Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:12 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 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 73 36 10 2497 861 136 Max 74 37 11 2500 881 141 Sum 2653 1303 379 89937 31283 4957 bravais-lattice index = 14 lattice parameter (alat) = 7.7128 a.u. unit-cell volume = 324.4259 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.712766 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 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Al 3.00 26.98150 Al( 1.00) V 13.00 50.94150 V( 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: 89937 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 0.21 Mb ( 226, 60) NL pseudopotentials 0.23 Mb ( 113, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2497) G-vector shells 0.00 Mb ( 571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 226, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 49.99625, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -712.35249255 Ry Harris-Foulkes estimate = -712.99847573 Ry estimated scf accuracy < 0.82903900 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.3 total cpu time spent up to now is 26.2 secs total energy = -711.85196897 Ry Harris-Foulkes estimate = -713.41769555 Ry estimated scf accuracy < 5.25398686 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.4 total cpu time spent up to now is 36.8 secs total energy = -711.71556545 Ry Harris-Foulkes estimate = -713.55376026 Ry estimated scf accuracy < 19.43141290 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.9 total cpu time spent up to now is 46.0 secs total energy = -712.74240725 Ry Harris-Foulkes estimate = -712.77159746 Ry estimated scf accuracy < 0.22277780 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.3 total cpu time spent up to now is 53.3 secs total energy = -712.74849117 Ry Harris-Foulkes estimate = -712.75220397 Ry estimated scf accuracy < 0.04924567 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 60.9 secs total energy = -712.74993385 Ry Harris-Foulkes estimate = -712.75078214 Ry estimated scf accuracy < 0.01034158 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.8 total cpu time spent up to now is 68.7 secs total energy = -712.75043156 Ry Harris-Foulkes estimate = -712.75061641 Ry estimated scf accuracy < 0.00115593 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.2 total cpu time spent up to now is 77.2 secs total energy = -712.75058737 Ry Harris-Foulkes estimate = -712.75063459 Ry estimated scf accuracy < 0.00038771 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 1.4 total cpu time spent up to now is 84.0 secs total energy = -712.75060921 Ry Harris-Foulkes estimate = -712.75061229 Ry estimated scf accuracy < 0.00001116 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.8 total cpu time spent up to now is 93.5 secs total energy = -712.75061209 Ry Harris-Foulkes estimate = -712.75061238 Ry estimated scf accuracy < 0.00000088 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.1 total cpu time spent up to now is 101.4 secs total energy = -712.75061217 Ry Harris-Foulkes estimate = -712.75061220 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.1 total cpu time spent up to now is 110.2 secs total energy = -712.75061219 Ry Harris-Foulkes estimate = -712.75061220 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 1.3 total cpu time spent up to now is 117.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -75.6267 -75.6267 -75.6153 -75.6153 -48.4334 -48.4334 -41.3246 -41.3246 -41.2947 -41.2947 -39.5929 -39.5929 -39.5929 -39.5929 -39.5586 -39.5586 -39.5586 -39.5586 -22.8173 -22.8173 -21.9863 -21.9863 -21.9863 -21.9863 6.7243 6.7243 12.6955 12.6955 12.6955 12.6955 12.9875 12.9875 12.9875 12.9875 13.0331 13.0331 14.3774 14.3774 14.3774 14.3774 14.3985 14.3985 15.7502 15.7502 15.7502 15.7502 15.8069 15.8069 15.9536 15.9536 15.9536 15.9536 17.2246 17.2246 17.2246 17.2246 21.6894 21.6937 21.6989 21.6989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3888 PWs) bands (ev): -75.6267 -75.6267 -75.6179 -75.6179 -48.4336 -48.4336 -41.3242 -41.3242 -41.2959 -41.2959 -39.5923 -39.5923 -39.5920 -39.5920 -39.5600 -39.5600 -39.5599 -39.5599 -22.8177 -22.8177 -21.9873 -21.9873 -21.9863 -21.9863 6.9483 6.9483 12.6355 12.6355 12.6440 12.6440 12.8838 12.8838 13.1679 13.1679 13.1927 13.1927 14.3266 14.3266 14.3388 14.3388 14.3479 14.3479 15.4347 15.4347 15.4852 15.4852 15.5115 15.5115 16.1997 16.1997 16.2111 16.2111 17.1671 17.1671 17.1730 17.1730 20.7503 20.7503 21.6457 21.6460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 3903 PWs) bands (ev): -75.6261 -75.6261 -75.6193 -75.6193 -48.4339 -48.4339 -41.3210 -41.3210 -41.2992 -41.2992 -39.5889 -39.5889 -39.5883 -39.5883 -39.5639 -39.5639 -39.5635 -39.5635 -22.8185 -22.8185 -21.9895 -21.9895 -21.9864 -21.9864 7.5974 7.5974 12.4704 12.4704 12.6294 12.6294 12.6490 12.6490 13.4860 13.4860 13.5035 13.5035 13.9577 13.9577 14.2150 14.2150 14.2350 14.2350 15.0690 15.0690 15.1482 15.1482 15.1687 15.1687 16.4426 16.4426 16.4522 16.4522 17.1037 17.1037 17.1181 17.1181 19.1942 19.1942 21.5083 21.5083 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 0.6073 0.6073 0.4324 0.4324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 3903 PWs) bands (ev): -75.6246 -75.6246 -75.6207 -75.6207 -48.4342 -48.4342 -41.3161 -41.3161 -41.3042 -41.3042 -39.5832 -39.5832 -39.5827 -39.5827 -39.5697 -39.5697 -39.5691 -39.5691 -22.8194 -22.8194 -21.9917 -21.9917 -21.9864 -21.9864 8.5930 8.5930 11.4424 11.4424 12.7005 12.7005 12.7301 12.7301 13.7245 13.7245 13.7518 13.7518 13.7930 13.7930 14.1287 14.1287 14.1760 14.1760 14.7854 14.7854 14.8402 14.8402 14.9648 14.9648 16.5137 16.5137 16.5344 16.5344 17.1902 17.1902 17.1938 17.1938 17.9755 17.9755 21.2191 21.2191 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 0.0082 0.0082 0.0018 0.0018 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): -75.6227 -75.6227 -75.6227 -75.6227 -48.4343 -48.4343 -41.3107 -41.3107 -41.3095 -41.3095 -39.5772 -39.5772 -39.5766 -39.5766 -39.5758 -39.5758 -39.5752 -39.5752 -22.8197 -22.8197 -21.9927 -21.9927 -21.9864 -21.9864 9.5012 9.5012 10.4444 10.4444 12.7479 12.7479 12.7834 12.7834 13.8015 13.8015 13.8505 13.8505 13.9021 13.9021 14.1098 14.1098 14.1801 14.1801 14.6248 14.6248 14.6993 14.6993 14.8089 14.8089 16.5123 16.5123 16.5395 16.5395 17.2662 17.2662 17.2719 17.2719 17.5396 17.5396 21.0076 21.0078 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 0.0092 0.0092 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 3888 PWs) bands (ev): -75.6267 -75.6267 -75.6179 -75.6179 -48.4336 -48.4336 -41.3242 -41.3242 -41.2959 -41.2959 -39.5923 -39.5923 -39.5920 -39.5920 -39.5600 -39.5600 -39.5599 -39.5599 -22.8177 -22.8177 -21.9873 -21.9873 -21.9863 -21.9863 6.9483 6.9483 12.6355 12.6355 12.6440 12.6440 12.8838 12.8838 13.1679 13.1679 13.1927 13.1927 14.3266 14.3266 14.3388 14.3388 14.3479 14.3479 15.4347 15.4347 15.4852 15.4852 15.5115 15.5115 16.1997 16.1997 16.2111 16.2111 17.1671 17.1671 17.1730 17.1730 20.7503 20.7503 21.6453 21.6500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 3903 PWs) bands (ev): -75.6279 -75.6279 -75.6175 -75.6175 -48.4336 -48.4336 -41.3237 -41.3237 -41.2966 -41.2966 -39.5941 -39.5941 -39.5893 -39.5893 -39.5628 -39.5628 -39.5584 -39.5584 -22.8178 -22.8178 -21.9874 -21.9874 -21.9865 -21.9865 7.0219 7.0219 12.3857 12.3857 12.8211 12.8211 13.0912 13.0912 13.1180 13.1180 13.1567 13.1567 14.0834 14.0834 14.4435 14.4435 14.4587 14.4587 15.3574 15.3574 15.5373 15.5373 15.5748 15.5748 15.9445 15.9445 16.3315 16.3315 17.0974 17.0974 17.1803 17.1803 21.0182 21.0182 21.0275 21.0275 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3920 PWs) bands (ev): -75.6268 -75.6268 -75.6195 -75.6195 -48.4339 -48.4339 -41.3218 -41.3218 -41.2988 -41.2988 -39.5936 -39.5936 -39.5851 -39.5851 -39.5672 -39.5672 -39.5591 -39.5591 -22.8185 -22.8185 -21.9891 -21.9891 -21.9866 -21.9866 7.5261 7.5261 12.1552 12.1552 12.8766 12.8766 12.9826 12.9826 13.3508 13.3508 13.4600 13.4600 13.7218 13.7218 14.4007 14.4007 14.4736 14.4736 15.1219 15.1219 15.2132 15.2132 15.2738 15.2738 16.1030 16.1030 16.5486 16.5486 16.9826 16.9826 17.1050 17.1050 19.6263 19.6263 20.3825 20.3825 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 3911 PWs) bands (ev): -75.6251 -75.6251 -75.6206 -75.6206 -48.4342 -48.4342 -41.3176 -41.3176 -41.3028 -41.3028 -39.5902 -39.5902 -39.5791 -39.5791 -39.5730 -39.5730 -39.5625 -39.5625 -22.8193 -22.8193 -21.9912 -21.9912 -21.9868 -21.9868 8.3986 8.3986 11.7383 11.7383 12.6296 12.6296 12.9230 12.9230 13.5118 13.5118 13.6232 13.6232 13.8111 13.8111 14.1813 14.1813 14.4218 14.4218 14.7913 14.7913 14.8583 14.8583 15.1680 15.1680 16.3144 16.3144 16.6486 16.6486 17.0169 17.0169 17.0987 17.0987 18.2308 18.2308 19.9183 19.9183 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 0.9999 0.9999 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 ( 3919 PWs) bands (ev): -75.6235 -75.6235 -75.6226 -75.6226 -48.4344 -48.4344 -41.3124 -41.3124 -41.3081 -41.3081 -39.5847 -39.5847 -39.5797 -39.5797 -39.5726 -39.5726 -39.5681 -39.5681 -22.8198 -22.8198 -21.9924 -21.9924 -21.9869 -21.9869 9.4284 9.4284 10.7655 10.7655 12.5441 12.5441 12.9088 12.9088 13.6085 13.6085 13.7656 13.7656 13.9368 13.9368 14.2560 14.2560 14.3306 14.3306 14.5986 14.5986 14.6809 14.6809 14.9360 14.9360 16.4686 16.4686 16.5551 16.5551 17.1588 17.1588 17.1875 17.1875 17.5261 17.5261 19.7094 19.7094 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 0.1862 0.1862 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 3927 PWs) bands (ev): -75.6239 -75.6239 -75.6227 -75.6227 -48.4343 -48.4343 -41.3142 -41.3142 -41.3064 -41.3064 -39.5862 -39.5862 -39.5775 -39.5775 -39.5751 -39.5751 -39.5666 -39.5666 -22.8197 -22.8197 -21.9921 -21.9921 -21.9869 -21.9869 9.1020 9.1020 11.1187 11.1187 12.6400 12.6400 12.7641 12.7641 13.5384 13.5384 13.8192 13.8192 13.8984 13.8984 14.1149 14.1149 14.4428 14.4428 14.6239 14.6239 14.7309 14.7309 14.9700 14.9700 16.3968 16.3968 16.6256 16.6256 17.1137 17.1137 17.2012 17.2012 17.6785 17.6785 19.5237 19.5237 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 0.9782 0.9782 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 ( 3909 PWs) bands (ev): -75.6253 -75.6253 -75.6203 -75.6203 -48.4341 -48.4341 -41.3190 -41.3190 -41.3013 -41.3013 -39.5904 -39.5904 -39.5820 -39.5820 -39.5702 -39.5702 -39.5621 -39.5621 -22.8190 -22.8190 -21.9905 -21.9905 -21.9868 -21.9868 8.0731 8.0731 12.0792 12.0792 12.5932 12.5932 12.9126 12.9126 13.4041 13.4041 13.7218 13.7218 13.7558 13.7558 13.9979 13.9979 14.5055 14.5055 14.8762 14.8762 14.9934 14.9934 15.1448 15.1448 16.2083 16.2083 16.7602 16.7602 17.0437 17.0437 17.0588 17.0588 18.6846 18.6846 19.7820 19.7820 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 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 ( 3885 PWs) bands (ev): -75.6264 -75.6264 -75.6179 -75.6179 -48.4337 -48.4337 -41.3223 -41.3223 -41.2977 -41.2977 -39.5924 -39.5924 -39.5877 -39.5877 -39.5642 -39.5642 -39.5598 -39.5598 -22.8182 -22.8182 -21.9885 -21.9885 -21.9865 -21.9865 7.3129 7.3129 12.4862 12.4862 12.5379 12.5379 13.0708 13.0708 13.1962 13.1962 13.4400 13.4400 14.0419 14.0419 14.1545 14.1545 14.4901 14.4901 15.2115 15.2115 15.2731 15.2731 15.3407 15.3407 16.0679 16.0679 16.5834 16.5834 17.0851 17.0851 17.1018 17.1018 20.1934 20.1934 20.3126 20.3126 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 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 ( 3903 PWs) bands (ev): -75.6261 -75.6261 -75.6193 -75.6193 -48.4339 -48.4339 -41.3210 -41.3210 -41.2992 -41.2992 -39.5889 -39.5889 -39.5883 -39.5883 -39.5639 -39.5639 -39.5635 -39.5635 -22.8185 -22.8185 -21.9895 -21.9895 -21.9864 -21.9864 7.5974 7.5974 12.4704 12.4704 12.6294 12.6294 12.6490 12.6490 13.4860 13.4860 13.5035 13.5035 13.9577 13.9577 14.2150 14.2150 14.2350 14.2350 15.0690 15.0690 15.1482 15.1482 15.1687 15.1687 16.4426 16.4426 16.4522 16.4522 17.1037 17.1037 17.1181 17.1181 19.1942 19.1942 21.5083 21.5084 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 0.6073 0.6073 0.4324 0.4324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 3920 PWs) bands (ev): -75.6268 -75.6268 -75.6195 -75.6195 -48.4339 -48.4339 -41.3218 -41.3218 -41.2988 -41.2988 -39.5936 -39.5936 -39.5851 -39.5851 -39.5672 -39.5672 -39.5591 -39.5591 -22.8185 -22.8185 -21.9891 -21.9891 -21.9866 -21.9866 7.5261 7.5261 12.1552 12.1552 12.8766 12.8766 12.9826 12.9826 13.3508 13.3508 13.4600 13.4600 13.7218 13.7218 14.4007 14.4007 14.4736 14.4736 15.1219 15.1219 15.2132 15.2132 15.2738 15.2738 16.1030 16.1030 16.5486 16.5486 16.9826 16.9826 17.1050 17.1050 19.6263 19.6263 20.3825 20.3825 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 0.0006 0.0006 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): -75.6263 -75.6263 -75.6205 -75.6205 -48.4340 -48.4340 -41.3210 -41.3210 -41.2998 -41.2998 -39.5962 -39.5962 -39.5803 -39.5803 -39.5718 -39.5718 -39.5568 -39.5568 -22.8189 -22.8189 -21.9900 -21.9900 -21.9869 -21.9869 7.8708 7.8708 11.7965 11.7965 13.1674 13.1674 13.2902 13.2902 13.3355 13.3355 13.3832 13.3832 13.4063 13.4063 14.6730 14.6730 14.6903 14.6903 15.0788 15.0788 15.1027 15.1027 15.2812 15.2812 15.9268 15.9268 16.4818 16.4818 16.7493 16.7493 17.0459 17.0459 19.4664 19.4664 19.4698 19.4698 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 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3926 PWs) bands (ev): -75.6259 -75.6259 -75.6206 -75.6206 -48.4343 -48.4343 -41.3181 -41.3181 -41.3026 -41.3026 -39.5955 -39.5955 -39.5772 -39.5772 -39.5747 -39.5747 -39.5577 -39.5577 -22.8195 -22.8195 -21.9914 -21.9914 -21.9872 -21.9872 8.5772 8.5772 11.5353 11.5353 12.7685 12.7685 13.2983 13.2983 13.3032 13.3032 13.6070 13.6070 13.7302 13.7302 14.5682 14.5682 14.7326 14.7326 14.7711 14.7711 14.8376 14.8376 15.3357 15.3357 16.0803 16.0803 16.5780 16.5780 16.6571 16.6571 16.9336 16.9336 18.3263 18.3263 18.8103 18.8103 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3924 PWs) bands (ev): -75.6247 -75.6247 -75.6217 -75.6217 -48.4345 -48.4345 -41.3142 -41.3142 -41.3066 -41.3066 -39.5918 -39.5918 -39.5826 -39.5826 -39.5694 -39.5694 -39.5612 -39.5612 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.4736 9.4736 11.2113 11.2113 12.2245 12.2245 13.2852 13.2852 13.3072 13.3072 13.7227 13.7227 14.1075 14.1075 14.2820 14.2820 14.4525 14.4525 14.6770 14.6770 14.7415 14.7415 15.1922 15.1922 16.3188 16.3188 16.5568 16.5568 16.8878 16.8878 16.9667 16.9667 17.5156 17.5156 18.3956 18.3956 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 3923 PWs) bands (ev): -75.6234 -75.6234 -75.6229 -75.6229 -48.4345 -48.4345 -41.3113 -41.3113 -41.3094 -41.3094 -39.5875 -39.5875 -39.5852 -39.5852 -39.5672 -39.5672 -39.5651 -39.5651 -22.8201 -22.8201 -21.9920 -21.9920 -21.9881 -21.9881 9.7029 9.7029 11.1834 11.1834 12.0882 12.0882 13.0678 13.0678 13.2462 13.2462 13.7440 13.7440 14.1932 14.1932 14.3819 14.3819 14.4508 14.4508 14.5303 14.5303 14.7632 14.7632 14.9534 14.9534 16.3854 16.3854 16.5421 16.5421 16.8975 16.8975 17.2020 17.2020 17.4757 17.4757 18.1475 18.1475 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 0.9904 0.9904 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 3919 PWs) bands (ev): -75.6252 -75.6252 -75.6210 -75.6210 -48.4343 -48.4343 -41.3154 -41.3154 -41.3052 -41.3052 -39.5898 -39.5898 -39.5781 -39.5781 -39.5744 -39.5744 -39.5627 -39.5627 -22.8197 -22.8197 -21.9913 -21.9913 -21.9877 -21.9877 8.8680 8.8680 11.7554 11.7554 12.4712 12.4712 12.7603 12.7603 13.2512 13.2512 13.8163 13.8163 13.9942 13.9942 14.0879 14.0879 14.4941 14.4941 14.7476 14.7476 14.8511 14.8511 15.0187 15.0187 16.2172 16.2172 16.7699 16.7699 16.9734 16.9734 17.0895 17.0895 18.1057 18.1057 18.4127 18.4127 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 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 ( 3909 PWs) bands (ev): -75.6253 -75.6253 -75.6203 -75.6203 -48.4341 -48.4341 -41.3190 -41.3190 -41.3013 -41.3013 -39.5904 -39.5904 -39.5820 -39.5820 -39.5702 -39.5702 -39.5621 -39.5621 -22.8190 -22.8190 -21.9905 -21.9905 -21.9868 -21.9868 8.0731 8.0731 12.0792 12.0792 12.5932 12.5932 12.9126 12.9126 13.4041 13.4041 13.7218 13.7218 13.7558 13.7558 13.9979 13.9979 14.5055 14.5055 14.8762 14.8762 14.9934 14.9934 15.1448 15.1448 16.2083 16.2083 16.7602 16.7602 17.0437 17.0437 17.0588 17.0588 18.6846 18.6846 19.7820 19.7820 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 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 ( 3903 PWs) bands (ev): -75.6246 -75.6246 -75.6207 -75.6207 -48.4342 -48.4342 -41.3161 -41.3161 -41.3042 -41.3042 -39.5832 -39.5832 -39.5827 -39.5827 -39.5697 -39.5697 -39.5691 -39.5691 -22.8194 -22.8194 -21.9917 -21.9917 -21.9864 -21.9864 8.5930 8.5930 11.4424 11.4424 12.7005 12.7005 12.7301 12.7301 13.7245 13.7245 13.7518 13.7518 13.7930 13.7930 14.1287 14.1287 14.1760 14.1760 14.7854 14.7854 14.8402 14.8402 14.9648 14.9648 16.5137 16.5137 16.5344 16.5344 17.1902 17.1902 17.1938 17.1938 17.9755 17.9755 21.2191 21.2191 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 0.0082 0.0082 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3911 PWs) bands (ev): -75.6251 -75.6251 -75.6206 -75.6206 -48.4342 -48.4342 -41.3176 -41.3176 -41.3028 -41.3028 -39.5902 -39.5902 -39.5791 -39.5791 -39.5730 -39.5730 -39.5625 -39.5625 -22.8193 -22.8193 -21.9912 -21.9912 -21.9868 -21.9868 8.3986 8.3986 11.7383 11.7383 12.6296 12.6296 12.9230 12.9230 13.5118 13.5118 13.6232 13.6232 13.8111 13.8111 14.1813 14.1813 14.4218 14.4218 14.7913 14.7913 14.8583 14.8583 15.1680 15.1680 16.3144 16.3144 16.6486 16.6486 17.0169 17.0169 17.0987 17.0987 18.2308 18.2308 19.9183 19.9183 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 0.9999 0.9999 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 ( 3926 PWs) bands (ev): -75.6259 -75.6259 -75.6206 -75.6206 -48.4343 -48.4343 -41.3181 -41.3181 -41.3026 -41.3026 -39.5955 -39.5955 -39.5772 -39.5772 -39.5747 -39.5747 -39.5577 -39.5577 -22.8195 -22.8195 -21.9914 -21.9914 -21.9872 -21.9872 8.5772 8.5772 11.5353 11.5353 12.7685 12.7685 13.2983 13.2983 13.3032 13.3032 13.6070 13.6070 13.7302 13.7302 14.5682 14.5682 14.7326 14.7326 14.7711 14.7711 14.8376 14.8376 15.3357 15.3357 16.0803 16.0803 16.5780 16.5780 16.6571 16.6571 16.9336 16.9336 18.3263 18.3263 18.8103 18.8103 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 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 0.3062 ( 3956 PWs) bands (ev): -75.6252 -75.6252 -75.6230 -75.6230 -48.4344 -48.4344 -41.3181 -41.3181 -41.3033 -41.3033 -39.5983 -39.5983 -39.5808 -39.5808 -39.5711 -39.5711 -39.5554 -39.5554 -22.8200 -22.8200 -21.9925 -21.9925 -21.9872 -21.9872 9.0823 9.0823 11.2475 11.2475 12.6135 12.6135 13.2118 13.2118 13.6076 13.6076 13.7229 13.7229 13.7530 13.7530 14.6104 14.6104 14.6394 14.6394 15.1149 15.1149 15.1243 15.1243 15.3685 15.3685 15.9116 15.9116 16.3005 16.3005 16.4494 16.4494 16.7529 16.7529 18.0290 18.0290 18.0341 18.0341 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 0.4846 0.4846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 3935 PWs) bands (ev): -75.6247 -75.6247 -75.6223 -75.6223 -48.4346 -48.4346 -41.3159 -41.3159 -41.3052 -41.3052 -39.5970 -39.5970 -39.5840 -39.5840 -39.5676 -39.5676 -39.5565 -39.5565 -22.8203 -22.8203 -21.9930 -21.9930 -21.9877 -21.9877 9.7246 9.7246 11.1147 11.1147 12.2940 12.2940 13.0077 13.0077 13.7255 13.7255 13.8684 13.8684 13.9842 13.9842 14.3039 14.3039 14.4583 14.4583 15.0464 15.0464 15.0911 15.0911 15.3714 15.3714 16.1059 16.1059 16.4854 16.4854 16.5358 16.5358 16.5895 16.5895 17.4730 17.4730 17.5745 17.5745 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 0.0626 0.0626 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3907 PWs) bands (ev): -75.6230 -75.6230 -75.6223 -75.6223 -48.4346 -48.4346 -41.3128 -41.3128 -41.3077 -41.3077 -39.5926 -39.5926 -39.5859 -39.5859 -39.5654 -39.5654 -39.5605 -39.5605 -22.8203 -22.8203 -21.9924 -21.9924 -21.9883 -21.9883 10.0144 10.0144 11.3439 11.3439 11.7943 11.7943 13.0040 13.0040 13.5590 13.5590 13.7281 13.7281 14.2290 14.2290 14.2820 14.2820 14.4284 14.4284 14.7797 14.7797 14.9013 14.9013 15.0459 15.0459 16.3099 16.3099 16.4537 16.4537 16.6163 16.6163 17.2836 17.2836 17.5151 17.5151 17.5576 17.5576 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 0.4065 0.4065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3923 PWs) bands (ev): -75.6234 -75.6234 -75.6229 -75.6229 -48.4345 -48.4345 -41.3113 -41.3113 -41.3094 -41.3094 -39.5875 -39.5875 -39.5852 -39.5852 -39.5672 -39.5672 -39.5651 -39.5651 -22.8201 -22.8201 -21.9920 -21.9920 -21.9881 -21.9881 9.7029 9.7029 11.1834 11.1834 12.0882 12.0882 13.0678 13.0678 13.2462 13.2462 13.7440 13.7440 14.1932 14.1932 14.3819 14.3819 14.4508 14.4508 14.5303 14.5303 14.7632 14.7632 14.9534 14.9534 16.3854 16.3854 16.5421 16.5421 16.8975 16.8975 17.2020 17.2020 17.4757 17.4757 18.1475 18.1475 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 0.9904 0.9904 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 3927 PWs) bands (ev): -75.6239 -75.6239 -75.6227 -75.6227 -48.4343 -48.4343 -41.3142 -41.3142 -41.3064 -41.3064 -39.5862 -39.5862 -39.5775 -39.5775 -39.5751 -39.5751 -39.5666 -39.5666 -22.8197 -22.8197 -21.9921 -21.9921 -21.9869 -21.9869 9.1020 9.1020 11.1188 11.1188 12.6400 12.6400 12.7641 12.7641 13.5384 13.5384 13.8192 13.8192 13.8984 13.8984 14.1149 14.1149 14.4428 14.4428 14.6239 14.6239 14.7309 14.7309 14.9700 14.9700 16.3968 16.3968 16.6256 16.6256 17.1137 17.1137 17.2012 17.2012 17.6785 17.6785 19.5237 19.5237 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 0.9782 0.9782 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): -75.6227 -75.6227 -75.6227 -75.6227 -48.4343 -48.4343 -41.3107 -41.3107 -41.3095 -41.3095 -39.5772 -39.5772 -39.5766 -39.5766 -39.5758 -39.5758 -39.5752 -39.5752 -22.8197 -22.8197 -21.9927 -21.9927 -21.9864 -21.9864 9.5012 9.5012 10.4444 10.4444 12.7479 12.7479 12.7834 12.7834 13.8015 13.8015 13.8505 13.8505 13.9021 13.9021 14.1098 14.1098 14.1801 14.1801 14.6248 14.6248 14.6993 14.6993 14.8089 14.8089 16.5123 16.5123 16.5395 16.5395 17.2662 17.2662 17.2719 17.2719 17.5396 17.5396 21.0071 21.0074 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 0.0092 0.0092 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 3919 PWs) bands (ev): -75.6235 -75.6235 -75.6226 -75.6226 -48.4344 -48.4344 -41.3124 -41.3124 -41.3081 -41.3081 -39.5847 -39.5847 -39.5797 -39.5797 -39.5726 -39.5726 -39.5681 -39.5681 -22.8198 -22.8198 -21.9924 -21.9924 -21.9869 -21.9869 9.4284 9.4284 10.7655 10.7655 12.5441 12.5441 12.9088 12.9088 13.6085 13.6085 13.7656 13.7656 13.9368 13.9368 14.2560 14.2560 14.3306 14.3306 14.5986 14.5986 14.6809 14.6809 14.9360 14.9360 16.4686 16.4686 16.5551 16.5551 17.1588 17.1588 17.1875 17.1875 17.5261 17.5261 19.7094 19.7094 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 0.1862 0.1862 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 3924 PWs) bands (ev): -75.6247 -75.6247 -75.6217 -75.6217 -48.4345 -48.4345 -41.3142 -41.3142 -41.3066 -41.3066 -39.5918 -39.5918 -39.5826 -39.5826 -39.5694 -39.5694 -39.5612 -39.5612 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.4736 9.4736 11.2113 11.2113 12.2245 12.2245 13.2852 13.2852 13.3072 13.3072 13.7227 13.7227 14.1075 14.1075 14.2820 14.2820 14.4525 14.4525 14.6770 14.6770 14.7415 14.7415 15.1922 15.1922 16.3188 16.3188 16.5568 16.5568 16.8878 16.8878 16.9667 16.9667 17.5156 17.5156 18.3956 18.3956 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 3935 PWs) bands (ev): -75.6247 -75.6247 -75.6223 -75.6223 -48.4346 -48.4346 -41.3159 -41.3159 -41.3052 -41.3052 -39.5970 -39.5970 -39.5840 -39.5840 -39.5676 -39.5676 -39.5565 -39.5565 -22.8203 -22.8203 -21.9930 -21.9930 -21.9877 -21.9877 9.7246 9.7246 11.1147 11.1147 12.2940 12.2940 13.0077 13.0077 13.7255 13.7255 13.8684 13.8684 13.9842 13.9842 14.3039 14.3039 14.4583 14.4583 15.0464 15.0464 15.0911 15.0911 15.3714 15.3714 16.1059 16.1059 16.4854 16.4854 16.5358 16.5358 16.5895 16.5895 17.4730 17.4730 17.5745 17.5745 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 0.0626 0.0626 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3940 PWs) bands (ev): -75.6260 -75.6260 -75.6212 -75.6212 -48.4346 -48.4346 -41.3161 -41.3161 -41.3051 -41.3051 -39.5987 -39.5987 -39.5848 -39.5848 -39.5666 -39.5666 -39.5551 -39.5551 -22.8204 -22.8204 -21.9935 -21.9935 -21.9874 -21.9874 9.9160 9.9160 10.9418 10.9418 12.3585 12.3585 12.8759 12.8759 13.8417 13.8417 13.9515 13.9515 13.9914 13.9914 14.3324 14.3324 14.3730 14.3730 15.4114 15.4114 15.4781 15.4781 15.4978 15.4978 15.9134 15.9134 16.0584 16.0584 16.4118 16.4118 16.5047 16.5047 17.3163 17.3163 17.3212 17.3212 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 0.9370 0.9370 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3920 PWs) bands (ev): -75.6268 -75.6268 -75.6195 -75.6195 -48.4339 -48.4339 -41.3218 -41.3218 -41.2988 -41.2988 -39.5936 -39.5936 -39.5851 -39.5851 -39.5672 -39.5672 -39.5591 -39.5591 -22.8185 -22.8185 -21.9891 -21.9891 -21.9866 -21.9866 7.5261 7.5261 12.1552 12.1552 12.8766 12.8766 12.9826 12.9826 13.3508 13.3508 13.4600 13.4600 13.7218 13.7218 14.4007 14.4007 14.4736 14.4736 15.1219 15.1219 15.2132 15.2132 15.2738 15.2738 16.1030 16.1030 16.5486 16.5486 16.9826 16.9826 17.1050 17.1050 19.6263 19.6263 20.3825 20.3825 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3885 PWs) bands (ev): -75.6264 -75.6264 -75.6179 -75.6179 -48.4337 -48.4337 -41.3223 -41.3223 -41.2977 -41.2977 -39.5924 -39.5924 -39.5877 -39.5877 -39.5642 -39.5642 -39.5598 -39.5598 -22.8182 -22.8182 -21.9885 -21.9885 -21.9865 -21.9865 7.3129 7.3129 12.4862 12.4862 12.5379 12.5379 13.0708 13.0708 13.1962 13.1962 13.4400 13.4400 14.0419 14.0419 14.1545 14.1545 14.4901 14.4901 15.2115 15.2115 15.2731 15.2731 15.3407 15.3407 16.0679 16.0679 16.5834 16.5834 17.0851 17.0851 17.1018 17.1018 20.1934 20.1934 20.3126 20.3126 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 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 ( 3909 PWs) bands (ev): -75.6255 -75.6255 -75.6201 -75.6201 -48.4341 -48.4341 -41.3191 -41.3191 -41.3013 -41.3013 -39.5934 -39.5934 -39.5793 -39.5793 -39.5727 -39.5727 -39.5593 -39.5593 -22.8191 -22.8191 -21.9905 -21.9905 -21.9870 -21.9870 8.1369 8.1369 11.8720 11.8720 12.8829 12.8829 13.0452 13.0452 13.2503 13.2503 13.6349 13.6349 13.7084 13.7084 14.2185 14.2185 14.6526 14.6526 14.8972 14.8972 14.9665 14.9665 15.2200 15.2200 16.0893 16.0893 16.7616 16.7616 16.8415 16.8415 17.0176 17.0176 18.9657 18.9657 19.0984 19.0984 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 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 ( 3920 PWs) bands (ev): -75.6246 -75.6246 -75.6216 -75.6216 -48.4344 -48.4344 -41.3152 -41.3152 -41.3054 -41.3054 -39.5907 -39.5907 -39.5793 -39.5793 -39.5729 -39.5729 -39.5620 -39.5620 -22.8198 -22.8198 -21.9917 -21.9917 -21.9876 -21.9876 9.0373 9.0373 11.4805 11.4805 12.4202 12.4202 12.9930 12.9930 13.3251 13.3251 13.8511 13.8511 13.9658 13.9658 14.0822 14.0822 14.5934 14.5934 14.6814 14.6814 14.7522 14.7522 15.1234 15.1234 16.2668 16.2668 16.6708 16.6708 16.9769 16.9769 17.0334 17.0334 17.7978 17.7978 18.6465 18.6465 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 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 ( 3926 PWs) bands (ev): -75.6233 -75.6233 -75.6233 -75.6233 -48.4345 -48.4345 -41.3109 -41.3109 -41.3098 -41.3098 -39.5866 -39.5866 -39.5849 -39.5849 -39.5669 -39.5669 -39.5667 -39.5667 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.7426 9.7426 10.9124 10.9124 12.2411 12.2411 13.0674 13.0674 13.3477 13.3477 13.8945 13.8945 13.9184 13.9184 14.3805 14.3805 14.4879 14.4879 14.5565 14.5565 14.6636 14.6636 14.9886 14.9886 16.4569 16.4569 16.4994 16.4994 17.0560 17.0560 17.0885 17.0885 17.4244 17.4244 18.6048 18.6048 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 0.3504 0.3504 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 3911 PWs) bands (ev): -75.6251 -75.6251 -75.6206 -75.6206 -48.4342 -48.4342 -41.3176 -41.3176 -41.3028 -41.3028 -39.5902 -39.5902 -39.5791 -39.5791 -39.5730 -39.5730 -39.5625 -39.5625 -22.8193 -22.8193 -21.9912 -21.9912 -21.9868 -21.9868 8.3986 8.3986 11.7383 11.7383 12.6296 12.6296 12.9230 12.9230 13.5118 13.5118 13.6232 13.6232 13.8111 13.8111 14.1813 14.1813 14.4218 14.4218 14.7913 14.7913 14.8583 14.8583 15.1680 15.1680 16.3144 16.3144 16.6486 16.6486 17.0169 17.0169 17.0987 17.0987 18.2308 18.2308 19.9183 19.9183 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 0.9999 0.9999 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 ( 3909 PWs) bands (ev): -75.6253 -75.6253 -75.6203 -75.6203 -48.4341 -48.4341 -41.3190 -41.3190 -41.3013 -41.3013 -39.5904 -39.5904 -39.5820 -39.5820 -39.5702 -39.5702 -39.5621 -39.5621 -22.8190 -22.8190 -21.9905 -21.9905 -21.9868 -21.9868 8.0731 8.0731 12.0792 12.0792 12.5932 12.5932 12.9126 12.9126 13.4041 13.4041 13.7218 13.7218 13.7558 13.7558 13.9979 13.9979 14.5055 14.5055 14.8762 14.8762 14.9934 14.9934 15.1448 15.1448 16.2083 16.2083 16.7602 16.7602 17.0437 17.0437 17.0588 17.0588 18.6846 18.6846 19.7820 19.7820 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 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 ( 3909 PWs) bands (ev): -75.6255 -75.6255 -75.6201 -75.6201 -48.4341 -48.4341 -41.3191 -41.3191 -41.3013 -41.3013 -39.5934 -39.5934 -39.5793 -39.5793 -39.5727 -39.5727 -39.5593 -39.5593 -22.8191 -22.8191 -21.9905 -21.9905 -21.9870 -21.9870 8.1369 8.1369 11.8720 11.8720 12.8829 12.8829 13.0452 13.0452 13.2503 13.2503 13.6349 13.6349 13.7084 13.7084 14.2185 14.2185 14.6526 14.6526 14.8972 14.8972 14.9665 14.9665 15.2200 15.2200 16.0893 16.0893 16.7616 16.7616 16.8415 16.8415 17.0176 17.0176 18.9657 18.9657 19.0984 19.0984 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 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 ( 3926 PWs) bands (ev): -75.6259 -75.6259 -75.6206 -75.6206 -48.4343 -48.4343 -41.3181 -41.3181 -41.3026 -41.3026 -39.5955 -39.5955 -39.5772 -39.5772 -39.5747 -39.5747 -39.5577 -39.5577 -22.8195 -22.8195 -21.9914 -21.9914 -21.9872 -21.9872 8.5772 8.5772 11.5353 11.5353 12.7685 12.7685 13.2983 13.2983 13.3032 13.3032 13.6070 13.6070 13.7302 13.7302 14.5682 14.5682 14.7326 14.7326 14.7711 14.7711 14.8376 14.8376 15.3357 15.3357 16.0803 16.0803 16.5780 16.5780 16.6571 16.6571 16.9336 16.9336 18.3263 18.3263 18.8103 18.8103 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3944 PWs) bands (ev): -75.6253 -75.6253 -75.6222 -75.6222 -48.4345 -48.4345 -41.3161 -41.3161 -41.3050 -41.3050 -39.5952 -39.5952 -39.5819 -39.5819 -39.5701 -39.5701 -39.5582 -39.5582 -22.8200 -22.8200 -21.9922 -21.9922 -21.9877 -21.9877 9.2866 9.2866 11.3374 11.3374 12.3931 12.3931 13.1541 13.1541 13.4646 13.4646 13.8105 13.8105 13.9044 13.9044 14.3601 14.3601 14.5330 14.5330 14.7323 14.7323 15.0136 15.0136 15.2564 15.2564 16.1783 16.1783 16.5469 16.5469 16.7057 16.7057 16.8158 16.8158 17.7125 17.7125 17.9781 17.9781 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3927 PWs) bands (ev): -75.6241 -75.6241 -75.6223 -75.6223 -48.4346 -48.4346 -41.3126 -41.3126 -41.3082 -41.3082 -39.5917 -39.5917 -39.5861 -39.5861 -39.5657 -39.5657 -39.5614 -39.5614 -22.8203 -22.8203 -21.9922 -21.9922 -21.9885 -21.9885 9.9283 9.9283 11.3104 11.3104 11.9211 11.9211 13.0350 13.0350 13.4811 13.4811 13.8320 13.8320 14.1414 14.1414 14.2254 14.2254 14.4086 14.4086 14.6383 14.6383 14.9352 14.9352 15.1184 15.1184 16.3411 16.3411 16.4788 16.4788 16.8132 16.8132 17.0604 17.0604 17.3317 17.3317 17.7214 17.7214 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 0.9996 0.9996 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3919 PWs) bands (ev): -75.6236 -75.6236 -75.6224 -75.6224 -48.4345 -48.4345 -41.3119 -41.3119 -41.3087 -41.3087 -39.5896 -39.5896 -39.5857 -39.5857 -39.5665 -39.5665 -39.5630 -39.5630 -22.8202 -22.8202 -21.9919 -21.9919 -21.9885 -21.9885 9.7552 9.7552 11.4830 11.4830 11.8637 11.8637 13.0748 13.0748 13.2643 13.2643 13.8553 13.8553 14.1082 14.1082 14.2283 14.2283 14.5135 14.5135 14.6029 14.6029 14.9130 14.9130 14.9597 14.9597 16.3397 16.3397 16.5249 16.5249 16.9204 16.9204 17.1170 17.1170 17.4208 17.4208 17.7938 17.7938 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 0.9997 0.9997 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 3920 PWs) bands (ev): -75.6246 -75.6246 -75.6216 -75.6216 -48.4344 -48.4344 -41.3152 -41.3152 -41.3054 -41.3054 -39.5907 -39.5907 -39.5793 -39.5793 -39.5729 -39.5729 -39.5620 -39.5620 -22.8198 -22.8198 -21.9917 -21.9917 -21.9876 -21.9876 9.0373 9.0373 11.4805 11.4805 12.4202 12.4202 12.9930 12.9930 13.3251 13.3251 13.8511 13.8511 13.9658 13.9658 14.0822 14.0822 14.5934 14.5934 14.6814 14.6814 14.7522 14.7522 15.1234 15.1234 16.2668 16.2668 16.6708 16.6708 16.9769 16.9769 17.0334 17.0334 17.7978 17.7978 18.6465 18.6465 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 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 ( 3919 PWs) bands (ev): -75.6235 -75.6235 -75.6226 -75.6226 -48.4344 -48.4344 -41.3124 -41.3124 -41.3081 -41.3081 -39.5847 -39.5847 -39.5797 -39.5797 -39.5726 -39.5726 -39.5681 -39.5681 -22.8198 -22.8198 -21.9924 -21.9924 -21.9869 -21.9869 9.4284 9.4284 10.7655 10.7655 12.5441 12.5441 12.9088 12.9088 13.6085 13.6085 13.7656 13.7656 13.9368 13.9368 14.2560 14.2560 14.3306 14.3306 14.5986 14.5986 14.6809 14.6809 14.9360 14.9360 16.4686 16.4686 16.5551 16.5551 17.1588 17.1588 17.1875 17.1875 17.5261 17.5261 19.7094 19.7094 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 0.1862 0.1862 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 3927 PWs) bands (ev): -75.6239 -75.6239 -75.6227 -75.6227 -48.4343 -48.4343 -41.3142 -41.3142 -41.3064 -41.3064 -39.5862 -39.5862 -39.5775 -39.5775 -39.5751 -39.5751 -39.5666 -39.5666 -22.8197 -22.8197 -21.9921 -21.9921 -21.9869 -21.9869 9.1020 9.1020 11.1188 11.1188 12.6400 12.6400 12.7641 12.7641 13.5384 13.5384 13.8192 13.8192 13.8984 13.8984 14.1149 14.1149 14.4428 14.4428 14.6239 14.6239 14.7309 14.7309 14.9700 14.9700 16.3968 16.3968 16.6256 16.6256 17.1137 17.1137 17.2012 17.2012 17.6785 17.6785 19.5237 19.5237 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 0.9782 0.9782 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 ( 3920 PWs) bands (ev): -75.6246 -75.6246 -75.6216 -75.6216 -48.4344 -48.4344 -41.3152 -41.3152 -41.3054 -41.3054 -39.5907 -39.5907 -39.5793 -39.5793 -39.5729 -39.5729 -39.5620 -39.5620 -22.8198 -22.8198 -21.9917 -21.9917 -21.9876 -21.9876 9.0373 9.0373 11.4805 11.4805 12.4202 12.4202 12.9930 12.9930 13.3251 13.3251 13.8511 13.8511 13.9658 13.9658 14.0822 14.0822 14.5934 14.5934 14.6814 14.6814 14.7522 14.7522 15.1234 15.1234 16.2668 16.2668 16.6708 16.6708 16.9769 16.9769 17.0334 17.0334 17.7978 17.7978 18.6465 18.6465 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 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 ( 3944 PWs) bands (ev): -75.6253 -75.6253 -75.6222 -75.6222 -48.4345 -48.4345 -41.3161 -41.3161 -41.3050 -41.3050 -39.5952 -39.5952 -39.5819 -39.5819 -39.5701 -39.5701 -39.5582 -39.5582 -22.8200 -22.8200 -21.9922 -21.9922 -21.9877 -21.9877 9.2866 9.2866 11.3374 11.3374 12.3931 12.3931 13.1541 13.1541 13.4646 13.4646 13.8105 13.8105 13.9044 13.9044 14.3601 14.3601 14.5330 14.5330 14.7323 14.7323 15.0136 15.0136 15.2564 15.2564 16.1783 16.1783 16.5469 16.5469 16.7057 16.7057 16.8158 16.8158 17.7125 17.7125 17.9781 17.9781 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3935 PWs) bands (ev): -75.6247 -75.6247 -75.6223 -75.6223 -48.4346 -48.4346 -41.3159 -41.3159 -41.3052 -41.3052 -39.5970 -39.5970 -39.5840 -39.5840 -39.5676 -39.5676 -39.5565 -39.5565 -22.8203 -22.8203 -21.9930 -21.9930 -21.9877 -21.9877 9.7246 9.7246 11.1147 11.1147 12.2940 12.2940 13.0077 13.0077 13.7255 13.7255 13.8684 13.8684 13.9842 13.9842 14.3039 14.3039 14.4583 14.4583 15.0464 15.0464 15.0911 15.0911 15.3714 15.3714 16.1059 16.1059 16.4854 16.4854 16.5358 16.5358 16.5895 16.5895 17.4730 17.4730 17.5745 17.5745 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 0.0626 0.0626 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3940 PWs) bands (ev): -75.6249 -75.6249 -75.6223 -75.6223 -48.4346 -48.4346 -41.3146 -41.3146 -41.3065 -41.3065 -39.5958 -39.5958 -39.5856 -39.5856 -39.5660 -39.5660 -39.5578 -39.5578 -22.8204 -22.8204 -21.9929 -21.9929 -21.9880 -21.9880 10.0076 10.0076 11.1369 11.1369 12.1395 12.1395 12.8781 12.8781 13.7883 13.7883 13.9604 13.9604 14.0525 14.0525 14.1812 14.1812 14.3243 14.3243 14.8195 14.8195 15.2242 15.2242 15.2755 15.2755 16.2686 16.2686 16.4831 16.4831 16.5869 16.5869 16.6682 16.6682 17.2435 17.2435 17.4370 17.4370 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 0.0734 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3927 PWs) bands (ev): -75.6241 -75.6241 -75.6223 -75.6223 -48.4346 -48.4346 -41.3126 -41.3126 -41.3082 -41.3082 -39.5917 -39.5917 -39.5861 -39.5861 -39.5657 -39.5657 -39.5614 -39.5614 -22.8203 -22.8203 -21.9922 -21.9922 -21.9885 -21.9885 9.9283 9.9283 11.3104 11.3104 11.9211 11.9211 13.0350 13.0350 13.4811 13.4811 13.8320 13.8320 14.1414 14.1414 14.2254 14.2254 14.4086 14.4086 14.6383 14.6383 14.9352 14.9352 15.1184 15.1184 16.3411 16.3411 16.4788 16.4788 16.8132 16.8132 17.0604 17.0604 17.3317 17.3317 17.7214 17.7214 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 0.9996 0.9996 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3926 PWs) bands (ev): -75.6233 -75.6233 -75.6233 -75.6233 -48.4345 -48.4345 -41.3109 -41.3109 -41.3098 -41.3098 -39.5866 -39.5866 -39.5849 -39.5849 -39.5669 -39.5669 -39.5667 -39.5667 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.7426 9.7426 10.9124 10.9124 12.2411 12.2411 13.0674 13.0674 13.3477 13.3477 13.8945 13.8945 13.9184 13.9184 14.3805 14.3805 14.4879 14.4879 14.5565 14.5565 14.6636 14.6636 14.9886 14.9886 16.4569 16.4569 16.4994 16.4994 17.0560 17.0560 17.0885 17.0885 17.4244 17.4244 18.6048 18.6048 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 0.3504 0.3504 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 3924 PWs) bands (ev): -75.6247 -75.6247 -75.6217 -75.6217 -48.4345 -48.4345 -41.3142 -41.3142 -41.3066 -41.3066 -39.5918 -39.5918 -39.5826 -39.5826 -39.5694 -39.5694 -39.5612 -39.5612 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.4736 9.4736 11.2113 11.2113 12.2245 12.2245 13.2852 13.2852 13.3072 13.3072 13.7227 13.7227 14.1075 14.1075 14.2820 14.2820 14.4525 14.4525 14.6770 14.6770 14.7415 14.7415 15.1922 15.1922 16.3188 16.3188 16.5568 16.5568 16.8878 16.8878 16.9667 16.9667 17.5156 17.5156 18.3956 18.3956 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 3920 PWs) bands (ev): -75.6246 -75.6246 -75.6216 -75.6216 -48.4344 -48.4344 -41.3152 -41.3152 -41.3054 -41.3054 -39.5907 -39.5907 -39.5793 -39.5793 -39.5729 -39.5729 -39.5620 -39.5620 -22.8198 -22.8198 -21.9917 -21.9917 -21.9876 -21.9876 9.0373 9.0373 11.4805 11.4805 12.4202 12.4202 12.9930 12.9930 13.3251 13.3251 13.8511 13.8511 13.9658 13.9658 14.0822 14.0822 14.5934 14.5934 14.6814 14.6814 14.7522 14.7522 15.1234 15.1234 16.2668 16.2668 16.6708 16.6708 16.9769 16.9769 17.0334 17.0334 17.7978 17.7978 18.6465 18.6465 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 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 ( 3919 PWs) bands (ev): -75.6252 -75.6252 -75.6210 -75.6210 -48.4343 -48.4343 -41.3154 -41.3154 -41.3052 -41.3052 -39.5898 -39.5898 -39.5781 -39.5781 -39.5744 -39.5744 -39.5627 -39.5627 -22.8197 -22.8197 -21.9913 -21.9913 -21.9877 -21.9877 8.8680 8.8680 11.7554 11.7554 12.4712 12.4712 12.7603 12.7603 13.2512 13.2512 13.8163 13.8163 13.9942 13.9942 14.0879 14.0879 14.4941 14.4941 14.7476 14.7476 14.8511 14.8511 15.0187 15.0187 16.2172 16.2172 16.7699 16.7699 16.9734 16.9734 17.0895 17.0895 18.1057 18.1057 18.4127 18.4127 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 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 ( 3927 PWs) bands (ev): -75.6241 -75.6241 -75.6223 -75.6223 -48.4346 -48.4346 -41.3126 -41.3126 -41.3082 -41.3082 -39.5917 -39.5917 -39.5861 -39.5861 -39.5657 -39.5657 -39.5614 -39.5614 -22.8203 -22.8203 -21.9922 -21.9922 -21.9885 -21.9885 9.9283 9.9283 11.3104 11.3104 11.9211 11.9211 13.0350 13.0350 13.4811 13.4811 13.8320 13.8320 14.1414 14.1414 14.2254 14.2254 14.4086 14.4086 14.6383 14.6383 14.9352 14.9352 15.1184 15.1184 16.3411 16.3411 16.4788 16.4788 16.8132 16.8132 17.0604 17.0604 17.3317 17.3317 17.7214 17.7214 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 0.9996 0.9996 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3884 PWs) bands (ev): -75.6219 -75.6219 -75.6219 -75.6219 -48.4346 -48.4346 -41.3107 -41.3107 -41.3094 -41.3094 -39.5904 -39.5904 -39.5880 -39.5880 -39.5628 -39.5628 -39.5625 -39.5625 -22.8204 -22.8204 -21.9920 -21.9920 -21.9890 -21.9890 10.1097 10.1097 11.6177 11.6177 11.6381 11.6381 12.8679 12.8679 13.6301 13.6301 13.9675 13.9675 13.9909 13.9909 14.1814 14.1814 14.4166 14.4166 14.4863 14.4863 15.0369 15.0369 15.1688 15.1688 16.3772 16.3772 16.4330 16.4330 17.0300 17.0300 17.0495 17.0495 17.0786 17.0786 17.3461 17.3461 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 0.9947 0.9947 0.7588 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3923 PWs) bands (ev): -75.6234 -75.6234 -75.6229 -75.6229 -48.4345 -48.4345 -41.3113 -41.3113 -41.3094 -41.3094 -39.5875 -39.5875 -39.5852 -39.5852 -39.5672 -39.5672 -39.5651 -39.5651 -22.8201 -22.8201 -21.9920 -21.9920 -21.9881 -21.9881 9.7029 9.7029 11.1834 11.1834 12.0882 12.0882 13.0678 13.0678 13.2462 13.2462 13.7440 13.7440 14.1932 14.1932 14.3819 14.3819 14.4508 14.4508 14.5303 14.5303 14.7632 14.7632 14.9534 14.9534 16.3854 16.3854 16.5421 16.5421 16.8975 16.8975 17.2020 17.2020 17.4757 17.4757 18.1475 18.1475 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 0.9904 0.9904 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 3926 PWs) bands (ev): -75.6233 -75.6233 -75.6233 -75.6233 -48.4345 -48.4345 -41.3109 -41.3109 -41.3098 -41.3098 -39.5866 -39.5866 -39.5849 -39.5849 -39.5669 -39.5669 -39.5667 -39.5667 -22.8200 -22.8200 -21.9922 -21.9922 -21.9878 -21.9878 9.7426 9.7426 10.9124 10.9124 12.2411 12.2411 13.0674 13.0674 13.3477 13.3477 13.8945 13.8945 13.9184 13.9184 14.3805 14.3805 14.4879 14.4879 14.5565 14.5565 14.6636 14.6636 14.9886 14.9886 16.4569 16.4569 16.4994 16.4994 17.0560 17.0560 17.0885 17.0885 17.4244 17.4244 18.6048 18.6048 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 0.3504 0.3504 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 3919 PWs) bands (ev): -75.6236 -75.6236 -75.6224 -75.6224 -48.4345 -48.4345 -41.3119 -41.3119 -41.3087 -41.3087 -39.5896 -39.5896 -39.5857 -39.5857 -39.5665 -39.5665 -39.5630 -39.5630 -22.8202 -22.8202 -21.9919 -21.9919 -21.9885 -21.9885 9.7552 9.7552 11.4830 11.4830 11.8637 11.8637 13.0748 13.0748 13.2643 13.2643 13.8553 13.8553 14.1082 14.1082 14.2283 14.2283 14.5135 14.5135 14.6029 14.6029 14.9130 14.9130 14.9597 14.9597 16.3397 16.3397 16.5249 16.5249 16.9204 16.9204 17.1170 17.1170 17.4208 17.4208 17.7938 17.7938 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 0.9997 0.9997 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 3927 PWs) bands (ev): -75.6241 -75.6241 -75.6223 -75.6223 -48.4346 -48.4346 -41.3126 -41.3126 -41.3082 -41.3082 -39.5917 -39.5917 -39.5861 -39.5861 -39.5657 -39.5657 -39.5614 -39.5614 -22.8203 -22.8203 -21.9922 -21.9922 -21.9885 -21.9885 9.9283 9.9283 11.3104 11.3104 11.9211 11.9211 13.0350 13.0350 13.4811 13.4811 13.8320 13.8320 14.1414 14.1414 14.2254 14.2254 14.4086 14.4086 14.6383 14.6383 14.9352 14.9352 15.1184 15.1184 16.3411 16.3411 16.4788 16.4788 16.8132 16.8132 17.0604 17.0604 17.3317 17.3317 17.7214 17.7214 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 0.9996 0.9996 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3907 PWs) bands (ev): -75.6230 -75.6230 -75.6223 -75.6223 -48.4346 -48.4346 -41.3128 -41.3128 -41.3077 -41.3077 -39.5926 -39.5926 -39.5859 -39.5859 -39.5654 -39.5654 -39.5605 -39.5605 -22.8203 -22.8203 -21.9924 -21.9924 -21.9883 -21.9883 10.0144 10.0144 11.3439 11.3439 11.7943 11.7943 13.0040 13.0040 13.5590 13.5590 13.7281 13.7281 14.2290 14.2290 14.2820 14.2820 14.4284 14.4284 14.7797 14.7797 14.9013 14.9013 15.0459 15.0459 16.3099 16.3099 16.4537 16.4537 16.6163 16.6163 17.2836 17.2836 17.5151 17.5151 17.5576 17.5576 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 0.4065 0.4065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.4485 ev ! total energy = -712.75061218 Ry Harris-Foulkes estimate = -712.75061219 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -389.20105067 Ry hartree contribution = 220.79393574 Ry xc contribution = -81.03555476 Ry ewald contribution = -463.30759324 Ry smearing contrib. (-TS) = -0.00034926 Ry convergence has been achieved in 13 iterations Writing output data file AlVCo2.save init_run : 2.81s CPU 2.94s WALL ( 1 calls) electrons : 110.47s CPU 112.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.60s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.73s CPU 94.05s WALL ( 13 calls) sum_band : 16.46s CPU 16.63s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.07s WALL ( 14 calls) newd : 1.15s CPU 1.19s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 1755 calls) cegterg : 88.93s CPU 89.83s WALL ( 845 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.85s WALL ( 845 calls) addusdens : 0.82s CPU 0.83s WALL ( 13 calls) Called by *egterg: h_psi : 62.89s CPU 63.55s WALL ( 3189 calls) s_psi : 2.22s CPU 2.23s WALL ( 3189 calls) g_psi : 0.09s CPU 0.10s WALL ( 2279 calls) cdiaghg : 18.80s CPU 18.97s WALL ( 3124 calls) cegterg:over : 2.12s CPU 2.21s WALL ( 2279 calls) cegterg:upda : 1.75s CPU 1.79s WALL ( 2279 calls) cegterg:last : 0.78s CPU 0.73s WALL ( 845 calls) cdiaghg:chol : 1.15s CPU 1.11s WALL ( 3124 calls) cdiaghg:inve : 0.62s CPU 0.64s WALL ( 3124 calls) cdiaghg:para : 1.15s CPU 1.10s WALL ( 6248 calls) Called by h_psi: h_psi:vloc : 55.58s CPU 56.10s WALL ( 3189 calls) h_psi:vnl : 7.15s CPU 7.31s WALL ( 3189 calls) add_vuspsi : 3.90s CPU 3.78s WALL ( 3189 calls) General routines calbec : 4.36s CPU 4.66s WALL ( 4034 calls) fft : 0.15s CPU 0.17s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 62.74s CPU 63.36s WALL ( 611300 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 21.11s CPU 21.27s WALL ( 611826 calls) PWSCF : 1m58.18s CPU 2m 1.97s WALL This run was terminated on: 18:38:14 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=