Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 36 10 2505 862 137 Max 75 37 11 2509 878 143 Sum 2665 1303 379 90249 31283 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.7261 a.u. unit-cell volume = 326.1150 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.726128 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) Co 17.00 58.93320 Co( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 -0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 90249 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 31283 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 222, 72) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 222, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99580, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 16.8 secs total energy = -878.38708644 Ry Harris-Foulkes estimate = -878.93168292 Ry estimated scf accuracy < 0.71033743 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -878.10912661 Ry Harris-Foulkes estimate = -879.05212648 Ry estimated scf accuracy < 2.66150196 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.8 secs total energy = -877.76036303 Ry Harris-Foulkes estimate = -879.43845775 Ry estimated scf accuracy < 19.25030490 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.7 total cpu time spent up to now is 52.2 secs total energy = -878.67546649 Ry Harris-Foulkes estimate = -878.72017930 Ry estimated scf accuracy < 0.23814090 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 1.9 total cpu time spent up to now is 60.9 secs total energy = -878.69017343 Ry Harris-Foulkes estimate = -878.69427295 Ry estimated scf accuracy < 0.03975082 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 1.4 total cpu time spent up to now is 69.2 secs total energy = -878.69153912 Ry Harris-Foulkes estimate = -878.69209175 Ry estimated scf accuracy < 0.00913122 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.3 total cpu time spent up to now is 78.2 secs total energy = -878.69160395 Ry Harris-Foulkes estimate = -878.69187639 Ry estimated scf accuracy < 0.00208004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 2.3 total cpu time spent up to now is 87.0 secs total energy = -878.69178586 Ry Harris-Foulkes estimate = -878.69181055 Ry estimated scf accuracy < 0.00019398 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.7 total cpu time spent up to now is 96.1 secs total energy = -878.69180592 Ry Harris-Foulkes estimate = -878.69180610 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.6 total cpu time spent up to now is 109.6 secs total energy = -878.69180665 Ry Harris-Foulkes estimate = -878.69180678 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 118.9 secs total energy = -878.69180669 Ry Harris-Foulkes estimate = -878.69180671 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-11, avg # of iterations = 3.0 total cpu time spent up to now is 128.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -74.2409 -74.2409 -74.2296 -74.2296 -47.1331 -47.1331 -39.9435 -39.9435 -39.9141 -39.9141 -38.2127 -38.2127 -38.2127 -38.2127 -38.1790 -38.1790 -38.1790 -38.1790 -21.5200 -21.5200 -20.6894 -20.6894 -20.6894 -20.6894 2.7752 2.7752 2.7752 2.7752 3.2201 3.2201 3.2337 3.2337 3.2337 3.2337 7.3525 7.3525 14.2601 14.2601 14.2601 14.2601 14.2671 14.2671 14.2746 14.2746 14.2746 14.2746 15.7337 15.7337 15.7337 15.7337 15.7640 15.7640 17.3162 17.3162 17.3162 17.3162 17.3405 17.3405 17.3405 17.3405 17.4044 17.4044 18.5729 18.5729 18.5729 18.5729 22.5503 22.5503 22.7112 22.7112 22.7112 22.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3900 PWs) bands (ev): -74.2417 -74.2417 -74.2323 -74.2323 -47.1333 -47.1333 -39.9431 -39.9431 -39.9155 -39.9155 -38.2121 -38.2121 -38.2119 -38.2119 -38.1805 -38.1805 -38.1804 -38.1804 -21.5204 -21.5204 -20.6903 -20.6903 -20.6894 -20.6894 2.7765 2.7765 2.7771 2.7771 3.2214 3.2214 3.2347 3.2347 3.2373 3.2373 7.5698 7.5698 14.0472 14.0472 14.0479 14.0479 14.0960 14.0960 14.5929 14.5929 14.5988 14.5988 15.6823 15.6823 15.7007 15.7007 15.7364 15.7364 16.9376 16.9376 16.9844 16.9844 17.0021 17.0021 17.6235 17.6235 17.6433 17.6433 18.5127 18.5127 18.5187 18.5187 21.5714 21.5714 22.6302 22.6302 22.7161 22.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 3927 PWs) bands (ev): -74.2409 -74.2409 -74.2346 -74.2346 -47.1336 -47.1336 -39.9403 -39.9403 -39.9187 -39.9187 -38.2091 -38.2091 -38.2084 -38.2084 -38.1843 -38.1843 -38.1840 -38.1840 -21.5212 -21.5212 -20.6926 -20.6926 -20.6895 -20.6895 2.7798 2.7798 2.7817 2.7817 3.2245 3.2245 3.2372 3.2372 3.2459 3.2459 8.1957 8.1957 13.5414 13.5414 13.9646 13.9646 13.9665 13.9665 14.9353 14.9353 14.9382 14.9382 15.4360 15.4360 15.5821 15.5821 15.6145 15.6145 16.4364 16.4364 16.6325 16.6325 16.6359 16.6359 17.8077 17.8077 17.8188 17.8188 18.4485 18.4485 18.4631 18.4631 20.4284 20.4284 22.5684 22.5684 22.6878 22.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1283 0.1283 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 3909 PWs) bands (ev): -74.2390 -74.2390 -74.2354 -74.2354 -47.1339 -47.1339 -39.9352 -39.9352 -39.9235 -39.9235 -38.2033 -38.2033 -38.2028 -38.2028 -38.1899 -38.1899 -38.1893 -38.1893 -21.5221 -21.5221 -20.6948 -20.6948 -20.6895 -20.6895 2.7830 2.7830 2.7863 2.7863 3.2276 3.2276 3.2398 3.2398 3.2546 3.2546 9.1219 9.1219 12.4540 12.4540 13.9801 13.9801 13.9851 13.9851 15.1123 15.1123 15.1440 15.1440 15.2122 15.2122 15.5584 15.5584 15.6260 15.6260 16.2524 16.2524 16.3278 16.3278 16.3940 16.3940 17.8362 17.8362 17.8534 17.8534 18.5144 18.5144 18.5184 18.5184 19.2969 19.2969 22.2458 22.2458 22.7667 22.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0178 0.0178 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3906 PWs) bands (ev): -74.2370 -74.2370 -74.2370 -74.2370 -47.1340 -47.1340 -39.9299 -39.9299 -39.9287 -39.9287 -38.1973 -38.1973 -38.1967 -38.1967 -38.1959 -38.1959 -38.1954 -38.1954 -21.5224 -21.5224 -20.6957 -20.6957 -20.6895 -20.6895 2.7843 2.7843 2.7881 2.7881 3.2289 3.2289 3.2410 3.2410 3.2582 3.2582 9.8092 9.8092 11.6430 11.6430 14.0036 14.0036 14.0105 14.0105 15.1368 15.1368 15.1867 15.1867 15.2374 15.2374 15.5932 15.5932 15.6754 15.6754 16.1190 16.1190 16.1920 16.1920 16.3511 16.3511 17.8239 17.8239 17.8455 17.8455 18.5684 18.5684 18.5737 18.5737 18.8136 18.8136 22.1763 22.1763 22.9354 22.9355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 3900 PWs) bands (ev): -74.2417 -74.2417 -74.2323 -74.2323 -47.1333 -47.1333 -39.9431 -39.9431 -39.9155 -39.9155 -38.2121 -38.2121 -38.2119 -38.2119 -38.1805 -38.1805 -38.1804 -38.1804 -21.5204 -21.5204 -20.6903 -20.6903 -20.6894 -20.6894 2.7765 2.7765 2.7771 2.7771 3.2214 3.2214 3.2347 3.2347 3.2373 3.2373 7.5698 7.5698 14.0472 14.0472 14.0479 14.0479 14.0960 14.0960 14.5929 14.5929 14.5988 14.5988 15.6823 15.6823 15.7007 15.7007 15.7364 15.7364 16.9376 16.9376 16.9844 16.9844 17.0021 17.0021 17.6235 17.6235 17.6433 17.6433 18.5127 18.5127 18.5187 18.5187 21.5714 21.5714 22.6302 22.6302 22.7161 22.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 3911 PWs) bands (ev): -74.2422 -74.2422 -74.2324 -74.2324 -47.1333 -47.1333 -39.9428 -39.9428 -39.9160 -39.9160 -38.2140 -38.2140 -38.2093 -38.2093 -38.1831 -38.1831 -38.1788 -38.1788 -21.5205 -21.5205 -20.6905 -20.6905 -20.6896 -20.6896 2.7758 2.7758 2.7786 2.7786 3.2214 3.2214 3.2363 3.2363 3.2371 3.2371 7.6410 7.6410 13.6629 13.6629 14.3664 14.3664 14.3727 14.3727 14.3796 14.3796 14.6423 14.6423 15.5043 15.5043 15.7858 15.7858 15.8073 15.8073 16.8364 16.8364 17.0599 17.0599 17.1041 17.1041 17.3034 17.3034 17.7500 17.7500 18.4542 18.4542 18.5147 18.5147 21.5281 21.5281 22.2001 22.2001 22.2480 22.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9111 0.9111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3936 PWs) bands (ev): -74.2416 -74.2416 -74.2344 -74.2344 -47.1336 -47.1336 -39.9409 -39.9409 -39.9183 -39.9183 -38.2136 -38.2136 -38.2052 -38.2052 -38.1876 -38.1876 -38.1796 -38.1796 -21.5212 -21.5212 -20.6922 -20.6922 -20.6897 -20.6897 2.7778 2.7778 2.7822 2.7822 3.2232 3.2232 3.2383 3.2383 3.2434 3.2434 8.1265 8.1265 13.3152 13.3152 14.2637 14.2637 14.2664 14.2664 14.7466 14.7466 14.9325 14.9325 15.2048 15.2048 15.7486 15.7486 15.8179 15.8179 16.5214 16.5214 16.6812 16.6812 16.7255 16.7255 17.4586 17.4586 17.9472 17.9472 18.3447 18.3447 18.4321 18.4321 20.7784 20.7784 21.5457 21.5457 21.7070 21.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 3924 PWs) bands (ev): -74.2396 -74.2396 -74.2356 -74.2356 -47.1338 -47.1338 -39.9368 -39.9368 -39.9222 -39.9222 -38.2102 -38.2102 -38.1993 -38.1993 -38.1933 -38.1933 -38.1829 -38.1829 -21.5220 -21.5220 -20.6942 -20.6942 -20.6899 -20.6899 2.7813 2.7813 2.7858 2.7858 3.2263 3.2263 3.2403 3.2403 3.2513 3.2513 8.9468 8.9468 12.7717 12.7717 13.9104 13.9104 14.2263 14.2263 14.9879 14.9879 15.0257 15.0257 15.2318 15.2318 15.5626 15.5626 15.8116 15.8116 16.2119 16.2119 16.3112 16.3112 16.5855 16.5855 17.6364 17.6364 17.9876 17.9876 18.3637 18.3637 18.4290 18.4290 19.5762 19.5762 21.2201 21.2201 21.3461 21.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 3945 PWs) bands (ev): -74.2387 -74.2387 -74.2377 -74.2377 -47.1340 -47.1340 -39.9318 -39.9318 -39.9276 -39.9276 -38.2048 -38.2048 -38.2000 -38.2000 -38.1929 -38.1929 -38.1885 -38.1885 -21.5225 -21.5225 -20.6955 -20.6955 -20.6901 -20.6901 2.7840 2.7840 2.7875 2.7875 3.2287 3.2287 3.2414 3.2414 3.2560 3.2560 9.7920 9.7920 11.9224 11.9224 13.7974 13.7974 14.1551 14.1551 15.0181 15.0181 15.1196 15.1196 15.2700 15.2700 15.6875 15.6875 15.7826 15.7826 16.0682 16.0682 16.1537 16.1537 16.4326 16.4326 17.7805 17.7805 17.8678 17.8678 18.4596 18.4596 18.5043 18.5043 18.8186 18.8186 20.9918 20.9918 21.3383 21.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5215 0.5215 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 3933 PWs) bands (ev): -74.2386 -74.2386 -74.2371 -74.2371 -47.1340 -47.1340 -39.9334 -39.9334 -39.9258 -39.9258 -38.2062 -38.2062 -38.1977 -38.1977 -38.1952 -38.1952 -38.1869 -38.1869 -21.5224 -21.5224 -20.6951 -20.6951 -20.6901 -20.6901 2.7837 2.7837 2.7871 2.7871 3.2287 3.2287 3.2409 3.2409 3.2551 3.2551 9.5564 9.5564 12.1928 12.1928 13.9065 13.9065 14.0066 14.0066 14.9599 14.9599 15.1685 15.1685 15.2616 15.2616 15.5911 15.5911 15.8471 15.8471 16.0777 16.0777 16.2115 16.2115 16.4283 16.4283 17.7114 17.7114 17.9439 17.9439 18.4188 18.4188 18.5365 18.5365 18.9917 18.9917 20.9129 20.9129 21.8006 21.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 3925 PWs) bands (ev): -74.2402 -74.2402 -74.2350 -74.2350 -47.1337 -47.1337 -39.9381 -39.9381 -39.9209 -39.9209 -38.2104 -38.2104 -38.2021 -38.2021 -38.1906 -38.1906 -38.1825 -38.1825 -21.5217 -21.5217 -20.6935 -20.6935 -20.6899 -20.6899 2.7808 2.7808 2.7844 2.7844 3.2261 3.2261 3.2390 3.2390 3.2492 3.2492 8.6467 8.6467 13.1239 13.1239 13.8738 13.8738 14.2162 14.2162 14.8386 14.8386 15.1858 15.1858 15.2156 15.2156 15.3881 15.3881 15.8603 15.8603 16.2762 16.2762 16.4727 16.4727 16.5299 16.5299 17.5433 17.5433 18.1177 18.1177 18.3839 18.3839 18.4095 18.4095 20.0084 20.0084 21.0977 21.0977 22.4436 22.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 3905 PWs) bands (ev): -74.2412 -74.2412 -74.2330 -74.2330 -47.1334 -47.1334 -39.9414 -39.9414 -39.9172 -39.9172 -38.2123 -38.2123 -38.2078 -38.2078 -38.1846 -38.1846 -38.1803 -38.1803 -21.5209 -21.5209 -20.6916 -20.6916 -20.6896 -20.6896 2.7778 2.7778 2.7804 2.7804 3.2231 3.2231 3.2365 3.2365 3.2419 3.2419 7.9222 7.9222 13.6784 13.6784 13.8721 13.8721 14.4461 14.4461 14.5670 14.5670 14.9068 14.9068 15.5035 15.5035 15.5192 15.5192 15.8289 15.8289 16.6293 16.6293 16.7574 16.7574 16.8021 16.8021 17.4256 17.4256 18.0107 18.0107 18.4280 18.4280 18.4421 18.4421 21.1203 21.1203 21.6401 21.6401 22.7703 22.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 3927 PWs) bands (ev): -74.2409 -74.2409 -74.2346 -74.2346 -47.1336 -47.1336 -39.9403 -39.9403 -39.9187 -39.9187 -38.2091 -38.2091 -38.2084 -38.2084 -38.1843 -38.1843 -38.1840 -38.1840 -21.5212 -21.5212 -20.6926 -20.6926 -20.6895 -20.6895 2.7798 2.7798 2.7817 2.7817 3.2245 3.2245 3.2372 3.2372 3.2459 3.2459 8.1957 8.1957 13.5414 13.5414 13.9646 13.9646 13.9665 13.9665 14.9353 14.9353 14.9382 14.9382 15.4360 15.4360 15.5821 15.5821 15.6145 15.6145 16.4364 16.4364 16.6325 16.6325 16.6359 16.6359 17.8077 17.8077 17.8188 17.8188 18.4485 18.4485 18.4631 18.4631 20.4284 20.4284 22.5684 22.5684 22.6878 22.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1283 0.1283 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 3936 PWs) bands (ev): -74.2416 -74.2416 -74.2344 -74.2344 -47.1336 -47.1336 -39.9409 -39.9409 -39.9183 -39.9183 -38.2136 -38.2136 -38.2052 -38.2052 -38.1876 -38.1876 -38.1796 -38.1796 -21.5212 -21.5212 -20.6922 -20.6922 -20.6897 -20.6897 2.7778 2.7778 2.7822 2.7822 3.2232 3.2232 3.2383 3.2383 3.2434 3.2434 8.1265 8.1265 13.3152 13.3152 14.2637 14.2637 14.2664 14.2664 14.7466 14.7466 14.9325 14.9325 15.2048 15.2048 15.7486 15.7486 15.8179 15.8179 16.5214 16.5214 16.6812 16.6812 16.7255 16.7255 17.4586 17.4586 17.9472 17.9472 18.3447 18.3447 18.4321 18.4321 20.7784 20.7784 21.5457 21.5457 21.7070 21.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 3928 PWs) bands (ev): -74.2406 -74.2406 -74.2350 -74.2350 -47.1337 -47.1337 -39.9400 -39.9400 -39.9192 -39.9192 -38.2160 -38.2160 -38.2004 -38.2004 -38.1920 -38.1920 -38.1773 -38.1773 -21.5216 -21.5216 -20.6931 -20.6931 -20.6899 -20.6899 2.7770 2.7770 2.7845 2.7845 3.2222 3.2222 3.2414 3.2414 3.2447 3.2447 8.4522 8.4522 12.9048 12.9048 14.6565 14.6565 14.6693 14.6693 14.6709 14.6709 14.8405 14.8405 14.8858 14.8858 15.9776 15.9776 16.0004 16.0004 16.4869 16.4869 16.5267 16.5267 16.6864 16.6864 17.2890 17.2890 17.8628 17.8628 18.1350 18.1350 18.3595 18.3595 20.3933 20.3933 20.8052 20.8052 20.8178 20.8178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3950 PWs) bands (ev): -74.2406 -74.2406 -74.2361 -74.2361 -47.1340 -47.1340 -39.9375 -39.9375 -39.9221 -39.9221 -38.2155 -38.2155 -38.1974 -38.1974 -38.1951 -38.1951 -38.1782 -38.1782 -21.5222 -21.5222 -20.6945 -20.6945 -20.6903 -20.6903 2.7787 2.7787 2.7865 2.7865 3.2235 3.2235 3.2419 3.2419 3.2502 3.2502 9.1047 9.1047 12.6007 12.6007 14.2128 14.2128 14.6580 14.6580 14.8020 14.8020 14.9673 14.9673 15.1475 15.1475 15.8468 15.8468 16.0576 16.0576 16.1628 16.1628 16.2339 16.2339 16.7196 16.7196 17.4155 17.4155 17.9349 17.9349 18.0499 18.0499 18.2494 18.2494 19.7006 19.7006 19.9016 19.9016 20.1839 20.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3940 PWs) bands (ev): -74.2395 -74.2395 -74.2365 -74.2365 -47.1341 -47.1341 -39.9334 -39.9334 -39.9260 -39.9260 -38.2118 -38.2118 -38.2028 -38.2028 -38.1897 -38.1897 -38.1817 -38.1817 -21.5227 -21.5227 -20.6952 -20.6952 -20.6909 -20.6909 2.7820 2.7820 2.7871 2.7871 3.2266 3.2266 3.2422 3.2422 3.2534 3.2534 9.8547 9.8547 12.3530 12.3530 13.5580 13.5580 14.5725 14.5725 14.7774 14.7774 15.0699 15.0699 15.4884 15.4884 15.6027 15.6027 15.8840 15.8840 16.0737 16.0737 16.1609 16.1609 16.6204 16.6204 17.6435 17.6435 17.8746 17.8746 18.2177 18.2177 18.3231 18.3231 18.8398 18.8398 19.5860 19.5860 19.9146 19.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 3939 PWs) bands (ev): -74.2384 -74.2384 -74.2376 -74.2376 -47.1341 -47.1341 -39.9306 -39.9306 -39.9288 -39.9288 -38.2076 -38.2076 -38.2054 -38.2054 -38.1875 -38.1875 -38.1856 -38.1856 -21.5228 -21.5228 -20.6950 -20.6950 -20.6912 -20.6912 2.7844 2.7844 2.7864 2.7864 3.2290 3.2290 3.2421 3.2421 3.2534 3.2534 10.0226 10.0226 12.3955 12.3955 13.3355 13.3355 14.2981 14.2981 14.7113 14.7113 15.0924 15.0924 15.5246 15.5246 15.7742 15.7742 15.8658 15.8658 15.9908 15.9908 16.1916 16.1916 16.4092 16.4092 17.7183 17.7183 17.8592 17.8592 18.2128 18.2128 18.5670 18.5670 18.7876 18.7876 19.4694 19.4694 20.3164 20.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 3943 PWs) bands (ev): -74.2395 -74.2395 -74.2368 -74.2368 -47.1340 -47.1340 -39.9349 -39.9349 -39.9245 -39.9245 -38.2101 -38.2101 -38.1982 -38.1982 -38.1949 -38.1949 -38.1831 -38.1831 -21.5224 -21.5224 -20.6944 -20.6944 -20.6908 -20.6908 2.7829 2.7829 2.7863 2.7863 3.2284 3.2284 3.2410 3.2410 3.2517 3.2517 9.3707 9.3707 12.7882 12.7882 13.7654 13.7654 14.0065 14.0065 14.7136 14.7136 15.1730 15.1730 15.4013 15.4013 15.5536 15.5536 15.8566 15.8566 16.1714 16.1714 16.2683 16.2683 16.3963 16.3963 17.5582 17.5582 18.0819 18.0819 18.2918 18.2918 18.4794 18.4794 19.5188 19.5188 19.7368 19.7368 21.3284 21.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 3925 PWs) bands (ev): -74.2402 -74.2402 -74.2350 -74.2350 -47.1337 -47.1337 -39.9381 -39.9381 -39.9209 -39.9209 -38.2104 -38.2104 -38.2021 -38.2021 -38.1906 -38.1906 -38.1825 -38.1825 -21.5217 -21.5217 -20.6935 -20.6935 -20.6899 -20.6899 2.7808 2.7808 2.7844 2.7844 3.2261 3.2261 3.2390 3.2390 3.2492 3.2492 8.6467 8.6467 13.1239 13.1239 13.8738 13.8738 14.2162 14.2162 14.8386 14.8386 15.1858 15.1858 15.2156 15.2156 15.3881 15.3881 15.8603 15.8603 16.2762 16.2762 16.4727 16.4727 16.5299 16.5299 17.5433 17.5433 18.1177 18.1177 18.3839 18.3839 18.4095 18.4095 20.0084 20.0084 21.0977 21.0977 22.4436 22.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 3909 PWs) bands (ev): -74.2390 -74.2390 -74.2354 -74.2354 -47.1339 -47.1339 -39.9352 -39.9352 -39.9235 -39.9235 -38.2033 -38.2033 -38.2028 -38.2028 -38.1899 -38.1899 -38.1893 -38.1893 -21.5221 -21.5221 -20.6948 -20.6948 -20.6895 -20.6895 2.7830 2.7830 2.7863 2.7863 3.2276 3.2276 3.2398 3.2398 3.2546 3.2546 9.1219 9.1219 12.4540 12.4540 13.9801 13.9801 13.9851 13.9851 15.1123 15.1123 15.1440 15.1440 15.2122 15.2122 15.5584 15.5584 15.6260 15.6260 16.2524 16.2524 16.3278 16.3278 16.3940 16.3940 17.8362 17.8362 17.8534 17.8534 18.5144 18.5144 18.5184 18.5184 19.2969 19.2969 22.2458 22.2458 22.7667 22.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0178 0.0178 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 3924 PWs) bands (ev): -74.2396 -74.2396 -74.2356 -74.2356 -47.1338 -47.1338 -39.9368 -39.9368 -39.9222 -39.9222 -38.2102 -38.2102 -38.1993 -38.1993 -38.1933 -38.1933 -38.1829 -38.1829 -21.5220 -21.5220 -20.6942 -20.6942 -20.6899 -20.6899 2.7813 2.7813 2.7858 2.7858 3.2263 3.2263 3.2403 3.2403 3.2513 3.2513 8.9468 8.9468 12.7717 12.7717 13.9104 13.9104 14.2263 14.2263 14.9879 14.9879 15.0257 15.0257 15.2318 15.2318 15.5626 15.5626 15.8116 15.8116 16.2119 16.2119 16.3112 16.3112 16.5855 16.5855 17.6364 17.6364 17.9876 17.9876 18.3637 18.3637 18.4290 18.4290 19.5762 19.5762 21.2201 21.2201 21.3461 21.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 3950 PWs) bands (ev): -74.2406 -74.2406 -74.2361 -74.2361 -47.1340 -47.1340 -39.9375 -39.9375 -39.9221 -39.9221 -38.2155 -38.2155 -38.1974 -38.1974 -38.1951 -38.1951 -38.1782 -38.1782 -21.5222 -21.5222 -20.6945 -20.6945 -20.6903 -20.6903 2.7787 2.7787 2.7865 2.7865 3.2235 3.2235 3.2419 3.2419 3.2502 3.2502 9.1047 9.1047 12.6007 12.6007 14.2128 14.2128 14.6580 14.6580 14.8020 14.8020 14.9673 14.9673 15.1475 15.1475 15.8468 15.8468 16.0576 16.0576 16.1628 16.1628 16.2339 16.2339 16.7196 16.7196 17.4155 17.4155 17.9349 17.9349 18.0499 18.0499 18.2494 18.2494 19.7006 19.7006 19.9016 19.9016 20.1839 20.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 3960 PWs) bands (ev): -74.2397 -74.2397 -74.2375 -74.2375 -47.1341 -47.1341 -39.9372 -39.9372 -39.9227 -39.9227 -38.2181 -38.2181 -38.2010 -38.2010 -38.1914 -38.1914 -38.1759 -38.1759 -21.5226 -21.5226 -20.6955 -20.6955 -20.6903 -20.6903 2.7774 2.7774 2.7870 2.7870 3.2218 3.2218 3.2406 3.2406 3.2540 3.2540 9.5401 9.5401 12.3268 12.3268 14.2123 14.2123 14.7836 14.7836 15.0185 15.0185 15.0575 15.0575 15.0596 15.0596 15.9272 15.9272 15.9600 15.9600 16.3634 16.3634 16.4003 16.4003 16.7355 16.7355 17.2739 17.2739 17.7380 17.7380 17.8054 17.8054 18.0538 18.0538 19.2386 19.2386 19.3989 19.3989 19.4009 19.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9612 0.9612 0.1486 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 3951 PWs) bands (ev): -74.2395 -74.2395 -74.2371 -74.2371 -47.1342 -47.1342 -39.9351 -39.9351 -39.9246 -39.9246 -38.2170 -38.2170 -38.2042 -38.2042 -38.1879 -38.1879 -38.1770 -38.1770 -21.5229 -21.5229 -20.6959 -20.6959 -20.6907 -20.6907 2.7788 2.7788 2.7871 2.7871 3.2231 3.2231 3.2402 3.2402 3.2559 3.2559 10.0397 10.0397 12.2702 12.2702 13.8168 13.8168 14.5715 14.5715 15.0865 15.0865 15.1656 15.1656 15.3594 15.3594 15.6561 15.6561 15.7414 15.7414 16.3462 16.3462 16.4076 16.4076 16.7398 16.7398 17.4573 17.4573 17.8180 17.8180 17.9092 17.9092 17.9395 17.9395 18.8196 18.8196 18.9482 18.9482 18.9938 18.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0648 0.0648 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3927 PWs) bands (ev): -74.2380 -74.2380 -74.2373 -74.2373 -47.1342 -47.1342 -39.9321 -39.9321 -39.9271 -39.9271 -38.2126 -38.2126 -38.2061 -38.2061 -38.1858 -38.1858 -38.1810 -38.1810 -21.5230 -21.5230 -20.6954 -20.6954 -20.6914 -20.6914 2.7822 2.7822 2.7866 2.7866 3.2265 3.2265 3.2414 3.2414 3.2544 3.2544 10.2419 10.2419 12.5770 12.5770 13.1579 13.1579 14.5353 14.5353 14.7797 14.7797 15.0763 15.0763 15.5870 15.5870 15.7124 15.7124 15.7491 15.7491 16.1611 16.1611 16.2668 16.2668 16.5032 16.5032 17.6489 17.6489 17.7944 17.7944 17.9472 17.9472 18.6649 18.6649 18.7943 18.7943 18.8287 18.8287 19.0042 19.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2822 0.2822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3939 PWs) bands (ev): -74.2384 -74.2384 -74.2376 -74.2376 -47.1341 -47.1341 -39.9306 -39.9306 -39.9288 -39.9288 -38.2076 -38.2076 -38.2054 -38.2054 -38.1875 -38.1875 -38.1856 -38.1856 -21.5228 -21.5228 -20.6950 -20.6950 -20.6912 -20.6912 2.7844 2.7844 2.7864 2.7864 3.2290 3.2290 3.2421 3.2421 3.2534 3.2534 10.0226 10.0226 12.3955 12.3955 13.3355 13.3355 14.2981 14.2981 14.7113 14.7113 15.0924 15.0924 15.5246 15.5246 15.7742 15.7742 15.8658 15.8658 15.9908 15.9908 16.1916 16.1916 16.4092 16.4092 17.7183 17.7183 17.8592 17.8592 18.2128 18.2128 18.5670 18.5670 18.7876 18.7876 19.4694 19.4694 20.3164 20.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 3933 PWs) bands (ev): -74.2386 -74.2386 -74.2371 -74.2371 -47.1340 -47.1340 -39.9334 -39.9334 -39.9258 -39.9258 -38.2062 -38.2062 -38.1977 -38.1977 -38.1952 -38.1952 -38.1869 -38.1869 -21.5224 -21.5224 -20.6951 -20.6951 -20.6901 -20.6901 2.7837 2.7837 2.7871 2.7871 3.2287 3.2287 3.2409 3.2409 3.2551 3.2551 9.5564 9.5564 12.1928 12.1928 13.9065 13.9065 14.0066 14.0066 14.9599 14.9599 15.1685 15.1685 15.2616 15.2616 15.5911 15.5911 15.8471 15.8471 16.0777 16.0777 16.2115 16.2115 16.4283 16.4283 17.7114 17.7114 17.9439 17.9439 18.4188 18.4188 18.5365 18.5365 18.9917 18.9917 20.9129 20.9129 21.8006 21.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3906 PWs) bands (ev): -74.2370 -74.2370 -74.2370 -74.2370 -47.1340 -47.1340 -39.9299 -39.9299 -39.9287 -39.9287 -38.1973 -38.1973 -38.1967 -38.1967 -38.1959 -38.1959 -38.1954 -38.1954 -21.5224 -21.5224 -20.6957 -20.6957 -20.6895 -20.6895 2.7843 2.7843 2.7881 2.7881 3.2289 3.2289 3.2410 3.2410 3.2582 3.2582 9.8092 9.8092 11.6430 11.6430 14.0036 14.0036 14.0105 14.0105 15.1368 15.1368 15.1867 15.1867 15.2374 15.2374 15.5932 15.5932 15.6754 15.6754 16.1190 16.1190 16.1920 16.1920 16.3511 16.3511 17.8239 17.8239 17.8455 17.8455 18.5684 18.5684 18.5737 18.5737 18.8136 18.8136 22.1763 22.1763 22.9354 22.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 3945 PWs) bands (ev): -74.2387 -74.2387 -74.2377 -74.2377 -47.1340 -47.1340 -39.9318 -39.9318 -39.9276 -39.9276 -38.2048 -38.2048 -38.2000 -38.2000 -38.1929 -38.1929 -38.1885 -38.1885 -21.5225 -21.5225 -20.6955 -20.6955 -20.6901 -20.6901 2.7840 2.7840 2.7875 2.7875 3.2287 3.2287 3.2414 3.2414 3.2560 3.2560 9.7920 9.7920 11.9224 11.9224 13.7974 13.7974 14.1551 14.1551 15.0181 15.0181 15.1196 15.1196 15.2700 15.2700 15.6875 15.6875 15.7826 15.7826 16.0682 16.0682 16.1537 16.1537 16.4326 16.4326 17.7805 17.7805 17.8678 17.8678 18.4596 18.4596 18.5043 18.5043 18.8186 18.8186 20.9918 20.9918 21.3383 21.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5215 0.5215 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 3940 PWs) bands (ev): -74.2395 -74.2395 -74.2365 -74.2365 -47.1341 -47.1341 -39.9334 -39.9334 -39.9260 -39.9260 -38.2118 -38.2118 -38.2028 -38.2028 -38.1897 -38.1897 -38.1817 -38.1817 -21.5227 -21.5227 -20.6952 -20.6952 -20.6909 -20.6909 2.7820 2.7820 2.7871 2.7871 3.2266 3.2266 3.2422 3.2422 3.2534 3.2534 9.8547 9.8547 12.3530 12.3530 13.5580 13.5580 14.5725 14.5725 14.7774 14.7774 15.0699 15.0699 15.4884 15.4884 15.6027 15.6027 15.8840 15.8840 16.0737 16.0737 16.1609 16.1609 16.6204 16.6204 17.6435 17.6435 17.8746 17.8746 18.2177 18.2177 18.3231 18.3231 18.8398 18.8398 19.5860 19.5860 19.9146 19.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 3951 PWs) bands (ev): -74.2395 -74.2395 -74.2371 -74.2371 -47.1342 -47.1342 -39.9351 -39.9351 -39.9246 -39.9246 -38.2170 -38.2170 -38.2042 -38.2042 -38.1879 -38.1879 -38.1770 -38.1770 -21.5229 -21.5229 -20.6959 -20.6959 -20.6907 -20.6907 2.7788 2.7788 2.7871 2.7871 3.2231 3.2231 3.2402 3.2402 3.2559 3.2559 10.0397 10.0397 12.2702 12.2702 13.8168 13.8168 14.5715 14.5715 15.0865 15.0865 15.1656 15.1656 15.3594 15.3594 15.6561 15.6561 15.7414 15.7414 16.3462 16.3462 16.4076 16.4076 16.7398 16.7398 17.4573 17.4573 17.8180 17.8180 17.9092 17.9092 17.9395 17.9395 18.8196 18.8196 18.9482 18.9482 18.9938 18.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0648 0.0648 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3940 PWs) bands (ev): -74.2404 -74.2404 -74.2356 -74.2356 -47.1343 -47.1343 -39.9352 -39.9352 -39.9244 -39.9244 -38.2184 -38.2184 -38.2049 -38.2049 -38.1869 -38.1869 -38.1755 -38.1755 -21.5230 -21.5230 -20.6964 -20.6964 -20.6904 -20.6904 2.7774 2.7774 2.7870 2.7870 3.2215 3.2215 3.2389 3.2389 3.2579 3.2579 10.1572 10.1572 12.1419 12.1419 13.9773 13.9773 14.4746 14.4746 15.2056 15.2056 15.3656 15.3656 15.4018 15.4018 15.5352 15.5352 15.6022 15.6022 16.6799 16.6799 16.7086 16.7086 16.7921 16.7921 17.2761 17.2761 17.5356 17.5356 17.7575 17.7575 17.8255 17.8255 18.7017 18.7017 18.7042 18.7042 18.9173 18.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8549 0.8549 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3936 PWs) bands (ev): -74.2416 -74.2416 -74.2344 -74.2344 -47.1336 -47.1336 -39.9409 -39.9409 -39.9183 -39.9183 -38.2136 -38.2136 -38.2052 -38.2052 -38.1876 -38.1876 -38.1796 -38.1796 -21.5212 -21.5212 -20.6922 -20.6922 -20.6897 -20.6897 2.7778 2.7778 2.7822 2.7822 3.2232 3.2232 3.2383 3.2383 3.2434 3.2434 8.1265 8.1265 13.3152 13.3152 14.2637 14.2637 14.2664 14.2664 14.7466 14.7466 14.9325 14.9325 15.2048 15.2048 15.7486 15.7486 15.8179 15.8179 16.5214 16.5214 16.6812 16.6812 16.7255 16.7255 17.4586 17.4586 17.9472 17.9472 18.3447 18.3447 18.4321 18.4321 20.7784 20.7784 21.5457 21.5457 21.7070 21.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3905 PWs) bands (ev): -74.2412 -74.2412 -74.2330 -74.2330 -47.1334 -47.1334 -39.9414 -39.9414 -39.9172 -39.9172 -38.2123 -38.2123 -38.2078 -38.2078 -38.1846 -38.1846 -38.1803 -38.1803 -21.5209 -21.5209 -20.6916 -20.6916 -20.6896 -20.6896 2.7778 2.7778 2.7804 2.7804 3.2231 3.2231 3.2365 3.2365 3.2419 3.2419 7.9222 7.9222 13.6784 13.6784 13.8721 13.8721 14.4461 14.4461 14.5670 14.5670 14.9068 14.9068 15.5035 15.5035 15.5192 15.5192 15.8289 15.8289 16.6293 16.6293 16.7574 16.7574 16.8021 16.8021 17.4256 17.4256 18.0107 18.0107 18.4280 18.4280 18.4421 18.4421 21.1203 21.1203 21.6401 21.6401 22.7703 22.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 3947 PWs) bands (ev): -74.2408 -74.2408 -74.2357 -74.2357 -47.1338 -47.1338 -39.9385 -39.9385 -39.9209 -39.9209 -38.2135 -38.2135 -38.1997 -38.1997 -38.1931 -38.1931 -38.1800 -38.1800 -21.5218 -21.5218 -20.6935 -20.6935 -20.6901 -20.6901 2.7794 2.7794 2.7851 2.7851 3.2247 3.2247 3.2407 3.2407 3.2479 3.2479 8.7043 8.7043 12.9510 12.9510 14.1723 14.1723 14.3827 14.3827 14.7321 14.7321 15.0642 15.0642 15.1775 15.1775 15.5635 15.5635 15.9796 15.9796 16.2874 16.2874 16.3871 16.3871 16.6195 16.6195 17.4326 17.4326 18.1497 18.1497 18.1928 18.1928 18.3421 18.3421 20.2873 20.2873 20.4531 20.4531 20.9305 20.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 3938 PWs) bands (ev): -74.2393 -74.2393 -74.2367 -74.2367 -47.1340 -47.1340 -39.9345 -39.9345 -39.9248 -39.9248 -38.2108 -38.2108 -38.1995 -38.1995 -38.1933 -38.1933 -38.1824 -38.1824 -21.5225 -21.5225 -20.6947 -20.6947 -20.6907 -20.6907 2.7824 2.7824 2.7868 2.7868 3.2273 3.2273 3.2422 3.2422 3.2521 3.2521 9.5112 9.5112 12.5470 12.5470 13.7336 13.7336 14.2472 14.2472 14.7883 14.7883 15.2364 15.2364 15.3131 15.3131 15.5142 15.5142 15.9953 15.9953 16.0679 16.0679 16.1860 16.1860 16.5352 16.5352 17.5962 17.5962 17.9955 17.9955 18.3077 18.3077 18.3799 18.3799 19.1643 19.1643 20.0326 20.0326 20.3994 20.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 3956 PWs) bands (ev): -74.2385 -74.2385 -74.2385 -74.2385 -47.1341 -47.1341 -39.9304 -39.9304 -39.9292 -39.9292 -38.2068 -38.2068 -38.2051 -38.2051 -38.1874 -38.1874 -38.1872 -38.1872 -21.5227 -21.5227 -20.6952 -20.6952 -20.6910 -20.6910 2.7843 2.7843 2.7867 2.7867 3.2286 3.2286 3.2426 3.2426 3.2538 3.2538 10.0270 10.0270 12.1583 12.1583 13.4984 13.4984 14.2948 14.2948 14.7963 14.7963 15.2388 15.2388 15.2659 15.2659 15.7639 15.7639 15.9195 15.9195 16.0060 16.0060 16.1119 16.1119 16.4660 16.4660 17.7797 17.7797 17.8168 17.8168 18.3531 18.3531 18.4212 18.4212 18.7339 18.7339 20.0054 20.0054 20.0328 20.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5355 0.5355 0.0702 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 3924 PWs) bands (ev): -74.2396 -74.2396 -74.2356 -74.2356 -47.1338 -47.1338 -39.9368 -39.9368 -39.9222 -39.9222 -38.2102 -38.2102 -38.1993 -38.1993 -38.1933 -38.1933 -38.1829 -38.1829 -21.5220 -21.5220 -20.6942 -20.6942 -20.6899 -20.6899 2.7813 2.7813 2.7858 2.7858 3.2263 3.2263 3.2403 3.2403 3.2513 3.2513 8.9468 8.9468 12.7717 12.7717 13.9104 13.9104 14.2263 14.2263 14.9879 14.9879 15.0257 15.0257 15.2318 15.2318 15.5626 15.5626 15.8116 15.8116 16.2119 16.2119 16.3112 16.3112 16.5855 16.5855 17.6364 17.6364 17.9876 17.9876 18.3637 18.3637 18.4290 18.4290 19.5762 19.5762 21.2201 21.2201 21.3461 21.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 3925 PWs) bands (ev): -74.2402 -74.2402 -74.2350 -74.2350 -47.1337 -47.1337 -39.9381 -39.9381 -39.9209 -39.9209 -38.2104 -38.2104 -38.2021 -38.2021 -38.1906 -38.1906 -38.1825 -38.1825 -21.5217 -21.5217 -20.6935 -20.6935 -20.6899 -20.6899 2.7808 2.7808 2.7844 2.7844 3.2261 3.2261 3.2390 3.2390 3.2492 3.2492 8.6467 8.6467 13.1239 13.1239 13.8738 13.8738 14.2162 14.2162 14.8386 14.8386 15.1858 15.1858 15.2156 15.2156 15.3881 15.3881 15.8603 15.8603 16.2762 16.2762 16.4727 16.4727 16.5299 16.5299 17.5433 17.5433 18.1177 18.1177 18.3839 18.3839 18.4095 18.4095 20.0084 20.0084 21.0977 21.0977 22.4436 22.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 3947 PWs) bands (ev): -74.2408 -74.2408 -74.2357 -74.2357 -47.1338 -47.1338 -39.9385 -39.9385 -39.9209 -39.9209 -38.2135 -38.2135 -38.1997 -38.1997 -38.1931 -38.1931 -38.1800 -38.1800 -21.5218 -21.5218 -20.6935 -20.6935 -20.6901 -20.6901 2.7794 2.7794 2.7851 2.7851 3.2247 3.2247 3.2407 3.2407 3.2479 3.2479 8.7043 8.7043 12.9510 12.9510 14.1723 14.1723 14.3827 14.3827 14.7321 14.7321 15.0642 15.0642 15.1775 15.1775 15.5635 15.5635 15.9796 15.9796 16.2874 16.2874 16.3871 16.3871 16.6195 16.6195 17.4326 17.4326 18.1497 18.1497 18.1928 18.1928 18.3421 18.3421 20.2873 20.2873 20.4531 20.4531 20.9305 20.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 3950 PWs) bands (ev): -74.2406 -74.2406 -74.2361 -74.2361 -47.1340 -47.1340 -39.9375 -39.9375 -39.9221 -39.9221 -38.2155 -38.2155 -38.1974 -38.1974 -38.1951 -38.1951 -38.1782 -38.1782 -21.5222 -21.5222 -20.6945 -20.6945 -20.6903 -20.6903 2.7787 2.7787 2.7865 2.7865 3.2235 3.2235 3.2419 3.2419 3.2502 3.2502 9.1047 9.1047 12.6007 12.6007 14.2128 14.2128 14.6580 14.6580 14.8020 14.8020 14.9673 14.9673 15.1475 15.1475 15.8468 15.8468 16.0576 16.0576 16.1628 16.1628 16.2339 16.2339 16.7196 16.7196 17.4155 17.4155 17.9349 17.9349 18.0499 18.0499 18.2494 18.2494 19.7006 19.7006 19.9016 19.9016 20.1839 20.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3967 PWs) bands (ev): -74.2403 -74.2403 -74.2373 -74.2373 -47.1341 -47.1341 -39.9354 -39.9354 -39.9245 -39.9245 -38.2152 -38.2152 -38.2022 -38.2022 -38.1905 -38.1905 -38.1788 -38.1788 -21.5227 -21.5227 -20.6952 -20.6952 -20.6908 -20.6908 2.7800 2.7800 2.7870 2.7870 3.2244 3.2244 3.2421 3.2421 3.2529 3.2529 9.7139 9.7139 12.4310 12.4310 13.8468 13.8468 14.5725 14.5725 14.8421 14.8421 15.1922 15.1922 15.2757 15.2757 15.6536 15.6536 15.9183 15.9183 16.1301 16.1301 16.3109 16.3109 16.6539 16.6539 17.5166 17.5166 17.9146 17.9146 18.0442 18.0442 18.1521 18.1521 19.1158 19.1158 19.3152 19.3152 19.3924 19.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3955 PWs) bands (ev): -74.2391 -74.2391 -74.2378 -74.2378 -47.1342 -47.1342 -39.9320 -39.9320 -39.9277 -39.9277 -38.2119 -38.2119 -38.2063 -38.2063 -38.1862 -38.1862 -38.1819 -38.1819 -21.5229 -21.5229 -20.6952 -20.6952 -20.6916 -20.6916 2.7829 2.7829 2.7864 2.7864 3.2264 3.2264 3.2433 3.2433 3.2529 3.2529 10.1870 10.1870 12.5461 12.5461 13.2562 13.2562 14.4747 14.4747 14.7734 14.7734 15.1784 15.1784 15.4759 15.4759 15.5791 15.5791 15.8427 15.8427 16.0562 16.0562 16.3077 16.3077 16.5496 16.5496 17.6822 17.6822 17.8156 17.8156 18.1398 18.1398 18.3887 18.3887 18.6803 18.6803 19.0173 19.0173 19.0628 19.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3959 PWs) bands (ev): -74.2393 -74.2393 -74.2377 -74.2377 -47.1342 -47.1342 -39.9314 -39.9314 -39.9283 -39.9283 -38.2098 -38.2098 -38.2060 -38.2060 -38.1870 -38.1870 -38.1836 -38.1836 -21.5229 -21.5229 -20.6949 -20.6949 -20.6916 -20.6916 2.7841 2.7841 2.7861 2.7861 3.2277 3.2277 3.2438 3.2438 3.2519 3.2519 10.0751 10.0751 12.6685 12.6685 13.1588 13.1588 14.3685 14.3685 14.6746 14.6746 15.1955 15.1955 15.4787 15.4787 15.5856 15.5856 15.9478 15.9478 16.0381 16.0381 16.2703 16.2703 16.4150 16.4150 17.6853 17.6853 17.8547 17.8547 18.2301 18.2301 18.4689 18.4689 18.8122 18.8122 19.0842 19.0842 19.5428 19.5428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 3938 PWs) bands (ev): -74.2393 -74.2393 -74.2367 -74.2367 -47.1340 -47.1340 -39.9345 -39.9345 -39.9248 -39.9248 -38.2108 -38.2108 -38.1995 -38.1995 -38.1933 -38.1933 -38.1824 -38.1824 -21.5225 -21.5225 -20.6947 -20.6947 -20.6907 -20.6907 2.7824 2.7824 2.7868 2.7868 3.2273 3.2273 3.2422 3.2422 3.2521 3.2521 9.5112 9.5112 12.5470 12.5470 13.7336 13.7336 14.2472 14.2472 14.7883 14.7883 15.2364 15.2364 15.3131 15.3131 15.5142 15.5142 15.9953 15.9953 16.0679 16.0679 16.1860 16.1860 16.5352 16.5352 17.5962 17.5962 17.9955 17.9955 18.3077 18.3077 18.3799 18.3799 19.1643 19.1643 20.0326 20.0326 20.3994 20.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 3945 PWs) bands (ev): -74.2387 -74.2387 -74.2377 -74.2377 -47.1340 -47.1340 -39.9318 -39.9318 -39.9276 -39.9276 -38.2048 -38.2048 -38.2000 -38.2000 -38.1929 -38.1929 -38.1885 -38.1885 -21.5225 -21.5225 -20.6955 -20.6955 -20.6901 -20.6901 2.7840 2.7840 2.7875 2.7875 3.2287 3.2287 3.2414 3.2414 3.2560 3.2560 9.7920 9.7920 11.9224 11.9224 13.7974 13.7974 14.1551 14.1551 15.0181 15.0181 15.1196 15.1196 15.2700 15.2700 15.6875 15.6875 15.7826 15.7826 16.0682 16.0682 16.1537 16.1537 16.4326 16.4326 17.7805 17.7805 17.8678 17.8678 18.4596 18.4596 18.5043 18.5043 18.8186 18.8186 20.9918 20.9918 21.3383 21.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5215 0.5215 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 3933 PWs) bands (ev): -74.2386 -74.2386 -74.2371 -74.2371 -47.1340 -47.1340 -39.9334 -39.9334 -39.9258 -39.9258 -38.2062 -38.2062 -38.1977 -38.1977 -38.1952 -38.1952 -38.1869 -38.1869 -21.5224 -21.5224 -20.6951 -20.6951 -20.6901 -20.6901 2.7837 2.7837 2.7871 2.7871 3.2287 3.2287 3.2409 3.2409 3.2551 3.2551 9.5564 9.5564 12.1928 12.1928 13.9065 13.9065 14.0066 14.0066 14.9599 14.9599 15.1685 15.1685 15.2616 15.2616 15.5911 15.5911 15.8471 15.8471 16.0777 16.0777 16.2115 16.2115 16.4283 16.4283 17.7114 17.7114 17.9439 17.9439 18.4188 18.4188 18.5365 18.5365 18.9917 18.9917 20.9129 20.9129 21.8006 21.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 3938 PWs) bands (ev): -74.2393 -74.2393 -74.2367 -74.2367 -47.1340 -47.1340 -39.9345 -39.9345 -39.9248 -39.9248 -38.2108 -38.2108 -38.1995 -38.1995 -38.1933 -38.1933 -38.1824 -38.1824 -21.5225 -21.5225 -20.6947 -20.6947 -20.6907 -20.6907 2.7824 2.7824 2.7868 2.7868 3.2273 3.2273 3.2422 3.2422 3.2522 3.2522 9.5112 9.5112 12.5470 12.5470 13.7336 13.7336 14.2472 14.2472 14.7883 14.7883 15.2364 15.2364 15.3131 15.3131 15.5142 15.5142 15.9953 15.9953 16.0679 16.0679 16.1860 16.1860 16.5352 16.5352 17.5962 17.5962 17.9955 17.9955 18.3077 18.3077 18.3799 18.3799 19.1643 19.1643 20.0326 20.0326 20.3994 20.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 3967 PWs) bands (ev): -74.2403 -74.2403 -74.2373 -74.2373 -47.1341 -47.1341 -39.9354 -39.9354 -39.9245 -39.9245 -38.2152 -38.2152 -38.2022 -38.2022 -38.1905 -38.1905 -38.1788 -38.1788 -21.5227 -21.5227 -20.6952 -20.6952 -20.6908 -20.6908 2.7800 2.7800 2.7870 2.7870 3.2244 3.2244 3.2421 3.2421 3.2529 3.2529 9.7139 9.7139 12.4310 12.4310 13.8468 13.8468 14.5725 14.5725 14.8421 14.8421 15.1922 15.1922 15.2757 15.2757 15.6536 15.6536 15.9183 15.9183 16.1301 16.1301 16.3109 16.3109 16.6539 16.6539 17.5166 17.5166 17.9146 17.9146 18.0442 18.0442 18.1521 18.1521 19.1158 19.1158 19.3152 19.3152 19.3924 19.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3951 PWs) bands (ev): -74.2395 -74.2395 -74.2371 -74.2371 -47.1342 -47.1342 -39.9351 -39.9351 -39.9246 -39.9246 -38.2170 -38.2170 -38.2042 -38.2042 -38.1879 -38.1879 -38.1770 -38.1770 -21.5229 -21.5229 -20.6959 -20.6959 -20.6907 -20.6907 2.7788 2.7788 2.7871 2.7871 3.2231 3.2231 3.2402 3.2402 3.2559 3.2559 10.0397 10.0397 12.2702 12.2702 13.8168 13.8168 14.5715 14.5715 15.0865 15.0865 15.1656 15.1656 15.3594 15.3594 15.6561 15.6561 15.7414 15.7414 16.3462 16.3462 16.4076 16.4076 16.7398 16.7398 17.4573 17.4573 17.8180 17.8180 17.9092 17.9092 17.9395 17.9395 18.8196 18.8196 18.9482 18.9482 18.9938 18.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0648 0.0648 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3946 PWs) bands (ev): -74.2392 -74.2392 -74.2371 -74.2371 -47.1343 -47.1343 -39.9338 -39.9338 -39.9258 -39.9258 -38.2158 -38.2158 -38.2057 -38.2057 -38.1863 -38.1863 -38.1782 -38.1782 -21.5230 -21.5230 -20.6958 -20.6958 -20.6911 -20.6911 2.7801 2.7801 2.7868 2.7868 3.2240 3.2240 3.2409 3.2409 3.2556 3.2556 10.2335 10.2335 12.3565 12.3565 13.6151 13.6151 14.4254 14.4254 15.1340 15.1340 15.1786 15.1786 15.4349 15.4349 15.5975 15.5975 15.6440 15.6440 16.1668 16.1668 16.5427 16.5427 16.6562 16.6562 17.6080 17.6080 17.8174 17.8174 17.9547 17.9547 18.0113 18.0113 18.5983 18.5983 18.7755 18.7755 18.8311 18.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0675 0.0675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3955 PWs) bands (ev): -74.2391 -74.2391 -74.2378 -74.2378 -47.1342 -47.1342 -39.9320 -39.9320 -39.9277 -39.9277 -38.2119 -38.2119 -38.2063 -38.2063 -38.1862 -38.1862 -38.1819 -38.1819 -21.5229 -21.5229 -20.6952 -20.6952 -20.6916 -20.6916 2.7829 2.7829 2.7864 2.7864 3.2264 3.2264 3.2433 3.2433 3.2529 3.2529 10.1870 10.1870 12.5461 12.5461 13.2562 13.2562 14.4747 14.4747 14.7734 14.7734 15.1784 15.1784 15.4759 15.4759 15.5791 15.5791 15.8427 15.8427 16.0562 16.0562 16.3077 16.3077 16.5496 16.5496 17.6822 17.6822 17.8156 17.8156 18.1398 18.1398 18.3887 18.3887 18.6803 18.6803 19.0173 19.0173 19.0628 19.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.0000 ( 3956 PWs) bands (ev): -74.2385 -74.2385 -74.2385 -74.2385 -47.1341 -47.1341 -39.9304 -39.9304 -39.9292 -39.9292 -38.2068 -38.2068 -38.2051 -38.2051 -38.1874 -38.1874 -38.1872 -38.1872 -21.5227 -21.5227 -20.6952 -20.6952 -20.6910 -20.6910 2.7843 2.7843 2.7867 2.7867 3.2286 3.2286 3.2426 3.2426 3.2538 3.2538 10.0270 10.0270 12.1583 12.1583 13.4984 13.4984 14.2948 14.2948 14.7963 14.7963 15.2388 15.2388 15.2659 15.2659 15.7639 15.7639 15.9195 15.9195 16.0060 16.0060 16.1119 16.1119 16.4660 16.4660 17.7797 17.7797 17.8168 17.8168 18.3531 18.3531 18.4212 18.4212 18.7339 18.7339 20.0054 20.0054 20.0328 20.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5355 0.5355 0.0702 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 3940 PWs) bands (ev): -74.2395 -74.2395 -74.2365 -74.2365 -47.1341 -47.1341 -39.9334 -39.9334 -39.9260 -39.9260 -38.2118 -38.2118 -38.2028 -38.2028 -38.1897 -38.1897 -38.1817 -38.1817 -21.5227 -21.5227 -20.6952 -20.6952 -20.6909 -20.6909 2.7820 2.7820 2.7871 2.7871 3.2266 3.2266 3.2422 3.2422 3.2534 3.2534 9.8547 9.8547 12.3530 12.3530 13.5580 13.5580 14.5725 14.5725 14.7774 14.7774 15.0699 15.0699 15.4884 15.4884 15.6027 15.6027 15.8840 15.8840 16.0737 16.0737 16.1609 16.1609 16.6204 16.6204 17.6435 17.6435 17.8746 17.8746 18.2177 18.2177 18.3231 18.3231 18.8398 18.8398 19.5860 19.5860 19.9146 19.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 3938 PWs) bands (ev): -74.2393 -74.2393 -74.2367 -74.2367 -47.1340 -47.1340 -39.9345 -39.9345 -39.9248 -39.9248 -38.2108 -38.2108 -38.1995 -38.1995 -38.1933 -38.1933 -38.1824 -38.1824 -21.5225 -21.5225 -20.6947 -20.6947 -20.6907 -20.6907 2.7824 2.7824 2.7868 2.7868 3.2273 3.2273 3.2422 3.2422 3.2522 3.2522 9.5112 9.5112 12.5470 12.5470 13.7336 13.7336 14.2472 14.2472 14.7883 14.7883 15.2364 15.2364 15.3131 15.3131 15.5142 15.5142 15.9953 15.9953 16.0679 16.0679 16.1860 16.1860 16.5352 16.5352 17.5962 17.5962 17.9955 17.9955 18.3077 18.3077 18.3799 18.3799 19.1643 19.1643 20.0326 20.0326 20.3994 20.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 3943 PWs) bands (ev): -74.2395 -74.2395 -74.2368 -74.2368 -47.1340 -47.1340 -39.9349 -39.9349 -39.9245 -39.9245 -38.2101 -38.2101 -38.1982 -38.1982 -38.1949 -38.1949 -38.1831 -38.1831 -21.5224 -21.5224 -20.6944 -20.6944 -20.6908 -20.6908 2.7829 2.7829 2.7863 2.7863 3.2284 3.2284 3.2410 3.2410 3.2517 3.2517 9.3707 9.3707 12.7882 12.7882 13.7654 13.7654 14.0065 14.0065 14.7136 14.7136 15.1730 15.1730 15.4013 15.4013 15.5536 15.5536 15.8566 15.8566 16.1714 16.1714 16.2683 16.2683 16.3963 16.3963 17.5582 17.5582 18.0819 18.0819 18.2918 18.2918 18.4794 18.4794 19.5188 19.5188 19.7368 19.7368 21.3284 21.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 3955 PWs) bands (ev): -74.2391 -74.2391 -74.2378 -74.2378 -47.1342 -47.1342 -39.9320 -39.9320 -39.9277 -39.9277 -38.2119 -38.2119 -38.2063 -38.2063 -38.1862 -38.1862 -38.1819 -38.1819 -21.5229 -21.5229 -20.6952 -20.6952 -20.6916 -20.6916 2.7829 2.7829 2.7864 2.7864 3.2264 3.2264 3.2433 3.2433 3.2529 3.2529 10.1870 10.1870 12.5461 12.5461 13.2562 13.2562 14.4747 14.4747 14.7734 14.7734 15.1784 15.1784 15.4759 15.4759 15.5791 15.5791 15.8427 15.8427 16.0562 16.0562 16.3077 16.3077 16.5496 16.5496 17.6822 17.6822 17.8156 17.8156 18.1398 18.1398 18.3887 18.3887 18.6803 18.6803 19.0173 19.0173 19.0628 19.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3972 PWs) bands (ev): -74.2389 -74.2389 -74.2389 -74.2389 -47.1343 -47.1343 -39.9306 -39.9306 -39.9294 -39.9294 -38.2110 -38.2110 -38.2087 -38.2087 -38.1836 -38.1836 -38.1834 -38.1834 -21.5230 -21.5230 -20.6950 -20.6950 -20.6921 -20.6921 2.7841 2.7841 2.7853 2.7853 3.2260 3.2260 3.2456 3.2456 3.2511 3.2511 10.3164 10.3164 12.9239 12.9239 12.9273 12.9273 14.3170 14.3170 14.8884 14.8884 15.3057 15.3057 15.3288 15.3288 15.5158 15.5158 15.8496 15.8496 15.9300 15.9300 16.4865 16.4865 16.5255 16.5255 17.7280 17.7280 17.7810 17.7810 18.3196 18.3196 18.3461 18.3461 18.4658 18.4658 18.5790 18.5790 18.8523 18.8523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.5119 0.5119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3939 PWs) bands (ev): -74.2384 -74.2384 -74.2376 -74.2376 -47.1341 -47.1341 -39.9306 -39.9306 -39.9288 -39.9288 -38.2076 -38.2076 -38.2054 -38.2054 -38.1875 -38.1875 -38.1856 -38.1856 -21.5228 -21.5228 -20.6950 -20.6950 -20.6912 -20.6912 2.7844 2.7844 2.7864 2.7864 3.2290 3.2290 3.2421 3.2421 3.2534 3.2534 10.0226 10.0226 12.3955 12.3955 13.3355 13.3355 14.2981 14.2981 14.7113 14.7113 15.0924 15.0924 15.5246 15.5246 15.7742 15.7742 15.8658 15.8658 15.9908 15.9908 16.1916 16.1916 16.4092 16.4092 17.7183 17.7183 17.8592 17.8592 18.2128 18.2128 18.5670 18.5670 18.7876 18.7876 19.4694 19.4694 20.3164 20.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 3956 PWs) bands (ev): -74.2385 -74.2385 -74.2385 -74.2385 -47.1341 -47.1341 -39.9304 -39.9304 -39.9292 -39.9292 -38.2068 -38.2068 -38.2051 -38.2051 -38.1874 -38.1874 -38.1872 -38.1872 -21.5227 -21.5227 -20.6952 -20.6952 -20.6910 -20.6910 2.7843 2.7843 2.7867 2.7867 3.2286 3.2286 3.2426 3.2426 3.2538 3.2538 10.0270 10.0270 12.1583 12.1583 13.4984 13.4984 14.2948 14.2948 14.7963 14.7963 15.2388 15.2388 15.2659 15.2659 15.7639 15.7639 15.9195 15.9195 16.0060 16.0060 16.1119 16.1119 16.4660 16.4660 17.7797 17.7797 17.8168 17.8168 18.3531 18.3531 18.4212 18.4212 18.7339 18.7339 20.0054 20.0054 20.0328 20.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5355 0.5355 0.0702 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 3959 PWs) bands (ev): -74.2393 -74.2393 -74.2377 -74.2377 -47.1342 -47.1342 -39.9314 -39.9314 -39.9283 -39.9283 -38.2098 -38.2098 -38.2060 -38.2060 -38.1870 -38.1870 -38.1836 -38.1836 -21.5229 -21.5229 -20.6949 -20.6949 -20.6916 -20.6916 2.7841 2.7841 2.7861 2.7861 3.2277 3.2277 3.2438 3.2438 3.2519 3.2519 10.0751 10.0751 12.6685 12.6685 13.1588 13.1588 14.3685 14.3685 14.6746 14.6746 15.1955 15.1955 15.4787 15.4787 15.5856 15.5856 15.9478 15.9478 16.0381 16.0381 16.2703 16.2703 16.4150 16.4150 17.6853 17.6853 17.8547 17.8547 18.2301 18.2301 18.4689 18.4689 18.8122 18.8122 19.0842 19.0842 19.5428 19.5428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 3955 PWs) bands (ev): -74.2391 -74.2391 -74.2378 -74.2378 -47.1342 -47.1342 -39.9320 -39.9320 -39.9277 -39.9277 -38.2119 -38.2119 -38.2063 -38.2063 -38.1862 -38.1862 -38.1819 -38.1819 -21.5229 -21.5229 -20.6952 -20.6952 -20.6916 -20.6916 2.7829 2.7829 2.7864 2.7864 3.2264 3.2264 3.2433 3.2433 3.2529 3.2529 10.1870 10.1870 12.5461 12.5461 13.2562 13.2562 14.4747 14.4747 14.7734 14.7734 15.1784 15.1784 15.4759 15.4759 15.5791 15.5791 15.8427 15.8427 16.0562 16.0562 16.3077 16.3077 16.5496 16.5496 17.6822 17.6822 17.8156 17.8156 18.1398 18.1398 18.3887 18.3887 18.6803 18.6803 19.0173 19.0173 19.0628 19.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3927 PWs) bands (ev): -74.2380 -74.2380 -74.2373 -74.2373 -47.1342 -47.1342 -39.9321 -39.9321 -39.9271 -39.9271 -38.2126 -38.2126 -38.2061 -38.2061 -38.1858 -38.1858 -38.1810 -38.1810 -21.5230 -21.5230 -20.6954 -20.6954 -20.6914 -20.6914 2.7822 2.7822 2.7866 2.7866 3.2265 3.2265 3.2414 3.2414 3.2544 3.2544 10.2419 10.2419 12.5770 12.5770 13.1579 13.1579 14.5353 14.5353 14.7797 14.7797 15.0763 15.0763 15.5870 15.5870 15.7124 15.7124 15.7491 15.7491 16.1611 16.1611 16.2668 16.2668 16.5032 16.5032 17.6489 17.6489 17.7944 17.7944 17.9472 17.9472 18.6649 18.6649 18.7943 18.7943 18.8287 18.8287 19.0042 19.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2822 0.2822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.7817 ev ! total energy = -878.69180669 Ry Harris-Foulkes estimate = -878.69180670 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -391.63854560 Ry hartree contribution = 240.43408737 Ry xc contribution = -122.00353947 Ry ewald contribution = -605.48345293 Ry smearing contrib. (-TS) = -0.00035606 Ry convergence has been achieved in 12 iterations Writing output data file VGaCo2.save init_run : 3.27s CPU 3.40s WALL ( 1 calls) electrons : 119.38s CPU 123.33s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.05s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 101.29s CPU 104.91s WALL ( 12 calls) sum_band : 16.94s CPU 17.09s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.05s CPU 1.10s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 1625 calls) cegterg : 97.82s CPU 98.91s WALL ( 780 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.75s WALL ( 780 calls) addusdens : 0.76s CPU 0.76s WALL ( 12 calls) Called by *egterg: h_psi : 68.51s CPU 69.42s WALL ( 2830 calls) s_psi : 2.50s CPU 2.61s WALL ( 2830 calls) g_psi : 0.13s CPU 0.11s WALL ( 1985 calls) cdiaghg : 21.00s CPU 21.39s WALL ( 2765 calls) cegterg:over : 2.94s CPU 2.79s WALL ( 1985 calls) cegterg:upda : 2.02s CPU 2.03s WALL ( 1985 calls) cegterg:last : 1.00s CPU 0.90s WALL ( 780 calls) cdiaghg:chol : 1.18s CPU 1.24s WALL ( 2765 calls) cdiaghg:inve : 0.74s CPU 0.78s WALL ( 2765 calls) cdiaghg:para : 1.30s CPU 1.36s WALL ( 5530 calls) Called by h_psi: h_psi:vloc : 60.38s CPU 61.18s WALL ( 2830 calls) h_psi:vnl : 7.96s CPU 8.06s WALL ( 2830 calls) add_vuspsi : 4.24s CPU 4.22s WALL ( 2830 calls) General routines calbec : 4.98s CPU 5.09s WALL ( 3610 calls) fft : 0.16s CPU 0.14s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 67.33s CPU 68.33s WALL ( 673760 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 21.70s CPU 22.51s WALL ( 674247 calls) PWSCF : 2m 8.31s CPU 2m15.69s WALL This run was terminated on: 17:10:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=