624 -5.0624 -4.9468 -4.9468 -4.9461 -4.9442 -4.9352 -4.9352 -4.1983 -4.1983 -4.1544 -4.1544 -4.1525 -4.1525 -3.8047 -3.8047 -3.8038 -3.8038 -3.8037 -3.8036 1.7690 1.7694 1.7694 1.7696 2.4567 2.4567 2.4590 2.4593 k = 0.0319 0.0319 0.0319 ( 8082 PWs) bands (ev): -11.0641 -11.0641 -9.9661 -9.9661 -9.9213 -9.9213 -9.9210 -9.9209 -5.3832 -5.3820 -5.3820 -5.3808 -5.0722 -5.0722 -4.9474 -4.9474 -4.9471 -4.9443 -4.9245 -4.9245 -4.2010 -4.2010 -4.1581 -4.1581 -4.1540 -4.1540 -3.8031 -3.8031 -3.8023 -3.8023 -3.8021 -3.8019 1.7720 1.7726 1.7726 1.7729 2.4538 2.4538 2.4593 2.4598 k = 0.0426 0.0426 0.0426 ( 8076 PWs) bands (ev): -11.0607 -11.0607 -9.9676 -9.9676 -9.9229 -9.9229 -9.9223 -9.9223 -5.3816 -5.3800 -5.3800 -5.3783 -5.0837 -5.0837 -4.9483 -4.9483 -4.9483 -4.9446 -4.9117 -4.9117 -4.2049 -4.2049 -4.1631 -4.1631 -4.1562 -4.1561 -3.8010 -3.8010 -3.8001 -3.8001 -3.7997 -3.7995 1.7763 1.7771 1.7771 1.7773 2.4497 2.4497 2.4596 2.4603 k = 0.0532 0.0532 0.0532 ( 8076 PWs) bands (ev): -11.0564 -11.0564 -9.9695 -9.9695 -9.9250 -9.9250 -9.9241 -9.9241 -5.3794 -5.3774 -5.3774 -5.3754 -5.0962 -5.0962 -4.9496 -4.9493 -4.9493 -4.9451 -4.8977 -4.8977 -4.2104 -4.2104 -4.1689 -4.1689 -4.1589 -4.1588 -3.7982 -3.7982 -3.7973 -3.7973 -3.7968 -3.7965 1.7817 1.7828 1.7828 1.7830 2.4443 2.4443 2.4601 2.4609 k = 0.0638 0.0638 0.0638 ( 8067 PWs) bands (ev): -11.0512 -11.0512 -9.9718 -9.9718 -9.9275 -9.9275 -9.9263 -9.9262 -5.3768 -5.3744 -5.3744 -5.3720 -5.1092 -5.1092 -4.9510 -4.9504 -4.9504 -4.9455 -4.8830 -4.8830 -4.2175 -4.2175 -4.1752 -4.1752 -4.1621 -4.1620 -3.7950 -3.7950 -3.7939 -3.7939 -3.7932 -3.7929 1.7883 1.7896 1.7896 1.7898 2.4375 2.4375 2.4606 2.4616 k = 0.0745 0.0745 0.0745 ( 8052 PWs) bands (ev): -11.0451 -11.0451 -9.9744 -9.9744 -9.9304 -9.9304 -9.9288 -9.9287 -5.3738 -5.3711 -5.3711 -5.3682 -5.1223 -5.1223 -4.9524 -4.9516 -4.9516 -4.9460 -4.8681 -4.8681 -4.2266 -4.2266 -4.1817 -4.1817 -4.1659 -4.1657 -3.7912 -3.7912 -3.7899 -3.7899 -3.7890 -3.7887 1.7959 1.7976 1.7976 1.7976 2.4296 2.4296 2.4612 2.4624 k = 0.0851 0.0851 0.0851 ( 8064 PWs) bands (ev): -11.0381 -11.0381 -9.9775 -9.9775 -9.9338 -9.9338 -9.9316 -9.9315 -5.3706 -5.3675 -5.3675 -5.3642 -5.1355 -5.1355 -4.9537 -4.9527 -4.9527 -4.9465 -4.8533 -4.8533 -4.2376 -4.2376 -4.1880 -4.1880 -4.1701 -4.1699 -3.7869 -3.7869 -3.7853 -3.7853 -3.7842 -3.7839 1.8046 1.8065 1.8066 1.8066 2.4207 2.4207 2.4618 2.4632 k = 0.0957 0.0957 0.0957 ( 8052 PWs) bands (ev): -11.0302 -11.0302 -9.9809 -9.9809 -9.9374 -9.9374 -9.9348 -9.9347 -5.3672 -5.3639 -5.3639 -5.3601 -5.1486 -5.1486 -4.9548 -4.9536 -4.9536 -4.9467 -4.8388 -4.8388 -4.2503 -4.2503 -4.1942 -4.1942 -4.1747 -4.1745 -3.7821 -3.7821 -3.7801 -3.7801 -3.7789 -3.7785 1.8143 1.8163 1.8166 1.8166 2.4109 2.4109 2.4625 2.4640 k = 0.1064 0.1064 0.1064 ( 8055 PWs) bands (ev): -11.0215 -11.0215 -9.9846 -9.9846 -9.9415 -9.9415 -9.9383 -9.9382 -5.3639 -5.3603 -5.3603 -5.3560 -5.1616 -5.1616 -4.9556 -4.9543 -4.9543 -4.9467 -4.8249 -4.8249 -4.2645 -4.2645 -4.2002 -4.2002 -4.1796 -4.1795 -3.7768 -3.7768 -3.7744 -3.7744 -3.7730 -3.7726 1.8248 1.8269 1.8275 1.8275 2.4005 2.4005 2.4630 2.4648 k = 0.1170 0.1170 0.1170 ( 8043 PWs) bands (ev): -11.0119 -11.0119 -9.9886 -9.9886 -9.9458 -9.9458 -9.9421 -9.9420 -5.3606 -5.3568 -5.3568 -5.3521 -5.1744 -5.1744 -4.9560 -4.9545 -4.9545 -4.9463 -4.8120 -4.8120 -4.2798 -4.2798 -4.2060 -4.2060 -4.1849 -4.1847 -3.7709 -3.7709 -3.7681 -3.7681 -3.7666 -3.7661 1.8362 1.8383 1.8392 1.8392 2.3898 2.3898 2.4636 2.4655 k = 0.1277 0.1277 0.1277 ( 8043 PWs) bands (ev): -11.0017 -11.0017 -9.9930 -9.9930 -9.9504 -9.9504 -9.9461 -9.9460 -5.3577 -5.3537 -5.3537 -5.3485 -5.1870 -5.1870 -4.9558 -4.9542 -4.9542 -4.9454 -4.8002 -4.8002 -4.2956 -4.2956 -4.2119 -4.2119 -4.1904 -4.1903 -3.7647 -3.7647 -3.7614 -3.7614 -3.7597 -3.7592 1.8483 1.8504 1.8516 1.8516 2.3788 2.3788 2.4640 2.4662 k = 0.1383 0.1383 0.1383 ( 8028 PWs) bands (ev): -10.9907 -10.9907 -9.9976 -9.9976 -9.9553 -9.9553 -9.9504 -9.9503 -5.3551 -5.3511 -5.3511 -5.3454 -5.1994 -5.1994 -4.9548 -4.9532 -4.9532 -4.9438 -4.7898 -4.7898 -4.3117 -4.3117 -4.2176 -4.2176 -4.1961 -4.1960 -3.7580 -3.7580 -3.7543 -3.7543 -3.7524 -3.7519 1.8611 1.8631 1.8647 1.8647 2.3680 2.3680 2.4643 2.4667 k = 0.1489 0.1489 0.1489 ( 8040 PWs) bands (ev): -10.9790 -10.9790 -10.0024 -10.0024 -9.9604 -9.9604 -9.9550 -9.9549 -5.3531 -5.3492 -5.3492 -5.3429 -5.2116 -5.2116 -4.9531 -4.9514 -4.9514 -4.9416 -4.7814 -4.7814 -4.3274 -4.3274 -4.2234 -4.2234 -4.2020 -4.2018 -3.7509 -3.7509 -3.7467 -3.7467 -3.7447 -3.7442 1.8744 1.8763 1.8783 1.8783 2.3573 2.3573 2.4644 2.4672 k = 0.1596 0.1596 0.1596 ( 8034 PWs) bands (ev): -10.9667 -10.9667 -10.0074 -10.0074 -9.9657 -9.9657 -9.9597 -9.9596 -5.3518 -5.3480 -5.3480 -5.3412 -5.2236 -5.2236 -4.9504 -4.9487 -4.9487 -4.9385 -4.7751 -4.7751 -4.3424 -4.3424 -4.2291 -4.2291 -4.2079 -4.2077 -3.7435 -3.7435 -3.7388 -3.7388 -3.7367 -3.7361 1.8882 1.8900 1.8923 1.8923 2.3471 2.3471 2.4643 2.4674 k = 0.1702 0.1702 0.1702 ( 8033 PWs) bands (ev): -10.9538 -10.9538 -10.0126 -10.0126 -9.9712 -9.9712 -9.9647 -9.9646 -5.3512 -5.3477 -5.3477 -5.3404 -5.2355 -5.2355 -4.9467 -4.9449 -4.9449 -4.9344 -4.7715 -4.7715 -4.3561 -4.3561 -4.2347 -4.2347 -4.2138 -4.2137 -3.7357 -3.7357 -3.7305 -3.7305 -3.7283 -3.7278 1.9023 1.9039 1.9067 1.9067 2.3375 2.3375 2.4640 2.4675 k = 0.1809 0.1809 0.1809 ( 8036 PWs) bands (ev): -10.9404 -10.9404 -10.0180 -10.0180 -9.9768 -9.9768 -9.9698 -9.9697 -5.3515 -5.3484 -5.3484 -5.3406 -5.2473 -5.2473 -4.9418 -4.9401 -4.9401 -4.9294 -4.7708 -4.7708 -4.3680 -4.3680 -4.2402 -4.2402 -4.2197 -4.2196 -3.7276 -3.7276 -3.7220 -3.7220 -3.7197 -3.7192 1.9168 1.9181 1.9214 1.9214 2.3286 2.3286 2.4635 2.4673 k = 0.1915 0.1915 0.1915 ( 8042 PWs) bands (ev): -10.9265 -10.9265 -10.0235 -10.0235 -9.9824 -9.9824 -9.9750 -9.9749 -5.3528 -5.3502 -5.3502 -5.3418 -5.2589 -5.2589 -4.9358 -4.9341 -4.9341 -4.9234 -4.7733 -4.7733 -4.3778 -4.3778 -4.2456 -4.2456 -4.2255 -4.2254 -3.7192 -3.7192 -3.7132 -3.7132 -3.7108 -3.7103 1.9315 1.9324 1.9362 1.9362 2.3205 2.3205 2.4627 2.4669 k = 0.2021 0.2021 0.2021 ( 8036 PWs) bands (ev): -10.9122 -10.9122 -10.0291 -10.0291 -9.9882 -9.9882 -9.9803 -9.9802 -5.3550 -5.3531 -5.3531 -5.3441 -5.2705 -5.2705 -4.9287 -4.9270 -4.9270 -4.9163 -4.7790 -4.7790 -4.3852 -4.3852 -4.2508 -4.2508 -4.2312 -4.2311 -3.7105 -3.7105 -3.7042 -3.7042 -3.7018 -3.7012 1.9463 1.9467 1.9510 1.9510 2.3134 2.3134 2.4616 2.4663 k = 0.2128 0.2128 0.2128 ( 8036 PWs) bands (ev): -10.8975 -10.8975 -10.0347 -10.0347 -9.9939 -9.9939 -9.9858 -9.9856 -5.3581 -5.3571 -5.3571 -5.3475 -5.2820 -5.2820 -4.9205 -4.9189 -4.9189 -4.9082 -4.7881 -4.7881 -4.3902 -4.3902 -4.2559 -4.2559 -4.2367 -4.2367 -3.7016 -3.7016 -3.6950 -3.6950 -3.6926 -3.6921 1.9611 1.9611 1.9659 1.9659 2.3074 2.3074 2.4602 2.4654 k = 0.2234 0.2234 0.2234 ( 8024 PWs) bands (ev): -10.8825 -10.8825 -10.0403 -10.0403 -9.9997 -9.9997 -9.9912 -9.9911 -5.3623 -5.3620 -5.3620 -5.3519 -5.2935 -5.2935 -4.9112 -4.9097 -4.9097 -4.8992 -4.8002 -4.8002 -4.3928 -4.3928 -4.2606 -4.2606 -4.2421 -4.2420 -3.6926 -3.6926 -3.6858 -3.6858 -3.6833 -3.6828 1.9753 1.9759 1.9806 1.9806 2.3024 2.3024 2.4584 2.4642 k = 0.2340 0.2340 0.2340 ( 8027 PWs) bands (ev): -10.8673 -10.8673 -10.0460 -10.0460 -10.0054 -10.0054 -9.9967 -9.9966 -5.3679 -5.3679 -5.3673 -5.3573 -5.3049 -5.3049 -4.9009 -4.8996 -4.8996 -4.8893 -4.8149 -4.8149 -4.3932 -4.3932 -4.2652 -4.2652 -4.2471 -4.2471 -3.6834 -3.6834 -3.6764 -3.6764 -3.6740 -3.6734 1.9893 1.9905 1.9951 1.9951 2.2987 2.2987 2.4564 2.4628 k = 0.2447 0.2447 0.2447 ( 8024 PWs) bands (ev): -10.8520 -10.8520 -10.0516 -10.0516 -10.0111 -10.0111 -10.0022 -10.0021 -5.3747 -5.3747 -5.3731 -5.3635 -5.3164 -5.3164 -4.8898 -4.8888 -4.8888 -4.8787 -4.8318 -4.8318 -4.3918 -4.3918 -4.2695 -4.2695 -4.2519 -4.2519 -3.6741 -3.6741 -3.6671 -3.6671 -3.6647 -3.6641 2.0031 2.0050 2.0093 2.0093 2.2960 2.2960 2.4540 2.4611 k = 0.2553 0.2553 0.2553 ( 8003 PWs) bands (ev): -10.8365 -10.8365 -10.0571 -10.0571 -10.0167 -10.0167 -10.0076 -10.0075 -5.3823 -5.3823 -5.3796 -5.3705 -5.3279 -5.3279 -4.8780 -4.8779 -4.8779 -4.8673 -4.8499 -4.8499 -4.3890 -4.3890 -4.2734 -4.2734 -4.2564 -4.2564 -3.6648 -3.6648 -3.6577 -3.6577 -3.6553 -3.6548 2.0165 2.0192 2.0233 2.0233 2.2946 2.2946 2.4514 2.4591 k = 0.2660 0.2660 0.2660 ( 8006 PWs) bands (ev): -10.8211 -10.8211 -10.0625 -10.0625 -10.0222 -10.0222 -10.0131 -10.0130 -5.3905 -5.3905 -5.3867 -5.3781 -5.3395 -5.3395 -4.8754 -4.8754 -4.8656 -4.8604 -4.8604 -4.8555 -4.3849 -4.3849 -4.2771 -4.2771 -4.2607 -4.2606 -3.6554 -3.6554 -3.6484 -3.6484 -3.6461 -3.6455 2.0296 2.0331 2.0368 2.0368 2.2944 2.2944 2.4485 2.4569 k = 0.2766 0.2766 0.2766 ( 8006 PWs) bands (ev): -10.8057 -10.8057 -10.0678 -10.0678 -10.0276 -10.0276 -10.0184 -10.0183 -5.3992 -5.3992 -5.3944 -5.3863 -5.3510 -5.3510 -4.8939 -4.8939 -4.8528 -4.8503 -4.8503 -4.8432 -4.3801 -4.3801 -4.2805 -4.2805 -4.2646 -4.2645 -3.6461 -3.6461 -3.6392 -3.6392 -3.6369 -3.6364 2.0422 2.0466 2.0498 2.0498 2.2952 2.2952 2.4452 2.4544 k = 0.2872 0.2872 0.2872 ( 8015 PWs) bands (ev): -10.7904 -10.7904 -10.0730 -10.0730 -10.0328 -10.0328 -10.0237 -10.0236 -5.4084 -5.4084 -5.4025 -5.3949 -5.3626 -5.3626 -4.9152 -4.9152 -4.8397 -4.8377 -4.8377 -4.8306 -4.3747 -4.3747 -4.2835 -4.2835 -4.2681 -4.2681 -3.6369 -3.6369 -3.6301 -3.6301 -3.6280 -3.6274 2.0544 2.0597 2.0624 2.0624 2.2972 2.2972 2.4418 2.4517 k = 0.2979 0.2979 0.2979 ( 8015 PWs) bands (ev): -10.7754 -10.7754 -10.0780 -10.0780 -10.0378 -10.0378 -10.0289 -10.0288 -5.4178 -5.4178 -5.4109 -5.4038 -5.3743 -5.3743 -4.9369 -4.9369 -4.8264 -4.8247 -4.8247 -4.8179 -4.3689 -4.3689 -4.2863 -4.2863 -4.2714 -4.2714 -3.6277 -3.6277 -3.6212 -3.6212 -3.6192 -3.6186 2.0661 2.0723 2.0744 2.0744 2.3001 2.3001 2.4381 2.4488 k = 0.3085 0.3085 0.3085 ( 8018 PWs) bands (ev): -10.7606 -10.7606 -10.0828 -10.0828 -10.0426 -10.0426 -10.0339 -10.0338 -5.4275 -5.4275 -5.4195 -5.4129 -5.3859 -5.3859 -4.9586 -4.9586 -4.8131 -4.8115 -4.8115 -4.8051 -4.3630 -4.3630 -4.2886 -4.2886 -4.2743 -4.2743 -3.6188 -3.6188 -3.6125 -3.6125 -3.6106 -3.6100 2.0773 2.0844 2.0859 2.0859 2.3040 2.3040 2.4343 2.4457 k = 0.3191 0.3191 0.3191 ( 8024 PWs) bands (ev): -10.7462 -10.7462 -10.0874 -10.0874 -10.0472 -10.0472 -10.0388 -10.0387 -5.4372 -5.4372 -5.4282 -5.4221 -5.3974 -5.3974 -4.9799 -4.9799 -4.7998 -4.7983 -4.7983 -4.7923 -4.3571 -4.3571 -4.2907 -4.2907 -4.2769 -4.2769 -3.6100 -3.6100 -3.6041 -3.6041 -3.6022 -3.6017 2.0879 2.0959 2.0968 2.0968 2.3087 2.3087 2.4303 2.4425 k = 0.3298 0.3298 0.3298 ( 8018 PWs) bands (ev): -10.7322 -10.7322 -10.0917 -10.0917 -10.0516 -10.0516 -10.0435 -10.0434 -5.4469 -5.4469 -5.4369 -5.4312 -5.4088 -5.4088 -5.0008 -5.0008 -4.7868 -4.7853 -4.7853 -4.7798 -4.3513 -4.3513 -4.2925 -4.2925 -4.2792 -4.2792 -3.6014 -3.6014 -3.5959 -3.5959 -3.5942 -3.5937 2.0979 2.1068 2.1071 2.1071 2.3141 2.3141 2.4262 2.4391 k = 0.3404 0.3404 0.3404 ( 8012 PWs) bands (ev): -10.7187 -10.7187 -10.0959 -10.0959 -10.0557 -10.0557 -10.0480 -10.0479 -5.4565 -5.4565 -5.4455 -5.4403 -5.4201 -5.4201 -5.0209 -5.0209 -4.7740 -4.7726 -4.7726 -4.7675 -4.3456 -4.3456 -4.2939 -4.2939 -4.2812 -4.2812 -3.5932 -3.5932 -3.5881 -3.5881 -3.5865 -3.5860 2.1074 2.1167 2.1167 2.1171 2.3200 2.3200 2.4221 2.4356 k = 0.3511 0.3511 0.3511 ( 8018 PWs) bands (ev): -10.7058 -10.7058 -10.0998 -10.0998 -10.0595 -10.0595 -10.0523 -10.0522 -5.4659 -5.4659 -5.4539 -5.4492 -5.4312 -5.4312 -5.0401 -5.0401 -4.7616 -4.7603 -4.7603 -4.7557 -4.3403 -4.3403 -4.2950 -4.2950 -4.2829 -4.2829 -3.5852 -3.5852 -3.5806 -3.5806 -3.5791 -3.5786 2.1163 2.1257 2.1257 2.1268 2.3265 2.3265 2.4180 2.4321 k = 0.3617 0.3617 0.3617 ( 8024 PWs) bands (ev): -10.6935 -10.6935 -10.1034 -10.1034 -10.0630 -10.0630 -10.0564 -10.0563 -5.4750 -5.4750 -5.4621 -5.4578 -5.4419 -5.4419 -5.0584 -5.0584 -4.7497 -4.7485 -4.7485 -4.7443 -4.3353 -4.3353 -4.2958 -4.2958 -4.2844 -4.2843 -3.5776 -3.5776 -3.5735 -3.5735 -3.5721 -3.5717 2.1247 2.1341 2.1341 2.1357 2.3332 2.3332 2.4140 2.4284 k = 0.3723 0.3723 0.3723 ( 8036 PWs) bands (ev): -10.6819 -10.6819 -10.1068 -10.1068 -10.0663 -10.0663 -10.0602 -10.0601 -5.4838 -5.4838 -5.4700 -5.4660 -5.4523 -5.4523 -5.0756 -5.0756 -4.7384 -4.7372 -4.7372 -4.7334 -4.3307 -4.3307 -4.2963 -4.2963 -4.2856 -4.2855 -3.5704 -3.5704 -3.5668 -3.5668 -3.5655 -3.5651 2.1325 2.1418 2.1418 2.1440 2.3402 2.3402 2.4101 2.4248 k = 0.3830 0.3830 0.3830 ( 8018 PWs) bands (ev): -10.6711 -10.6711 -10.1099 -10.1099 -10.0692 -10.0692 -10.0638 -10.0637 -5.4922 -5.4922 -5.4774 -5.4739 -5.4621 -5.4621 -5.0916 -5.0916 -4.7277 -4.7266 -4.7266 -4.7232 -4.3266 -4.3266 -4.2964 -4.2964 -4.2866 -4.2865 -3.5637 -3.5637 -3.5605 -3.5605 -3.5593 -3.5590 2.1397 2.1488 2.1488 2.1516 2.3471 2.3471 2.4064 2.4212 k = 0.3936 0.3936 0.3936 ( 8006 PWs) bands (ev): -10.6610 -10.6610 -10.1128 -10.1128 -10.0718 -10.0718 -10.0671 -10.0670 -5.5002 -5.5002 -5.4844 -5.4812 -5.4715 -5.4715 -5.1063 -5.1063 -4.7178 -4.7166 -4.7166 -4.7137 -4.3229 -4.3229 -4.2963 -4.2963 -4.2874 -4.2873 -3.5574 -3.5574 -3.5547 -3.5547 -3.5536 -3.5533 2.1464 2.1552 2.1552 2.1584 2.3540 2.3540 2.4029 2.4176 k = 0.4043 0.4043 0.4043 ( 8000 PWs) bands (ev): -10.6518 -10.6518 -10.1154 -10.1154 -10.0742 -10.0742 -10.0702 -10.0701 -5.5076 -5.5076 -5.4909 -5.4881 -5.4802 -5.4802 -5.1198 -5.1198 -4.7086 -4.7075 -4.7075 -4.7049 -4.3198 -4.3198 -4.2958 -4.2958 -4.2880 -4.2879 -3.5516 -3.5516 -3.5493 -3.5493 -3.5484 -3.5481 2.1526 2.1609 2.1609 2.1644 2.3606 2.3606 2.3998 2.4140 k = 0.4149 0.4149 0.4149 ( 8018 PWs) bands (ev): -10.6435 -10.6435 -10.1177 -10.1177 -10.0763 -10.0763 -10.0729 -10.0729 -5.5144 -5.5144 -5.4968 -5.4944 -5.4882 -5.4882 -5.1320 -5.1320 -4.7002 -4.6992 -4.6992 -4.6970 -4.3173 -4.3173 -4.2952 -4.2952 -4.2884 -4.2883 -3.5463 -3.5463 -3.5445 -3.5445 -3.5437 -3.5434 2.1582 2.1660 2.1660 2.1697 2.3668 2.3668 2.3969 2.4106 k = 0.4255 0.4255 0.4255 ( 8027 PWs) bands (ev): -10.6360 -10.6360 -10.1198 -10.1198 -10.0781 -10.0781 -10.0754 -10.0753 -5.5206 -5.5206 -5.5022 -5.5000 -5.4954 -5.4954 -5.1427 -5.1427 -4.6927 -4.6918 -4.6918 -4.6899 -4.3152 -4.3152 -4.2943 -4.2943 -4.2888 -4.2887 -3.5416 -3.5416 -3.5402 -3.5402 -3.5395 -3.5392 2.1634 2.1705 2.1705 2.1742 2.3724 2.3724 2.3945 2.4073 k = 0.4362 0.4362 0.4362 ( 8024 PWs) bands (ev): -10.6295 -10.6295 -10.1216 -10.1216 -10.0795 -10.0795 -10.0775 -10.0775 -5.5261 -5.5261 -5.5068 -5.5050 -5.5017 -5.5017 -5.1521 -5.1521 -4.6861 -4.6852 -4.6852 -4.6837 -4.3136 -4.3136 -4.2933 -4.2933 -4.2890 -4.2889 -3.5375 -3.5375 -3.5363 -3.5363 -3.5358 -3.5355 2.1680 2.1743 2.1743 2.1780 2.3774 2.3774 2.3925 2.4041 k = 0.4468 0.4468 0.4468 ( 8030 PWs) bands (ev): -10.6240 -10.6240 -10.1231 -10.1231 -10.0808 -10.0808 -10.0793 -10.0793 -5.5309 -5.5309 -5.5108 -5.5093 -5.5071 -5.5071 -5.1601 -5.1601 -4.6804 -4.6797 -4.6797 -4.6784 -4.3124 -4.3124 -4.2922 -4.2922 -4.2891 -4.2891 -3.5341 -3.5341 -3.5331 -3.5331 -3.5326 -3.5324 2.1721 2.1774 2.1774 2.1809 2.3816 2.3816 2.3910 2.4012 k = 0.4574 0.4574 0.4574 ( 8036 PWs) bands (ev): -10.6195 -10.6195 -10.1243 -10.1243 -10.0818 -10.0818 -10.0808 -10.0808 -5.5349 -5.5349 -5.5141 -5.5129 -5.5116 -5.5116 -5.1667 -5.1667 -4.6757 -4.6751 -4.6751 -4.6741 -4.3115 -4.3115 -4.2913 -4.2913 -4.2892 -4.2892 -3.5312 -3.5312 -3.5303 -3.5303 -3.5300 -3.5299 2.1757 2.1800 2.1800 2.1831 2.3850 2.3850 2.3899 2.3984 k = 0.4681 0.4681 0.4681 ( 8051 PWs) bands (ev): -10.6159 -10.6159 -10.1253 -10.1253 -10.0826 -10.0826 -10.0820 -10.0820 -5.5381 -5.5381 -5.5167 -5.5158 -5.5151 -5.5151 -5.1718 -5.1718 -4.6720 -4.6715 -4.6715 -4.6708 -4.3108 -4.3108 -4.2905 -4.2905 -4.2893 -4.2893 -3.5291 -3.5291 -3.5282 -3.5282 -3.5280 -3.5279 2.1788 2.1820 2.1820 2.1845 2.3876 2.3876 2.3894 2.3960 k = 0.4787 0.4787 0.4787 ( 8051 PWs) bands (ev): -10.6134 -10.6134 -10.1260 -10.1260 -10.0831 -10.0831 -10.0828 -10.0828 -5.5404 -5.5404 -5.5184 -5.5178 -5.5177 -5.5177 -5.1754 -5.1754 -4.6692 -4.6689 -4.6689 -4.6684 -4.3104 -4.3104 -4.2899 -4.2899 -4.2893 -4.2893 -3.5275 -3.5275 -3.5266 -3.5266 -3.5265 -3.5265 2.1813 2.1834 2.1834 2.1852 2.3894 2.3894 2.3894 2.3939 k = 0.4894 0.4894 0.4894 ( 8024 PWs) bands (ev): -10.6119 -10.6119 -10.1264 -10.1264 -10.0834 -10.0834 -10.0833 -10.0833 -5.5417 -5.5417 -5.5194 -5.5192 -5.5192 -5.5191 -5.1776 -5.1776 -4.6675 -4.6673 -4.6673 -4.6671 -4.3101 -4.3101 -4.2894 -4.2894 -4.2893 -4.2893 -3.5266 -3.5266 -3.5256 -3.5256 -3.5256 -3.5256 2.1832 2.1843 2.1843 2.1852 2.3898 2.3904 2.3904 2.3921 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -10.6113 -10.6113 -10.1265 -10.1265 -10.0835 -10.0835 -10.0835 -10.0835 -5.5422 -5.5422 -5.5197 -5.5197 -5.5197 -5.5197 -5.1783 -5.1783 -4.6668 -4.6668 -4.6668 -4.6668 -4.3100 -4.3100 -4.2893 -4.2893 -4.2893 -4.2893 -3.5263 -3.5263 -3.5253 -3.5253 -3.5253 -3.5253 2.1845 2.1845 2.1845 2.1845 2.3908 2.3908 2.3908 2.3908 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -10.6113 -10.6113 -10.1265 -10.1265 -10.0835 -10.0835 -10.0835 -10.0835 -5.5422 -5.5422 -5.5197 -5.5197 -5.5197 -5.5197 -5.1783 -5.1783 -4.6668 -4.6668 -4.6668 -4.6668 -4.3100 -4.3100 -4.2893 -4.2893 -4.2893 -4.2893 -3.5263 -3.5263 -3.5253 -3.5253 -3.5253 -3.5253 2.1845 2.1845 2.1845 2.1845 2.3908 2.3908 2.3908 2.3908 k = 0.4872 0.5000 0.4872 ( 8024 PWs) bands (ev): -10.6118 -10.6118 -10.1264 -10.1264 -10.0834 -10.0834 -10.0833 -10.0833 -5.5417 -5.5417 -5.5195 -5.5192 -5.5192 -5.5191 -5.1776 -5.1776 -4.6675 -4.6673 -4.6673 -4.6671 -4.3101 -4.3101 -4.2895 -4.2895 -4.2892 -4.2892 -3.5267 -3.5267 -3.5257 -3.5257 -3.5254 -3.5254 2.1833 2.1840 2.1845 2.1852 2.3898 2.3903 2.3907 2.3921 k = 0.4744 0.5000 0.4744 ( 8046 PWs) bands (ev): -10.6133 -10.6133 -10.1260 -10.1260 -10.0833 -10.0832 -10.0827 -10.0827 -5.5405 -5.5404 -5.5186 -5.5181 -5.5177 -5.5175 -5.1755 -5.1755 -4.6693 -4.6688 -4.6688 -4.6683 -4.3105 -4.3102 -4.2902 -4.2901 -4.2890 -4.2889 -3.5287 -3.5286 -3.5262 -3.5262 -3.5257 -3.5256 2.1814 2.1830 2.1839 2.1852 2.3883 2.3899 2.3900 2.3938 k = 0.4615 0.5000 0.4615 ( 8058 PWs) bands (ev): -10.6158 -10.6158 -10.1255 -10.1253 -10.0831 -10.0828 -10.0817 -10.0816 -5.5384 -5.5381 -5.5170 -5.5162 -5.5153 -5.5148 -5.1720 -5.1720 -4.6722 -4.6715 -4.6711 -4.6703 -4.3112 -4.3105 -4.2913 -4.2910 -4.2887 -4.2883 -3.5323 -3.5322 -3.5267 -3.5267 -3.5260 -3.5260 2.1790 2.1814 2.1827 2.1846 2.3860 2.3884 2.3901 2.3960 k = 0.4487 0.5000 0.4487 ( 8038 PWs) bands (ev): -10.6192 -10.6192 -10.1247 -10.1242 -10.0829 -10.0822 -10.0802 -10.0801 -5.5355 -5.5349 -5.5148 -5.5135 -5.5118 -5.5109 -5.1671 -5.1670 -4.6761 -4.6752 -4.6742 -4.6732 -4.3125 -4.3109 -4.2928 -4.2921 -4.2882 -4.2872 -3.5374 -3.5373 -3.5273 -3.5272 -3.5265 -3.5264 2.1760 2.1793 2.1808 2.1834 2.3828 2.3858 2.3906 2.3986 k = 0.4359 0.5000 0.4359 ( 8034 PWs) bands (ev): -10.6235 -10.6235 -10.1239 -10.1228 -10.0827 -10.0813 -10.0784 -10.0782 -5.5321 -5.5309 -5.5119 -5.5101 -5.5073 -5.5060 -5.1608 -5.1606 -4.6812 -4.6800 -4.6782 -4.6770 -4.3145 -4.3115 -4.2947 -4.2935 -4.2875 -4.2857 -3.5439 -3.5438 -3.5281 -3.5281 -3.5271 -3.5270 2.1724 2.1768 2.1781 2.1816 2.3786 2.3821 2.3914 2.4015 k = 0.4231 0.5000 0.4231 ( 8020 PWs) bands (ev): -10.6287 -10.6287 -10.1231 -10.1212 -10.0824 -10.0801 -10.0761 -10.0758 -5.5281 -5.5260 -5.5084 -5.5060 -5.5018 -5.5000 -5.1532 -5.1529 -4.6873 -4.6859 -4.6830 -4.6815 -4.3171 -4.3123 -4.2970 -4.2949 -4.2865 -4.2836 -3.5517 -3.5516 -3.5291 -3.5290 -3.5278 -3.5277 2.1684 2.1738 2.1747 2.1792 2.3737 2.3774 2.3923 2.4044 k = 0.4103 0.5000 0.4103 ( 8024 PWs) bands (ev): -10.6348 -10.6347 -10.1223 -10.1193 -10.0821 -10.0785 -10.0735 -10.0730 -5.5236 -5.5205 -5.5043 -5.5011 -5.4954 -5.4930 -5.1443 -5.1437 -4.6944 -4.6928 -4.6886 -4.6868 -4.3204 -4.3137 -4.2994 -4.2965 -4.2852 -4.2810 -3.5609 -3.5608 -3.5302 -3.5302 -3.5287 -3.5286 2.1638 2.1703 2.1704 2.1764 2.3680 2.3716 2.3934 2.4074 k = 0.3974 0.5000 0.3974 ( 8016 PWs) bands (ev): -10.6416 -10.6416 -10.1216 -10.1172 -10.0818 -10.0766 -10.0704 -10.0697 -5.5188 -5.5145 -5.4995 -5.4954 -5.4880 -5.4848 -5.1340 -5.1332 -4.7025 -4.7006 -4.6949 -4.6929 -4.3245 -4.3157 -4.3019 -4.2981 -4.2835 -4.2780 -3.5714 -3.5712 -3.5315 -3.5315 -3.5297 -3.5295 2.1588 2.1651 2.1665 2.1731 2.3618 2.3648 2.3945 2.4101 k = 0.3846 0.5000 0.3846 ( 8012 PWs) bands (ev): -10.6492 -10.6492 -10.1210 -10.1151 -10.0813 -10.0742 -10.0669 -10.0660 -5.5138 -5.5081 -5.4939 -5.4889 -5.4796 -5.4757 -5.1225 -5.1214 -4.7115 -4.7094 -4.7019 -4.6997 -4.3291 -4.3187 -4.3042 -4.2998 -4.2814 -4.2744 -3.5831 -3.5829 -3.5330 -3.5330 -3.5308 -3.5307 2.1533 2.1589 2.1622 2.1693 2.3553 2.3573 2.3956 2.4124 k = 0.3718 0.5000 0.3718 ( 8004 PWs) bands (ev): -10.6575 -10.6575 -10.1207 -10.1129 -10.0805 -10.0714 -10.0630 -10.0619 -5.5086 -5.5016 -5.4874 -5.4816 -5.4704 -5.4657 -5.1098 -5.1083 -4.7214 -4.7191 -4.7095 -4.7071 -4.3344 -4.3225 -4.3062 -4.3014 -4.2788 -4.2705 -3.5960 -3.5958 -3.5346 -3.5345 -3.5321 -3.5320 2.1472 2.1517 2.1576 2.1652 2.3487 2.3492 2.3965 2.4145 k = 0.3590 0.5000 0.3590 ( 7996 PWs) bands (ev): -10.6665 -10.6664 -10.1207 -10.1111 -10.0793 -10.0681 -10.0586 -10.0574 -5.5032 -5.4952 -5.4800 -5.4736 -5.4603 -5.4548 -5.0959 -5.0940 -4.7321 -4.7296 -4.7178 -4.7152 -4.3402 -4.3273 -4.3079 -4.3031 -4.2758 -4.2661 -3.6100 -3.6097 -3.5363 -3.5363 -3.5336 -3.5335 2.1407 2.1435 2.1527 2.1608 2.3407 2.3421 2.3974 2.4161 k = 0.3462 0.5000 0.3462 ( 8004 PWs) bands (ev): -10.6759 -10.6759 -10.1210 -10.1097 -10.0774 -10.0644 -10.0539 -10.0525 -5.4978 -5.4892 -5.4715 -5.4648 -5.4495 -5.4431 -5.0809 -5.0785 -4.7437 -4.7410 -4.7267 -4.7238 -4.3466 -4.3329 -4.3095 -4.3048 -4.2725 -4.2614 -3.6250 -3.6247 -3.5382 -3.5381 -3.5352 -3.5351 2.1336 2.1343 2.1475 2.1561 2.3320 2.3358 2.3981 2.4175 k = 0.3333 0.5000 0.3333 ( 8010 PWs) bands (ev): -10.6859 -10.6858 -10.1216 -10.1089 -10.0748 -10.0602 -10.0488 -10.0473 -5.4923 -5.4833 -5.4621 -5.4554 -5.4378 -5.4306 -5.0647 -5.0618 -4.7559 -4.7530 -4.7360 -4.7329 -4.3534 -4.3392 -4.3110 -4.3064 -4.2687 -4.2563 -3.6410 -3.6407 -3.5401 -3.5400 -3.5370 -3.5369 2.1241 2.1258 2.1421 2.1512 2.3235 2.3300 2.3986 2.4186 k = 0.3205 0.5000 0.3205 ( 8014 PWs) bands (ev): -10.6963 -10.6962 -10.1225 -10.1088 -10.0714 -10.0557 -10.0434 -10.0418 -5.4869 -5.4777 -5.4519 -5.4453 -5.4255 -5.4176 -5.0475 -5.0440 -4.7688 -4.7656 -4.7457 -4.7425 -4.3606 -4.3460 -4.3123 -4.3080 -4.2646 -4.2510 -3.6579 -3.6576 -3.5421 -3.5420 -3.5390 -3.5389 2.1129 2.1174 2.1366 2.1462 2.3153 2.3247 2.3989 2.4194 k = 0.3077 0.5000 0.3077 ( 8010 PWs) bands (ev): -10.7069 -10.7068 -10.1237 -10.1093 -10.0671 -10.0507 -10.0377 -10.0360 -5.4815 -5.4723 -5.4411 -5.4346 -5.4125 -5.4039 -5.0293 -5.0253 -4.7823 -4.7789 -4.7558 -4.7525 -4.3682 -4.3534 -4.3135 -4.3094 -4.2603 -4.2454 -3.6756 -3.6753 -3.5442 -3.5441 -3.5411 -3.5410 2.1008 2.1081 2.1310 2.1411 2.3077 2.3202 2.3991 2.4199 k = 0.2949 0.5000 0.2949 ( 8014 PWs) bands (ev): -10.7179 -10.7178 -10.1251 -10.1105 -10.0622 -10.0454 -10.0317 -10.0300 -5.4763 -5.4672 -5.4297 -5.4234 -5.3990 -5.3898 -5.0102 -5.0056 -4.7962 -4.7926 -4.7662 -4.7628 -4.3761 -4.3611 -4.3147 -4.3108 -4.2557 -4.2397 -3.6941 -3.6938 -3.5463 -3.5462 -3.5434 -3.5433 2.0879 2.0981 2.1254 2.1359 2.3010 2.3164 2.3990 2.4202 k = 0.2821 0.5000 0.2821 ( 8012 PWs) bands (ev): -10.7290 -10.7289 -10.1268 -10.1121 -10.0568 -10.0399 -10.0255 -10.0238 -5.4712 -5.4623 -5.4179 -5.4118 -5.3849 -5.3752 -4.9903 -4.9852 -4.8106 -4.8067 -4.7768 -4.7734 -4.3843 -4.3693 -4.3156 -4.3119 -4.2511 -4.2340 -3.7133 -3.7129 -3.5485 -3.5484 -3.5458 -3.5457 2.0743 2.0871 2.1199 2.1308 2.2952 2.3136 2.3987 2.4201 k = 0.2692 0.5000 0.2692 ( 8004 PWs) bands (ev): -10.7402 -10.7401 -10.1287 -10.1142 -10.0509 -10.0341 -10.0190 -10.0174 -5.4664 -5.4576 -5.4057 -5.3997 -5.3704 -5.3602 -4.9697 -4.9641 -4.8252 -4.8211 -4.7875 -4.7841 -4.3927 -4.3778 -4.3164 -4.3129 -4.2463 -4.2282 -3.7330 -3.7327 -3.5507 -3.5506 -3.5483 -3.5482 2.0600 2.0752 2.1145 2.1257 2.2906 2.3116 2.3982 2.4198 k = 0.2564 0.5000 0.2564 ( 8008 PWs) bands (ev): -10.7514 -10.7513 -10.1307 -10.1165 -10.0446 -10.0281 -10.0124 -10.0108 -5.4617 -5.4532 -5.3932 -5.3874 -5.3556 -5.3450 -4.9484 -4.9425 -4.8401 -4.8357 -4.7980 -4.7950 -4.4013 -4.3866 -4.3170 -4.3136 -4.2417 -4.2227 -3.7533 -3.7529 -3.5529 -3.5527 -3.5509 -3.5508 2.0452 2.0625 2.1093 2.1207 2.2873 2.3106 2.3974 2.4192 k = 0.2436 0.5000 0.2436 ( 8008 PWs) bands (ev): -10.7626 -10.7625 -10.1329 -10.1191 -10.0382 -10.0220 -10.0058 -10.0042 -5.4574 -5.4492 -5.3805 -5.3747 -5.3404 -5.3295 -4.9269 -4.9210 -4.8550 -4.8503 -4.8080 -4.8057 -4.4100 -4.3956 -4.3172 -4.3140 -4.2372 -4.2173 -3.7740 -3.7736 -3.5551 -3.5549 -3.5536 -3.5534 2.0300 2.0490 2.1042 2.1158 2.2853 2.3105 2.3965 2.4183 k = 0.2308 0.5000 0.2308 ( 8016 PWs) bands (ev): -10.7736 -10.7735 -10.1352 -10.1219 -10.0315 -10.0159 -9.9990 -9.9976 -5.4533 -5.4455 -5.3677 -5.3620 -5.3250 -5.3139 -4.9055 -4.9003 -4.8700 -4.8648 -4.8167 -4.8161 -4.4188 -4.4048 -4.3172 -4.3141 -4.2330 -4.2124 -3.7951 -3.7947 -3.5574 -3.5571 -3.5564 -3.5560 2.0146 2.0347 2.0995 2.1112 2.2846 2.3112 2.3953 2.4172 k = 0.2179 0.5000 0.2179 ( 8002 PWs) bands (ev): -10.7845 -10.7844 -10.1376 -10.1248 -10.0248 -10.0097 -9.9923 -9.9910 -5.4495 -5.4421 -5.3548 -5.3491 -5.3094 -5.2981 -4.8876 -4.8851 -4.8826 -4.8768 -4.8249 -4.8218 -4.4275 -4.4141 -4.3168 -4.3137 -4.2291 -4.2079 -3.8164 -3.8160 -3.5596 -3.5593 -3.5590 -3.5585 1.9990 2.0199 2.0950 2.1067 2.2852 2.3129 2.3939 2.4157 k = 0.2051 0.5000 0.2051 ( 8002 PWs) bands (ev): -10.7950 -10.7950 -10.1400 -10.1278 -10.0180 -10.0036 -9.9856 -9.9844 -5.4460 -5.4391 -5.3420 -5.3363 -5.2937 -5.2822 -4.8996 -4.8955 -4.8738 -4.8678 -4.8284 -4.8181 -4.4362 -4.4234 -4.3161 -4.3130 -4.2257 -4.2040 -3.8380 -3.8375 -3.5620 -3.5618 -3.5613 -3.5609 1.9834 2.0047 2.0908 2.1024 2.2870 2.3154 2.3924 2.4140 k = 0.1923 0.5000 0.1923 ( 8014 PWs) bands (ev): -10.8053 -10.8052 -10.1425 -10.1309 -10.0113 -9.9976 -9.9790 -9.9779 -5.4429 -5.4364 -5.3293 -5.3235 -5.2779 -5.2663 -4.9140 -4.9093 -4.8756 -4.8660 -4.8184 -4.8034 -4.4448 -4.4326 -4.3149 -4.3118 -4.2230 -4.2008 -3.8597 -3.8592 -3.5643 -3.5643 -3.5633 -3.5631 1.9680 1.9893 2.0869 2.0984 2.2898 2.3185 2.3907 2.4121 k = 0.1795 0.5000 0.1795 ( 8004 PWs) bands (ev): -10.8152 -10.8151 -10.1449 -10.1339 -10.0047 -9.9917 -9.9725 -9.9716 -5.4401 -5.4341 -5.3168 -5.3110 -5.2621 -5.2504 -4.9280 -4.9230 -4.8833 -4.8733 -4.7987 -4.7827 -4.4531 -4.4418 -4.3132 -4.3101 -4.2209 -4.1985 -3.8813 -3.8808 -3.5668 -3.5667 -3.5652 -3.5651 1.9528 1.9738 2.0833 2.0947 2.2937 2.3223 2.3890 2.4100 k = 0.1667 0.5000 0.1667 ( 7992 PWs) bands (ev): -10.8246 -10.8246 -10.1472 -10.1370 -9.9982 -9.9861 -9.9662 -9.9655 -5.4376 -5.4320 -5.3046 -5.2988 -5.2463 -5.2346 -4.9414 -4.9362 -4.8932 -4.8834 -4.7762 -4.7598 -4.4612 -4.4507 -4.3110 -4.3079 -4.2196 -4.1971 -3.9029 -3.9024 -3.5691 -3.5688 -3.5671 -3.5670 1.9380 1.9584 2.0802 2.0912 2.2983 2.3266 2.3872 2.4077 k = 0.1538 0.5000 0.1538 ( 8012 PWs) bands (ev): -10.8336 -10.8336 -10.1495 -10.1400 -9.9919 -9.9807 -9.9602 -9.9596 -5.4354 -5.4303 -5.2928 -5.2870 -5.2306 -5.2189 -4.9542 -4.9489 -4.9041 -4.8944 -4.7530 -4.7362 -4.4689 -4.4595 -4.3082 -4.3051 -4.2192 -4.1968 -3.9243 -3.9238 -3.5712 -3.5709 -3.5689 -3.5688 1.9238 1.9433 2.0773 2.0880 2.3036 2.3312 2.3854 2.4053 k = 0.1410 0.5000 0.1410 ( 7996 PWs) bands (ev): -10.8420 -10.8420 -10.1517 -10.1429 -9.9859 -9.9755 -9.9545 -9.9540 -5.4335 -5.4289 -5.2815 -5.2757 -5.2149 -5.2033 -4.9662 -4.9610 -4.9154 -4.9057 -4.7296 -4.7124 -4.4762 -4.4678 -4.3050 -4.3017 -4.2196 -4.1976 -3.9455 -3.9449 -3.5730 -3.5727 -3.5705 -3.5705 1.9102 1.9287 2.0748 2.0850 2.3094 2.3360 2.3837 2.4029 k = 0.1282 0.5000 0.1282 ( 8016 PWs) bands (ev): -10.8499 -10.8499 -10.1538 -10.1457 -9.9802 -9.9707 -9.9491 -9.9487 -5.4318 -5.4277 -5.2709 -5.2651 -5.1994 -5.1879 -4.9775 -4.9723 -4.9270 -4.9173 -4.7065 -4.6890 -4.4830 -4.4757 -4.3012 -4.2978 -4.2209 -4.1995 -3.9662 -3.9656 -3.5746 -3.5743 -3.5721 -3.5720 1.8974 1.9146 2.0727 2.0823 2.3155 2.3408 2.3823 2.4004 k = 0.1154 0.5000 0.1154 ( 8006 PWs) bands (ev): -10.8571 -10.8571 -10.1556 -10.1483 -9.9748 -9.9663 -9.9441 -9.9438 -5.4304 -5.4268 -5.2609 -5.2553 -5.1840 -5.1727 -4.9878 -4.9827 -4.9387 -4.9289 -4.6840 -4.6662 -4.4892 -4.4830 -4.2968 -4.2932 -4.2230 -4.2024 -3.9863 -3.9858 -3.5760 -3.5756 -3.5735 -3.5735 1.8855 1.9013 2.0709 2.0799 2.3217 2.3454 2.3811 2.3980 k = 0.1026 0.5000 0.1026 ( 8002 PWs) bands (ev): -10.8636 -10.8636 -10.1573 -10.1508 -9.9699 -9.9622 -9.9394 -9.9392 -5.4292 -5.4261 -5.2517 -5.2463 -5.1689 -5.1577 -4.9971 -4.9922 -4.9505 -4.9407 -4.6623 -4.6444 -4.4947 -4.4897 -4.2920 -4.2881 -4.2257 -4.2064 -4.0058 -4.0052 -3.5771 -3.5767 -3.5748 -3.5748 1.8746 1.8889 2.0694 2.0777 2.3278 2.3495 2.3804 2.3958 k = 0.0897 0.5000 0.0897 ( 8002 PWs) bands (ev): -10.8695 -10.8695 -10.1588 -10.1531 -9.9653 -9.9586 -9.9353 -9.9351 -5.4282 -5.4255 -5.2434 -5.2382 -5.1540 -5.1430 -5.0053 -5.0008 -4.9624 -4.9524 -4.6418 -4.6241 -4.4993 -4.4956 -4.2869 -4.2825 -4.2289 -4.2113 -4.0244 -4.0238 -3.5780 -3.5776 -3.5760 -3.5759 1.8649 1.8776 2.0683 2.0757 2.3337 2.3529 2.3803 2.3938 k = 0.0769 0.5000 0.0769 ( 8010 PWs) bands (ev): -10.8746 -10.8746 -10.1601 -10.1552 -9.9613 -9.9555 -9.9316 -9.9315 -5.4274 -5.4251 -5.2360 -5.2312 -5.1394 -5.1286 -5.0123 -5.0085 -4.9744 -4.9642 -4.6228 -4.6057 -4.5030 -4.5005 -4.2816 -4.2766 -4.2322 -4.2169 -4.0419 -4.0414 -3.5787 -3.5784 -3.5770 -3.5770 1.8563 1.8674 2.0674 2.0739 2.3391 2.3553 2.3808 2.3920 k = 0.0641 0.5000 0.0641 ( 8002 PWs) bands (ev): -10.8790 -10.8790 -10.1612 -10.1570 -9.9577 -9.9529 -9.9284 -9.9284 -5.4268 -5.4249 -5.2296 -5.2253 -5.1250 -5.1146 -5.0182 -5.0151 -4.9864 -4.9760 -4.6058 -4.5897 -4.5057 -4.5042 -4.2764 -4.2707 -4.2353 -4.2229 -4.0580 -4.0575 -3.5792 -3.5789 -3.5779 -3.5778 1.8491 1.8584 2.0668 2.0724 2.3438 2.3569 2.3820 2.3906 k = 0.0513 0.5000 0.0513 ( 7998 PWs) bands (ev): -10.8826 -10.8826 -10.1620 -10.1586 -9.9547 -9.9509 -9.9258 -9.9258 -5.4262 -5.4247 -5.2242 -5.2205 -5.1111 -5.1011 -5.0228 -5.0207 -4.9983 -4.9877 -4.5912 -4.5769 -4.5073 -4.5066 -4.2718 -4.2652 -4.2376 -4.2287 -4.0723 -4.0719 -3.5795 -3.5793 -3.5786 -3.5785 1.8432 1.8507 2.0665 2.0710 2.3479 2.3576 2.3834 2.3896 k = 0.0385 0.5000 0.0385 ( 7990 PWs) bands (ev): -10.8855 -10.8855 -10.1625 -10.1600 -9.9522 -9.9493 -9.9237 -9.9237 -5.4258 -5.4247 -5.2198 -5.2169 -5.0976 -5.0883 -5.0262 -5.0254 -5.0098 -4.9992 -4.5793 -4.5677 -4.5077 -4.5075 -4.2680 -4.2607 -4.2386 -4.2336 -4.0845 -4.0842 -3.5797 -3.5796 -3.5791 -3.5791 1.8388 1.8445 2.0664 2.0698 2.3511 2.3579 2.3849 2.3889 k = 0.0256 0.5000 0.0256 ( 7982 PWs) bands (ev): -10.8875 -10.8875 -10.1628 -10.1611 -9.9503 -9.9483 -9.9223 -9.9222 -5.4254 -5.4247 -5.2165 -5.2145 -5.0849 -5.0767 -5.0293 -5.0287 -5.0203 -5.0100 -4.5704 -4.5623 -4.5074 -4.5073 -4.2652 -4.2585 -4.2386 -4.2367 -4.0939 -4.0936 -3.5799 -3.5798 -3.5795 -3.5794 1.8359 1.8397 2.0665 2.0688 2.3535 2.3577 2.3862 2.3885 k = 0.0128 0.5000 0.0128 ( 7982 PWs) bands (ev): -10.8887 -10.8887 -10.1628 -10.1619 -9.9489 -9.9479 -9.9214 -9.9214 -5.4251 -5.4248 -5.2143 -5.2133 -5.0738 -5.0682 -5.0326 -5.0322 -5.0260 -5.0192 -4.5644 -4.5602 -4.5067 -4.5066 -4.2629 -4.2589 -4.2380 -4.2377 -4.0998 -4.0997 -3.5800 -3.5800 -3.5797 -3.5797 1.8345 1.8364 2.0668 2.0680 2.3553 2.3572 2.3871 2.3882 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -10.8891 -10.8891 -10.1625 -10.1625 -9.9481 -9.9481 -9.9210 -9.9210 -5.4249 -5.4249 -5.2132 -5.2132 -5.0667 -5.0667 -5.0348 -5.0348 -5.0248 -5.0248 -4.5610 -4.5610 -4.5063 -4.5063 -4.2607 -4.2607 -4.2377 -4.2377 -4.1018 -4.1018 -3.5800 -3.5800 -3.5797 -3.5797 1.8347 1.8347 2.0673 2.0673 2.3565 2.3565 2.3878 2.3878 k = 0.5000 0.5000-0.0000 ( 8020 PWs) bands (ev): -10.7359 -10.7359 -10.1184 -10.1184 -10.0852 -10.0852 -9.9949 -9.9949 -5.4296 -5.4296 -5.4248 -5.4248 -5.1551 -5.1551 -5.0019 -5.0019 -4.8595 -4.8595 -4.7700 -4.7700 -4.5815 -4.5815 -4.2263 -4.2263 -4.2023 -4.2023 -3.7811 -3.7811 -3.7804 -3.7804 -3.3592 -3.3592 2.0527 2.0527 2.0999 2.0999 2.1545 2.1545 2.5088 2.5088 k = 0.5000 0.5000 0.0185 ( 8028 PWs) bands (ev): -10.7356 -10.7356 -10.1184 -10.1184 -10.0852 -10.0852 -9.9951 -9.9951 -5.4300 -5.4300 -5.4252 -5.4252 -5.1591 -5.1591 -4.9981 -4.9981 -4.8617 -4.8617 -4.7697 -4.7697 -4.5794 -4.5794 -4.2267 -4.2267 -4.2028 -4.2028 -3.7801 -3.7801 -3.7793 -3.7793 -3.3597 -3.3597 2.0533 2.0533 2.1003 2.1003 2.1552 2.1552 2.5084 2.5084 k = 0.5000 0.5000 0.0370 ( 8020 PWs) bands (ev): -10.7345 -10.7345 -10.1184 -10.1184 -10.0852 -10.0852 -9.9959 -9.9959 -5.4312 -5.4312 -5.4262 -5.4262 -5.1700 -5.1700 -4.9877 -4.9877 -4.8679 -4.8679 -4.7687 -4.7687 -4.5735 -4.5735 -4.2279 -4.2279 -4.2041 -4.2041 -3.7771 -3.7771 -3.7762 -3.7762 -3.3613 -3.3613 2.0549 2.0549 2.1013 2.1013 2.1572 2.1572 2.5072 2.5072 k = 0.5000 0.5000 0.0556 ( 8012 PWs) bands (ev): -10.7327 -10.7327 -10.1184 -10.1184 -10.0852 -10.0852 -9.9972 -9.9972 -5.4332 -5.4332 -5.4278 -5.4278 -5.1856 -5.1856 -4.9729 -4.9729 -4.8775 -4.8775 -4.7672 -4.7672 -4.5641 -4.5641 -4.2298 -4.2298 -4.2062 -4.2062 -3.7721 -3.7721 -3.7711 -3.7711 -3.3639 -3.3639 2.0575 2.0575 2.1029 2.1029 2.1606 2.1606 2.5053 2.5053 k = 0.5000 0.5000 0.0741 ( 8004 PWs) bands (ev): -10.7303 -10.7303 -10.1184 -10.1184 -10.0851 -10.0851 -9.9990 -9.9990 -5.4359 -5.4359 -5.4301 -5.4301 -5.2041 -5.2041 -4.9555 -4.9555 -4.8900 -4.8900 -4.7651 -4.7651 -4.5521 -4.5521 -4.2323 -4.2323 -4.2092 -4.2092 -3.7653 -3.7653 -3.7642 -3.7642 -3.3675 -3.3675 2.0611 2.0611 2.1052 2.1052 2.1653 2.1653 2.5026 2.5026 k = 0.5000 0.5000 0.0926 ( 8004 PWs) bands (ev): -10.7271 -10.7271 -10.1183 -10.1183 -10.0851 -10.0851 -10.0013 -10.0013 -5.4393 -5.4393 -5.4330 -5.4330 -5.2242 -5.2242 -4.9373 -4.9373 -4.9041 -4.9041 -4.7624 -4.7624 -4.5382 -4.5382 -4.2354 -4.2354 -4.2127 -4.2127 -3.7569 -3.7569 -3.7556 -3.7556 -3.3721 -3.3721 2.0656 2.0656 2.1081 2.1081 2.1713 2.1713 2.4992 2.4992 k = 0.5000 0.5000 0.1111 ( 8016 PWs) bands (ev): -10.7234 -10.7234 -10.1184 -10.1184 -10.0850 -10.0850 -10.0042 -10.0042 -5.4433 -5.4433 -5.4365 -5.4365 -5.2453 -5.2453 -4.9262 -4.9262 -4.9118 -4.9118 -4.7591 -4.7591 -4.5229 -4.5229 -4.2391 -4.2391 -4.2168 -4.2168 -3.7469 -3.7469 -3.7455 -3.7455 -3.3776 -3.3776 2.0708 2.0708 2.1115 2.1115 2.1786 2.1786 2.4952 2.4952 k = 0.5000 0.5000 0.1296 ( 8004 PWs) bands (ev): -10.7190 -10.7190 -10.1183 -10.1183 -10.0849 -10.0849 -10.0074 -10.0074 -5.4478 -5.4478 -5.4404 -5.4404 -5.2667 -5.2667 -4.9401 -4.9401 -4.8955 -4.8955 -4.7553 -4.7553 -4.5067 -4.5067 -4.2430 -4.2430 -4.2214 -4.2214 -3.7356 -3.7356 -3.7341 -3.7341 -3.3839 -3.3839 2.0767 2.0767 2.1153 2.1153 2.1871 2.1871 2.4905 2.4905 k = 0.5000 0.5000 0.1481 ( 8020 PWs) bands (ev): -10.7141 -10.7141 -10.1183 -10.1183 -10.0849 -10.0849 -10.0111 -10.0111 -5.4528 -5.4528 -5.4448 -5.4448 -5.2881 -5.2881 -4.9576 -4.9576 -4.8763 -4.8763 -4.7511 -4.7511 -4.4901 -4.4901 -4.2473 -4.2473 -4.2262 -4.2262 -3.7232 -3.7232 -3.7217 -3.7217 -3.3910 -3.3910 2.0831 2.0831 2.1196 2.1196 2.1969 2.1969 2.4853 2.4853 k = 0.5000 0.5000 0.1667 ( 8020 PWs) bands (ev): -10.7086 -10.7086 -10.1184 -10.1184 -10.0848 -10.0848 -10.0152 -10.0152 -5.4583 -5.4583 -5.4496 -5.4496 -5.3093 -5.3093 -4.9757 -4.9757 -4.8572 -4.8572 -4.7464 -4.7464 -4.4733 -4.4733 -4.2517 -4.2517 -4.2312 -4.2312 -3.7100 -3.7100 -3.7084 -3.7084 -3.3988 -3.3988 2.0900 2.0900 2.1242 2.1242 2.2078 2.2078 2.4796 2.4796 k = 0.5000 0.5000 0.1852 ( 8020 PWs) bands (ev): -10.7027 -10.7027 -10.1184 -10.1184 -10.0847 -10.0847 -10.0196 -10.0196 -5.4640 -5.4640 -5.4547 -5.4547 -5.3301 -5.3301 -4.9939 -4.9939 -4.8384 -4.8384 -4.7414 -4.7414 -4.4567 -4.4567 -4.2561 -4.2561 -4.2363 -4.2363 -3.6961 -3.6961 -3.6944 -3.6944 -3.4072 -3.4072 2.0972 2.0972 2.1291 2.1291 2.2197 2.2197 2.4735 2.4735 k = 0.5000 0.5000 0.2037 ( 8020 PWs) bands (ev): -10.6964 -10.6964 -10.1185 -10.1185 -10.0846 -10.0846 -10.0243 -10.0243 -5.4700 -5.4700 -5.4600 -5.4600 -5.3503 -5.3503 -5.0120 -5.0120 -4.8203 -4.8203 -4.7360 -4.7360 -4.4404 -4.4404 -4.2606 -4.2606 -4.2414 -4.2414 -3.6817 -3.6817 -3.6800 -3.6800 -3.4161 -3.4161 2.1045 2.1045 2.1341 2.1341 2.2325 2.2325 2.4670 2.4670 k = 0.5000 0.5000 0.2222 ( 8028 PWs) bands (ev): -10.6897 -10.6897 -10.1186 -10.1186 -10.0845 -10.0845 -10.0293 -10.0293 -5.4762 -5.4762 -5.4654 -5.4654 -5.3698 -5.3698 -5.0297 -5.0297 -4.8030 -4.8030 -4.7303 -4.7303 -4.4246 -4.4246 -4.2650 -4.2650 -4.2465 -4.2465 -3.6670 -3.6670 -3.6654 -3.6654 -3.4253 -3.4253 2.1120 2.1120 2.1393 2.1393 2.2460 2.2460 2.4603 2.4603 k = 0.5000 0.5000 0.2407 ( 8024 PWs) bands (ev): -10.6828 -10.6828 -10.1188 -10.1188 -10.0844 -10.0844 -10.0345 -10.0345 -5.4824 -5.4824 -5.4710 -5.4710 -5.3884 -5.3884 -5.0469 -5.0469 -4.7864 -4.7864 -4.7245 -4.7245 -4.4093 -4.4093 -4.2693 -4.2693 -4.2515 -4.2515 -3.6523 -3.6523 -3.6507 -3.6507 -3.4349 -3.4349 2.1194 2.1194 2.1445 2.1445 2.2600 2.2600 2.4535 2.4535 k = 0.5000 0.5000 0.2593 ( 8016 PWs) bands (ev): -10.6756 -10.6756 -10.1190 -10.1190 -10.0843 -10.0843 -10.0398 -10.0398 -5.4887 -5.4887 -5.4765 -5.4765 -5.4061 -5.4061 -5.0634 -5.0634 -4.7707 -4.7707 -4.7185 -4.7185 -4.3948 -4.3948 -4.2734 -4.2734 -4.2563 -4.2563 -3.6377 -3.6377 -3.6362 -3.6362 -3.4445 -3.4445 2.1268 2.1268 2.1496 2.1496 2.2744 2.2744 2.4466 2.4466 k = 0.5000 0.5000 0.2778 ( 8016 PWs) bands (ev): -10.6684 -10.6684 -10.1192 -10.1192 -10.0842 -10.0842 -10.0451 -10.0451 -5.4949 -5.4949 -5.4819 -5.4819 -5.4227 -5.4227 -5.0791 -5.0791 -4.7559 -4.7559 -4.7125 -4.7125 -4.3812 -4.3812 -4.2773 -4.2773 -4.2608 -4.2608 -3.6234 -3.6234 -3.6220 -3.6220 -3.4541 -3.4541 2.1339 2.1339 2.1547 2.1547 2.2889 2.2889 2.4397 2.4397 k = 0.5000 0.5000 0.2963 ( 8008 PWs) bands (ev): -10.6612 -10.6612 -10.1196 -10.1196 -10.0841 -10.0841 -10.0504 -10.0504 -5.5010 -5.5010 -5.4872 -5.4872 -5.4383 -5.4383 -5.0940 -5.0940 -4.7421 -4.7421 -4.7065 -4.7065 -4.3684 -4.3684 -4.2809 -4.2809 -4.2651 -4.2651 -3.6096 -3.6096 -3.6082 -3.6082 -3.4637 -3.4637 2.1408 2.1408 2.1595 2.1595 2.3033 2.3033 2.4330 2.4330 k = 0.5000 0.5000 0.3148 ( 7992 PWs) bands (ev): -10.6540 -10.6540 -10.1201 -10.1201 -10.0840 -10.0840 -10.0555 -10.0555 -5.5068 -5.5068 -5.4923 -5.4923 -5.4526 -5.4526 -5.1079 -5.1079 -4.7294 -4.7294 -4.7006 -4.7006 -4.3567 -4.3567 -4.2841 -4.2841 -4.2691 -4.2691 -3.5964 -3.5964 -3.5951 -3.5951 -3.4729 -3.4729 2.1474 2.1474 2.1640 2.1640 2.3174 2.3174 2.4265 2.4265 k = 0.5000 0.5000 0.3333 ( 7988 PWs) bands (ev): -10.6471 -10.6471 -10.1206 -10.1206 -10.0839 -10.0839 -10.0605 -10.0605 -5.5125 -5.5125 -5.4971 -5.4971 -5.4656 -5.4656 -5.1208 -5.1208 -4.7178 -4.7178 -4.6950 -4.6950 -4.3461 -4.3461 -4.2870 -4.2870 -4.2728 -4.2728 -3.5840 -3.5840 -3.5828 -3.5828 -3.4818 -3.4818 2.1535 2.1535 2.1683 2.1683 2.3308 2.3308 2.4204 2.4204 k = 0.5000 0.5000 0.3519 ( 8004 PWs) bands (ev): -10.6405 -10.6405 -10.1213 -10.1213 -10.0838 -10.0838 -10.0651 -10.0651 -5.5178 -5.5178 -5.5015 -5.5015 -5.4773 -5.4773 -5.1325 -5.1325 -4.7073 -4.7073 -4.6896 -4.6896 -4.3366 -4.3366 -4.2895 -4.2895 -4.2762 -4.2762 -3.5725 -3.5725 -3.5715 -3.5715 -3.4902 -3.4902 2.1593 2.1593 2.1721 2.1721 2.3434 2.3434 2.4147 2.4147 k = 0.5000 0.5000 0.3704 ( 8004 PWs) bands (ev): -10.6343 -10.6343 -10.1220 -10.1220 -10.0838 -10.0838 -10.0693 -10.0693 -5.5228 -5.5228 -5.5056 -5.5056 -5.4876 -5.4876 -5.1430 -5.1430 -4.6979 -4.6979 -4.6847 -4.6847 -4.3284 -4.3284 -4.2915 -4.2915 -4.2792 -4.2792 -3.5621 -3.5621 -3.5611 -3.5611 -3.4979 -3.4979 2.1645 2.1645 2.1755 2.1755 2.3549 2.3549 2.4095 2.4095 k = 0.5000 0.5000 0.3889 ( 8008 PWs) bands (ev): -10.6286 -10.6286 -10.1229 -10.1229 -10.0837 -10.0837 -10.0731 -10.0731 -5.5274 -5.5274 -5.5092 -5.5092 -5.4964 -5.4964 -5.1522 -5.1522 -4.6897 -4.6897 -4.6802 -4.6802 -4.3217 -4.3217 -4.2927 -4.2927 -4.2818 -4.2818 -3.5528 -3.5528 -3.5519 -3.5519 -3.5049 -3.5049 2.1692 2.1692 2.1784 2.1784 2.3649 2.3649 2.4049 2.4049 k = 0.5000 0.5000 0.4074 ( 8028 PWs) bands (ev): -10.6236 -10.6236 -10.1237 -10.1237 -10.0836 -10.0836 -10.0763 -10.0763 -5.5315 -5.5315 -5.5124 -5.5124 -5.5038 -5.5038 -5.1601 -5.1601 -4.6828 -4.6828 -4.6762 -4.6762 -4.3167 -4.3167 -4.2932 -4.2932 -4.2841 -4.2841 -3.5448 -3.5448 -3.5440 -3.5440 -3.5110 -3.5110 2.1732 2.1732 2.1808 2.1808 2.3734 2.3734 2.4009 2.4009 k = 0.5000 0.5000 0.4259 ( 8044 PWs) bands (ev): -10.6193 -10.6193 -10.1246 -10.1246 -10.0836 -10.0836 -10.0789 -10.0789 -5.5352 -5.5352 -5.5150 -5.5150 -5.5096 -5.5096 -5.1666 -5.1666 -4.6771 -4.6771 -4.6729 -4.6729 -4.3133 -4.3133 -4.2928 -4.2928 -4.2860 -4.2860 -3.5381 -3.5381 -3.5374 -3.5374 -3.5162 -3.5162 2.1767 2.1767 2.1827 2.1827 2.3800 2.3800 2.3975 2.3975 k = 0.5000 0.5000 0.4444 ( 8060 PWs) bands (ev): -10.6159 -10.6159 -10.1254 -10.1254 -10.0836 -10.0836 -10.0809 -10.0809 -5.5381 -5.5381 -5.5170 -5.5170 -5.5141 -5.5141 -5.1717 -5.1717 -4.6727 -4.6727 -4.6703 -4.6703 -4.3114 -4.3114 -4.2918 -4.2918 -4.2874 -4.2874 -3.5329 -3.5329 -3.5321 -3.5321 -3.5203 -3.5203 2.1796 2.1796 2.1840 2.1840 2.3848 2.3848 2.3949 2.3949 k = 0.5000 0.5000 0.4630 ( 8040 PWs) bands (ev): -10.6134 -10.6134 -10.1260 -10.1260 -10.0835 -10.0835 -10.0824 -10.0824 -5.5404 -5.5404 -5.5185 -5.5185 -5.5172 -5.5172 -5.1754 -5.1754 -4.6694 -4.6694 -4.6683 -4.6683 -4.3105 -4.3105 -4.2906 -4.2906 -4.2885 -4.2885 -3.5291 -3.5291 -3.5284 -3.5284 -3.5232 -3.5232 2.1819 2.1819 2.1848 2.1848 2.3880 2.3880 2.3929 2.3929 k = 0.5000 0.5000 0.4815 ( 8024 PWs) bands (ev): -10.6119 -10.6119 -10.1264 -10.1264 -10.0835 -10.0835 -10.0832 -10.0832 -5.5417 -5.5417 -5.5194 -5.5194 -5.5190 -5.5190 -5.1776 -5.1776 -4.6675 -4.6675 -4.6671 -4.6671 -4.3101 -4.3101 -4.2897 -4.2897 -4.2891 -4.2891 -3.5268 -3.5268 -3.5261 -3.5261 -3.5249 -3.5249 2.1835 2.1835 2.1850 2.1850 2.3898 2.3898 2.3916 2.3916 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -10.6113 -10.6113 -10.1265 -10.1265 -10.0835 -10.0835 -10.0835 -10.0835 -5.5422 -5.5422 -5.5197 -5.5197 -5.5197 -5.5197 -5.1783 -5.1783 -4.6668 -4.6668 -4.6668 -4.6668 -4.3100 -4.3100 -4.2893 -4.2893 -4.2893 -4.2893 -3.5263 -3.5263 -3.5253 -3.5253 -3.5253 -3.5253 2.1845 2.1845 2.1845 2.1845 2.3908 2.3908 2.3908 2.3908 Writing output data file ZrxBH4x4.save init_run : 0.49s CPU 0.34s WALL ( 1 calls) electrons : 186.92s CPU 119.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.19s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 186.92s CPU 119.82s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.06s CPU 0.03s WALL ( 1 calls) newd : 0.03s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 212 calls) cegterg : 152.03s CPU 100.34s WALL ( 212 calls) Called by sum_band: Called by *egterg: h_psi : 123.10s CPU 72.15s WALL ( 4192 calls) s_psi : 3.56s CPU 2.14s WALL ( 4192 calls) g_psi : 0.27s CPU 0.22s WALL ( 3768 calls) cdiaghg : 36.15s CPU 28.17s WALL ( 3980 calls) cegterg:over : 7.08s CPU 5.00s WALL ( 3768 calls) cegterg:upda : 6.84s CPU 5.08s WALL ( 3768 calls) cegterg:last : 2.68s CPU 2.03s WALL ( 645 calls) cdiaghg:chol : 2.19s CPU 1.63s WALL ( 3980 calls) cdiaghg:inve : 0.98s CPU 0.90s WALL ( 3980 calls) cdiaghg:para : 2.00s CPU 1.51s WALL ( 7960 calls) Called by h_psi: h_psi:vloc : 112.58s CPU 65.60s WALL ( 4192 calls) h_psi:vnl : 10.06s CPU 6.34s WALL ( 4192 calls) add_vuspsi : 4.55s CPU 2.79s WALL ( 4192 calls) General routines calbec : 5.50s CPU 3.53s WALL ( 4192 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 105.78s CPU 61.31s WALL ( 395568 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.33s CPU 0.67s WALL ( 424 calls) Parallel routines fft_scatter : 45.04s CPU 27.80s WALL ( 395591 calls) PWSCF : 3m19.58s CPU 2m18.19s WALL This run was terminated on: 18:34:56 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=