Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:10:22 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 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 35 35 10 847 847 135 Max 36 36 11 852 852 139 Sum 1285 1285 379 30587 30587 4909 bravais-lattice index = 14 lattice parameter (alat) = 7.6460 a.u. unit-cell volume = 316.0677 (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 = 320.0000 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)= 7.645954 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 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: 30587 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 230, 60) NL pseudopotentials 0.24 Mb ( 115, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 230, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.88693, renormalised to 50.00000 Starting wfc are 48 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 18.6 secs total energy = -688.47775147 Ry Harris-Foulkes estimate = -689.31413324 Ry estimated scf accuracy < 1.05424811 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.2 total cpu time spent up to now is 28.8 secs total energy = -687.88880692 Ry Harris-Foulkes estimate = -690.27261103 Ry estimated scf accuracy < 8.31191207 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 39.3 secs total energy = -688.55401759 Ry Harris-Foulkes estimate = -689.25230505 Ry estimated scf accuracy < 4.36239041 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.3 total cpu time spent up to now is 47.2 secs total energy = -689.04059673 Ry Harris-Foulkes estimate = -689.06879393 Ry estimated scf accuracy < 0.18802569 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.5 total cpu time spent up to now is 53.8 secs total energy = -689.03851817 Ry Harris-Foulkes estimate = -689.04831699 Ry estimated scf accuracy < 0.07462710 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 60.7 secs total energy = -689.04141010 Ry Harris-Foulkes estimate = -689.04232250 Ry estimated scf accuracy < 0.01152307 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68.4 secs total energy = -689.04143117 Ry Harris-Foulkes estimate = -689.04198349 Ry estimated scf accuracy < 0.00356978 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 2.9 total cpu time spent up to now is 75.9 secs total energy = -689.04170391 Ry Harris-Foulkes estimate = -689.04176150 Ry estimated scf accuracy < 0.00016004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 3.9 total cpu time spent up to now is 85.1 secs total energy = -689.04173073 Ry Harris-Foulkes estimate = -689.04174467 Ry estimated scf accuracy < 0.00007155 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.6 total cpu time spent up to now is 91.6 secs total energy = -689.04173632 Ry Harris-Foulkes estimate = -689.04173647 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.1 total cpu time spent up to now is 102.7 secs total energy = -689.04173680 Ry Harris-Foulkes estimate = -689.04173700 Ry estimated scf accuracy < 0.00000145 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.5 total cpu time spent up to now is 109.4 secs total energy = -689.04173685 Ry Harris-Foulkes estimate = -689.04173687 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 1.2 total cpu time spent up to now is 115.9 secs total energy = -689.04173681 Ry Harris-Foulkes estimate = -689.04173686 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.2 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -74.2281 -74.2281 -74.2157 -74.2157 -39.9392 -39.9392 -39.9050 -39.9050 -39.3867 -39.3867 -38.2098 -38.2098 -38.2098 -38.2098 -38.1709 -38.1709 -38.1709 -38.1709 -16.1289 -16.1289 -15.4776 -15.4776 -15.4776 -15.4776 6.4545 6.4545 13.7020 13.7020 13.7020 13.7020 13.7260 13.7260 13.8677 13.8677 13.8677 13.8677 15.8994 15.8994 15.8994 15.8994 15.9203 15.9203 17.1259 17.1259 17.1259 17.1259 17.1521 17.1521 17.3264 17.3264 17.3264 17.3264 19.4267 19.4267 19.4267 19.4267 21.0862 21.0862 21.0902 21.0902 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 ( 3780 PWs) bands (ev): -74.2252 -74.2252 -74.2149 -74.2149 -39.9377 -39.9377 -39.9076 -39.9076 -39.3863 -39.3863 -38.2082 -38.2082 -38.2081 -38.2081 -38.1719 -38.1719 -38.1698 -38.1698 -16.1299 -16.1299 -15.4801 -15.4801 -15.4776 -15.4776 6.6630 6.6630 13.4894 13.4894 13.4909 13.4909 13.5094 13.5094 14.2077 14.2077 14.2140 14.2140 15.8283 15.8283 15.8289 15.8289 15.8388 15.8388 16.6809 16.6809 16.7810 16.7810 16.7902 16.7902 17.6757 17.6757 17.6866 17.6866 19.2925 19.2925 19.3002 19.3002 20.7593 20.7593 21.3917 21.3927 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 ( 3807 PWs) bands (ev): -74.2251 -74.2251 -74.2164 -74.2164 -39.9353 -39.9353 -39.9154 -39.9154 -39.3856 -39.3856 -38.2041 -38.2041 -38.2035 -38.2035 -38.1764 -38.1764 -38.1702 -38.1702 -16.1325 -16.1325 -15.4860 -15.4860 -15.4778 -15.4778 7.2490 7.2490 12.8326 12.8326 13.3512 13.3512 13.3655 13.3655 14.6585 14.6585 14.6648 14.6648 15.2914 15.2914 15.6552 15.6552 15.6601 15.6601 16.3599 16.3599 16.4035 16.4035 16.4492 16.4492 17.9675 17.9675 17.9863 17.9863 19.1868 19.1868 19.2020 19.2020 20.6090 20.6090 21.8183 21.8183 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 0.0000 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 0.0000 0.4593 ( 3825 PWs) bands (ev): -74.2237 -74.2237 -74.2188 -74.2188 -39.9346 -39.9346 -39.9213 -39.9213 -39.3851 -39.3851 -38.1979 -38.1979 -38.1962 -38.1962 -38.1830 -38.1830 -38.1731 -38.1731 -16.1350 -16.1350 -15.4918 -15.4918 -15.4780 -15.4780 8.0661 8.0661 11.7571 11.7571 13.3180 13.3180 13.3357 13.3357 15.0198 15.0198 15.0378 15.0378 15.1287 15.1287 15.4946 15.4946 15.5148 15.5148 16.0640 16.0640 16.0976 16.0976 16.2764 16.2764 18.0530 18.0530 18.0859 18.0859 19.3654 19.3654 19.3714 19.3714 19.9652 19.9652 21.1364 21.1364 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 0.0000 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 0.0000-0.6124 ( 3828 PWs) bands (ev): -74.2213 -74.2213 -74.2213 -74.2213 -39.9355 -39.9355 -39.9226 -39.9226 -39.3849 -39.3849 -38.1913 -38.1913 -38.1908 -38.1908 -38.1902 -38.1902 -38.1762 -38.1762 -16.1361 -16.1361 -15.4942 -15.4942 -15.4780 -15.4780 8.5895 8.5895 11.0951 11.0951 13.3199 13.3199 13.3392 13.3392 15.1523 15.1523 15.2120 15.2120 15.3006 15.3006 15.4155 15.4155 15.4661 15.4661 15.9123 15.9123 15.9657 15.9657 16.0733 16.0733 18.0531 18.0531 18.0924 18.0924 19.5295 19.5295 19.5349 19.5349 19.5522 19.5522 21.0682 21.0682 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 0.0000 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 0.1443-0.0510 ( 3780 PWs) bands (ev): -74.2252 -74.2252 -74.2149 -74.2149 -39.9377 -39.9377 -39.9076 -39.9076 -39.3863 -39.3863 -38.2082 -38.2082 -38.2081 -38.2081 -38.1719 -38.1719 -38.1698 -38.1698 -16.1299 -16.1299 -15.4801 -15.4801 -15.4776 -15.4776 6.6630 6.6630 13.4894 13.4894 13.4909 13.4909 13.5094 13.5094 14.2077 14.2077 14.2140 14.2140 15.8283 15.8283 15.8289 15.8289 15.8388 15.8388 16.6809 16.6809 16.7810 16.7810 16.7902 16.7902 17.6757 17.6757 17.6866 17.6866 19.2925 19.2925 19.3002 19.3002 20.7593 20.7593 21.3917 21.3925 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 ( 3803 PWs) bands (ev): -74.2252 -74.2252 -74.2162 -74.2162 -39.9376 -39.9376 -39.9088 -39.9088 -39.3862 -39.3862 -38.2107 -38.2107 -38.2054 -38.2054 -38.1721 -38.1721 -38.1697 -38.1697 -16.1303 -16.1303 -15.4804 -15.4804 -15.4781 -15.4781 6.7303 6.7303 13.0340 13.0340 13.8020 13.8020 13.8188 13.8188 14.0056 14.0056 14.2959 14.2959 15.5200 15.5200 15.9523 15.9523 15.9644 15.9644 16.6517 16.6517 16.7974 16.7974 16.8157 16.8157 17.3214 17.3214 17.8571 17.8571 19.1419 19.1419 19.2792 19.2792 20.6444 20.6444 21.4694 21.4694 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 0.0736 0.0736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3810 PWs) bands (ev): -74.2252 -74.2252 -74.2164 -74.2164 -39.9353 -39.9353 -39.9153 -39.9153 -39.3856 -39.3856 -38.2096 -38.2096 -38.1999 -38.1999 -38.1755 -38.1755 -38.1693 -38.1693 -16.1323 -16.1323 -15.4849 -15.4849 -15.4786 -15.4786 7.1833 7.1833 12.6172 12.6172 13.6631 13.6631 13.7067 13.7067 14.4125 14.4125 14.6357 14.6357 15.0615 15.0615 15.8263 15.8263 15.9250 15.9250 16.3451 16.3451 16.4131 16.4131 16.5881 16.5881 17.5057 17.5057 18.1683 18.1683 18.9318 18.9318 19.1324 19.1324 20.6587 20.6587 21.3503 21.3503 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 0.4082 ( 3817 PWs) bands (ev): -74.2237 -74.2237 -74.2182 -74.2182 -39.9345 -39.9345 -39.9212 -39.9212 -39.3850 -39.3850 -38.2051 -38.2051 -38.1932 -38.1932 -38.1809 -38.1809 -38.1710 -38.1710 -16.1348 -16.1348 -15.4903 -15.4903 -15.4791 -15.4791 7.9139 7.9139 12.0410 12.0410 13.2468 13.2468 13.5963 13.5963 14.8076 14.8076 14.8409 14.8409 15.0571 15.0571 15.5618 15.5618 15.7768 15.7768 16.0501 16.0501 16.1070 16.1070 16.5019 16.5019 17.7603 17.7603 18.2185 18.2185 19.0277 19.0277 19.1851 19.1851 20.2064 20.2064 20.9304 20.9304 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 0.9899 0.9899 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 ( 3812 PWs) bands (ev): -74.2212 -74.2212 -74.2202 -74.2202 -39.9361 -39.9361 -39.9225 -39.9225 -39.3847 -39.3847 -38.1988 -38.1988 -38.1899 -38.1899 -38.1837 -38.1837 -38.1749 -38.1749 -16.1363 -16.1363 -15.4935 -15.4935 -15.4795 -15.4795 8.5812 8.5812 11.3333 11.3333 13.1101 13.1101 13.4753 13.4753 14.9496 14.9496 15.0672 15.0672 15.2425 15.2425 15.6164 15.6164 15.6584 15.6584 15.8747 15.8747 15.9344 15.9344 16.2293 16.2293 17.9771 17.9771 18.0541 18.0541 19.2271 19.2271 19.4224 19.4224 19.5566 19.5566 20.9452 20.9452 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 0.0000 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 0.1443-0.5103 ( 3812 PWs) bands (ev): -74.2225 -74.2225 -74.2190 -74.2190 -39.9357 -39.9357 -39.9222 -39.9222 -39.3848 -39.3848 -38.1994 -38.1994 -38.1898 -38.1898 -38.1852 -38.1852 -38.1734 -38.1734 -16.1360 -16.1360 -15.4927 -15.4927 -15.4795 -15.4795 8.4107 8.4107 11.5440 11.5440 13.2242 13.2242 13.3273 13.3273 14.8530 14.8530 15.1579 15.1579 15.2210 15.2210 15.4244 15.4244 15.7985 15.7985 15.8659 15.8659 16.0050 16.0050 16.2704 16.2704 17.8491 17.8491 18.2083 18.2083 19.2856 19.2856 19.3402 19.3402 19.6573 19.6573 21.0468 21.0468 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 0.1250 0.1250 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 ( 3809 PWs) bands (ev): -74.2242 -74.2242 -74.2172 -74.2172 -39.9346 -39.9346 -39.9193 -39.9193 -39.3852 -39.3852 -38.2050 -38.2050 -38.1965 -38.1965 -38.1798 -38.1798 -38.1701 -38.1701 -16.1340 -16.1340 -15.4885 -15.4885 -15.4790 -15.4790 7.6539 7.6539 12.3897 12.3897 13.2271 13.2271 13.5632 13.5632 14.5896 14.5896 15.0060 15.0060 15.0474 15.0474 15.3883 15.3883 15.9306 15.9306 16.0609 16.0609 16.2674 16.2674 16.4670 16.4670 17.6355 17.6355 18.4414 18.4414 18.9877 18.9877 19.2051 19.2051 20.5271 20.5271 21.2584 21.2584 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 ( 3789 PWs) bands (ev): -74.2247 -74.2247 -74.2157 -74.2157 -39.9361 -39.9361 -39.9124 -39.9124 -39.3859 -39.3859 -38.2083 -38.2083 -38.2033 -38.2033 -38.1744 -38.1744 -38.1693 -38.1693 -16.1315 -16.1315 -15.4832 -15.4832 -15.4782 -15.4782 6.9949 6.9949 13.0172 13.0172 13.2693 13.2693 13.8510 13.8510 14.2416 14.2416 14.5937 14.5937 15.4074 15.4074 15.6066 15.6066 15.9764 15.9764 16.4804 16.4804 16.5334 16.5334 16.5577 16.5577 17.4768 17.4768 18.2325 18.2325 19.0339 19.0339 19.2436 19.2436 20.7904 20.7904 21.4730 21.4730 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 ( 3807 PWs) bands (ev): -74.2251 -74.2251 -74.2164 -74.2164 -39.9353 -39.9353 -39.9154 -39.9154 -39.3856 -39.3856 -38.2041 -38.2041 -38.2035 -38.2035 -38.1764 -38.1764 -38.1702 -38.1702 -16.1325 -16.1325 -15.4860 -15.4860 -15.4778 -15.4778 7.2490 7.2490 12.8326 12.8326 13.3512 13.3512 13.3655 13.3655 14.6585 14.6585 14.6648 14.6648 15.2913 15.2913 15.6552 15.6552 15.6601 15.6601 16.3599 16.3599 16.4035 16.4035 16.4492 16.4492 17.9675 17.9675 17.9863 17.9863 19.1868 19.1868 19.2020 19.2020 20.6090 20.6090 21.8183 21.8183 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 0.0000 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 0.0510 ( 3810 PWs) bands (ev): -74.2252 -74.2252 -74.2164 -74.2164 -39.9353 -39.9353 -39.9153 -39.9153 -39.3856 -39.3856 -38.2096 -38.2096 -38.1999 -38.1999 -38.1755 -38.1755 -38.1693 -38.1693 -16.1323 -16.1323 -15.4849 -15.4849 -15.4786 -15.4786 7.1833 7.1833 12.6172 12.6172 13.6631 13.6631 13.7067 13.7067 14.4125 14.4125 14.6357 14.6357 15.0615 15.0615 15.8263 15.8263 15.9250 15.9250 16.3451 16.3451 16.4131 16.4131 16.5881 16.5881 17.5057 17.5057 18.1683 18.1683 18.9318 18.9318 19.1324 19.1324 20.6587 20.6587 21.3503 21.3503 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 0.2041 ( 3831 PWs) bands (ev): -74.2254 -74.2254 -74.2171 -74.2171 -39.9337 -39.9337 -39.9201 -39.9201 -39.3850 -39.3850 -38.2127 -38.2127 -38.1945 -38.1945 -38.1768 -38.1768 -38.1683 -38.1683 -16.1336 -16.1336 -15.4870 -15.4870 -15.4795 -15.4795 7.4745 7.4745 12.1712 12.1712 14.0739 14.0739 14.0914 14.0914 14.3737 14.3737 14.5691 14.5691 14.6327 14.6327 16.0392 16.0392 16.0678 16.0678 16.2161 16.2161 16.2667 16.2667 16.6116 16.6116 17.3098 17.3098 18.1101 18.1101 18.5567 18.5567 18.8728 18.8728 20.4462 20.4462 21.1492 21.1496 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 0.3572 ( 3827 PWs) bands (ev): -74.2242 -74.2242 -74.2180 -74.2180 -39.9332 -39.9332 -39.9247 -39.9247 -39.3844 -39.3844 -38.2117 -38.2117 -38.1885 -38.1885 -38.1800 -38.1800 -38.1684 -38.1684 -16.1355 -16.1355 -15.4907 -15.4907 -15.4805 -15.4805 8.0355 8.0355 11.8628 11.8628 13.6273 13.6273 14.0584 14.0584 14.5021 14.5021 14.7347 14.7347 14.8500 14.8500 15.7313 15.7313 15.8204 15.8204 16.1346 16.1346 16.2112 16.2112 16.6729 16.6729 17.4486 17.4486 18.1746 18.1746 18.4088 18.4088 18.7599 18.7599 20.2704 20.2704 20.4147 20.4147 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 0.2887-0.7144 ( 3830 PWs) bands (ev): -74.2227 -74.2227 -74.2197 -74.2197 -39.9371 -39.9371 -39.9238 -39.9238 -39.3842 -39.3842 -38.2071 -38.2071 -38.1877 -38.1877 -38.1793 -38.1793 -38.1718 -38.1718 -16.1370 -16.1370 -15.4928 -15.4928 -15.4819 -15.4819 8.6208 8.6208 11.6982 11.6982 12.8941 12.8941 13.8732 13.8732 14.6238 14.6238 14.9701 14.9701 15.1616 15.1616 15.6222 15.6222 15.6805 15.6805 16.0072 16.0072 16.0738 16.0738 16.4966 16.4966 17.7565 17.7565 17.9561 17.9561 18.6068 18.6068 19.0662 19.0662 19.6099 19.6099 20.1855 20.1855 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 0.9923 0.9923 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 3824 PWs) bands (ev): -74.2212 -74.2212 -74.2208 -74.2208 -39.9385 -39.9385 -39.9225 -39.9225 -39.3843 -39.3843 -38.2025 -38.2025 -38.1899 -38.1899 -38.1798 -38.1798 -38.1733 -38.1733 -16.1372 -16.1372 -15.4926 -15.4926 -15.4826 -15.4826 8.7452 8.7452 11.7787 11.7787 12.6421 12.6421 13.5825 13.5825 14.6063 14.6063 15.0628 15.0628 15.4084 15.4084 15.6974 15.6974 15.7679 15.7679 15.8334 15.8334 16.0222 16.0222 16.2371 16.2371 17.7557 17.7557 18.0901 18.0901 18.8219 18.8219 19.3185 19.3185 19.5179 19.5179 20.0055 20.0055 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 0.9928 0.9928 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 ( 3803 PWs) bands (ev): -74.2228 -74.2228 -74.2181 -74.2181 -39.9360 -39.9360 -39.9218 -39.9218 -39.3847 -39.3847 -38.2034 -38.2034 -38.1880 -38.1880 -38.1856 -38.1856 -38.1705 -38.1705 -16.1359 -16.1359 -15.4908 -15.4908 -15.4813 -15.4813 8.2635 8.2635 12.0594 12.0594 13.0675 13.0675 13.3233 13.3233 14.5639 14.5639 15.1650 15.1650 15.2720 15.2720 15.4007 15.4007 15.7297 15.7297 16.0336 16.0336 16.1383 16.1383 16.3309 16.3309 17.6262 17.6262 18.4219 18.4219 19.0533 19.0533 19.1137 19.1137 19.9505 19.9505 20.2915 20.2915 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 ( 3809 PWs) bands (ev): -74.2242 -74.2242 -74.2172 -74.2172 -39.9346 -39.9346 -39.9193 -39.9193 -39.3852 -39.3852 -38.2050 -38.2050 -38.1965 -38.1965 -38.1798 -38.1798 -38.1701 -38.1701 -16.1340 -16.1340 -15.4885 -15.4885 -15.4790 -15.4790 7.6539 7.6539 12.3897 12.3897 13.2271 13.2271 13.5632 13.5632 14.5896 14.5896 15.0060 15.0060 15.0474 15.0474 15.3883 15.3883 15.9306 15.9306 16.0609 16.0609 16.2674 16.2674 16.4670 16.4670 17.6355 17.6355 18.4414 18.4414 18.9877 18.9877 19.2051 19.2051 20.5271 20.5271 21.2584 21.2584 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 ( 3825 PWs) bands (ev): -74.2237 -74.2237 -74.2188 -74.2188 -39.9346 -39.9346 -39.9213 -39.9213 -39.3851 -39.3851 -38.1979 -38.1979 -38.1962 -38.1962 -38.1830 -38.1830 -38.1731 -38.1731 -16.1350 -16.1350 -15.4918 -15.4918 -15.4780 -15.4780 8.0661 8.0661 11.7571 11.7571 13.3180 13.3180 13.3357 13.3357 15.0198 15.0198 15.0378 15.0378 15.1287 15.1287 15.4946 15.4946 15.5148 15.5148 16.0640 16.0640 16.0976 16.0976 16.2764 16.2764 18.0530 18.0530 18.0859 18.0859 19.3654 19.3654 19.3714 19.3714 19.9652 19.9652 21.1364 21.1364 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 0.0000 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 0.4330-0.0000 ( 3817 PWs) bands (ev): -74.2237 -74.2237 -74.2182 -74.2182 -39.9345 -39.9345 -39.9212 -39.9212 -39.3850 -39.3850 -38.2051 -38.2051 -38.1932 -38.1932 -38.1809 -38.1809 -38.1710 -38.1710 -16.1348 -16.1348 -15.4903 -15.4903 -15.4791 -15.4791 7.9139 7.9139 12.0410 12.0410 13.2468 13.2468 13.5963 13.5963 14.8076 14.8076 14.8409 14.8409 15.0571 15.0571 15.5618 15.5618 15.7768 15.7768 16.0501 16.0501 16.1070 16.1070 16.5019 16.5019 17.7603 17.7603 18.2185 18.2185 19.0277 19.0277 19.1851 19.1851 20.2064 20.2064 20.9304 20.9304 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 0.9899 0.9899 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 ( 3827 PWs) bands (ev): -74.2242 -74.2242 -74.2180 -74.2180 -39.9332 -39.9332 -39.9247 -39.9247 -39.3844 -39.3844 -38.2117 -38.2117 -38.1885 -38.1885 -38.1800 -38.1800 -38.1684 -38.1684 -16.1355 -16.1355 -15.4907 -15.4907 -15.4805 -15.4805 8.0355 8.0355 11.8628 11.8628 13.6273 13.6273 14.0584 14.0584 14.5021 14.5021 14.7347 14.7347 14.8500 14.8500 15.7313 15.7313 15.8204 15.8204 16.1346 16.1346 16.2112 16.2112 16.6729 16.6729 17.4486 17.4486 18.1746 18.1746 18.4088 18.4088 18.7599 18.7599 20.2704 20.2704 20.4147 20.4147 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 0.3062 ( 3824 PWs) bands (ev): -74.2239 -74.2239 -74.2180 -74.2180 -39.9309 -39.9309 -39.9299 -39.9299 -39.3838 -39.3838 -38.2147 -38.2147 -38.1836 -38.1836 -38.1809 -38.1809 -38.1667 -38.1667 -16.1368 -16.1368 -15.4933 -15.4933 -15.4808 -15.4808 8.3696 8.3696 11.6229 11.6229 13.7964 13.7964 14.4282 14.4282 14.4377 14.4377 14.5854 14.5854 14.8329 14.8329 15.5827 15.5827 15.6141 15.6141 16.3935 16.3935 16.4380 16.4380 16.7080 16.7080 17.3010 17.3010 17.9656 17.9656 18.1379 18.1379 18.3690 18.3690 20.0343 20.0343 20.0457 20.0457 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 0.4330-0.7655 ( 3836 PWs) bands (ev): -74.2228 -74.2228 -74.2198 -74.2198 -39.9365 -39.9365 -39.9267 -39.9267 -39.3836 -39.3836 -38.2134 -38.2134 -38.1846 -38.1846 -38.1786 -38.1786 -38.1677 -38.1677 -16.1378 -16.1378 -15.4945 -15.4945 -15.4820 -15.4820 8.7272 8.7272 11.6308 11.6308 13.2513 13.2513 14.3791 14.3791 14.3811 14.3811 14.8537 14.8537 15.0017 15.0017 15.4552 15.4552 15.4925 15.4925 16.3420 16.3420 16.4039 16.4039 16.6739 16.6739 17.4820 17.4820 17.8047 17.8047 18.2071 18.2071 18.4521 18.4521 19.6079 19.6079 19.6505 19.6505 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 0.7890 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3811 PWs) bands (ev): -74.2217 -74.2217 -74.2195 -74.2195 -39.9393 -39.9393 -39.9235 -39.9235 -39.3838 -39.3838 -38.2081 -38.2081 -38.1881 -38.1881 -38.1748 -38.1748 -38.1725 -38.1725 -16.1379 -16.1379 -15.4934 -15.4934 -15.4835 -15.4835 8.8796 8.8796 11.9376 11.9376 12.5238 12.5238 14.0036 14.0036 14.4066 14.4066 15.0240 15.0240 15.2360 15.2360 15.5852 15.5852 15.6452 15.6452 16.1355 16.1355 16.2293 16.2293 16.3182 16.3182 17.7288 17.7288 17.8244 17.8244 18.3641 18.3641 19.2254 19.2254 19.4297 19.4297 19.5800 19.5800 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 0.9990 0.9990 0.4681 0.4681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3824 PWs) bands (ev): -74.2212 -74.2212 -74.2208 -74.2208 -39.9385 -39.9385 -39.9225 -39.9225 -39.3843 -39.3843 -38.2025 -38.2025 -38.1899 -38.1899 -38.1798 -38.1798 -38.1733 -38.1733 -16.1372 -16.1372 -15.4926 -15.4926 -15.4826 -15.4826 8.7452 8.7452 11.7787 11.7787 12.6421 12.6421 13.5825 13.5825 14.6063 14.6063 15.0628 15.0628 15.4084 15.4084 15.6974 15.6974 15.7679 15.7679 15.8334 15.8334 16.0222 16.0222 16.2371 16.2371 17.7557 17.7557 18.0901 18.0901 18.8219 18.8219 19.3185 19.3185 19.5179 19.5179 20.0055 20.0055 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 0.9928 0.9928 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 ( 3812 PWs) bands (ev): -74.2225 -74.2225 -74.2190 -74.2190 -39.9357 -39.9357 -39.9222 -39.9222 -39.3848 -39.3848 -38.1994 -38.1994 -38.1898 -38.1898 -38.1852 -38.1852 -38.1734 -38.1734 -16.1360 -16.1360 -15.4927 -15.4927 -15.4795 -15.4795 8.4107 8.4107 11.5440 11.5440 13.2242 13.2242 13.3273 13.3273 14.8530 14.8530 15.1579 15.1579 15.2210 15.2210 15.4244 15.4244 15.7985 15.7985 15.8659 15.8659 16.0050 16.0050 16.2704 16.2704 17.8491 17.8491 18.2083 18.2083 19.2856 19.2856 19.3402 19.3402 19.6573 19.6573 21.0468 21.0468 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 0.1250 0.1250 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 ( 3828 PWs) bands (ev): -74.2213 -74.2213 -74.2213 -74.2213 -39.9355 -39.9355 -39.9226 -39.9226 -39.3849 -39.3849 -38.1913 -38.1913 -38.1908 -38.1908 -38.1902 -38.1902 -38.1762 -38.1762 -16.1361 -16.1361 -15.4942 -15.4942 -15.4780 -15.4780 8.5895 8.5895 11.0952 11.0952 13.3199 13.3199 13.3392 13.3392 15.1523 15.1523 15.2120 15.2120 15.3006 15.3006 15.4155 15.4155 15.4661 15.4661 15.9123 15.9123 15.9657 15.9657 16.0733 16.0733 18.0531 18.0531 18.0924 18.0924 19.5295 19.5295 19.5349 19.5349 19.5522 19.5522 21.0682 21.0682 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 0.0000 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 0.3572 ( 3812 PWs) bands (ev): -74.2212 -74.2212 -74.2202 -74.2202 -39.9361 -39.9361 -39.9225 -39.9225 -39.3847 -39.3847 -38.1988 -38.1988 -38.1899 -38.1899 -38.1837 -38.1837 -38.1749 -38.1749 -16.1363 -16.1363 -15.4935 -15.4935 -15.4795 -15.4795 8.5812 8.5812 11.3333 11.3333 13.1101 13.1101 13.4753 13.4753 14.9496 14.9496 15.0672 15.0672 15.2425 15.2425 15.6164 15.6164 15.6584 15.6584 15.8747 15.8747 15.9344 15.9344 16.2292 16.2292 17.9771 17.9771 18.0541 18.0541 19.2271 19.2271 19.4224 19.4224 19.5566 19.5566 20.9452 20.9452 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 0.0000 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 0.5103 ( 3830 PWs) bands (ev): -74.2227 -74.2227 -74.2197 -74.2197 -39.9371 -39.9371 -39.9238 -39.9238 -39.3842 -39.3842 -38.2071 -38.2071 -38.1877 -38.1877 -38.1793 -38.1793 -38.1718 -38.1718 -16.1370 -16.1370 -15.4928 -15.4928 -15.4819 -15.4819 8.6208 8.6208 11.6982 11.6982 12.8941 12.8941 13.8732 13.8732 14.6238 14.6238 14.9701 14.9701 15.1616 15.1616 15.6222 15.6222 15.6805 15.6805 16.0072 16.0072 16.0738 16.0738 16.4966 16.4966 17.7565 17.7565 17.9561 17.9561 18.6068 18.6068 19.0662 19.0662 19.6099 19.6099 20.1855 20.1855 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 0.9923 0.9923 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 0.6634 ( 3836 PWs) bands (ev): -74.2228 -74.2228 -74.2198 -74.2198 -39.9365 -39.9365 -39.9267 -39.9267 -39.3836 -39.3836 -38.2134 -38.2134 -38.1846 -38.1846 -38.1786 -38.1786 -38.1677 -38.1677 -16.1378 -16.1378 -15.4945 -15.4945 -15.4820 -15.4820 8.7272 8.7272 11.6308 11.6308 13.2513 13.2513 14.3791 14.3791 14.3811 14.3811 14.8537 14.8537 15.0017 15.0017 15.4552 15.4552 15.4925 15.4925 16.3420 16.3420 16.4039 16.4039 16.6739 16.6739 17.4820 17.4820 17.8047 17.8047 18.2071 18.2071 18.4521 18.4521 19.6079 19.6079 19.6505 19.6505 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 0.7890 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3812 PWs) bands (ev): -74.2214 -74.2214 -74.2198 -74.2198 -39.9348 -39.9348 -39.9288 -39.9288 -39.3833 -39.3833 -38.2157 -38.2157 -38.1822 -38.1822 -38.1795 -38.1795 -38.1656 -38.1656 -16.1381 -16.1381 -15.4958 -15.4958 -15.4814 -15.4814 8.7885 8.7885 11.5425 11.5425 13.5141 13.5141 14.3107 14.3107 14.6445 14.6445 14.6490 14.6490 15.0743 15.0743 15.3081 15.3081 15.3558 15.3558 16.5692 16.5692 16.6118 16.6118 16.7678 16.7678 17.2929 17.2929 17.7470 17.7470 18.1038 18.1038 18.1238 18.1238 19.5057 19.5057 19.5149 19.5149 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3810 PWs) bands (ev): -74.2252 -74.2252 -74.2164 -74.2164 -39.9353 -39.9353 -39.9153 -39.9153 -39.3856 -39.3856 -38.2096 -38.2096 -38.1999 -38.1999 -38.1755 -38.1755 -38.1693 -38.1693 -16.1323 -16.1323 -15.4849 -15.4849 -15.4786 -15.4786 7.1833 7.1833 12.6172 12.6172 13.6631 13.6631 13.7067 13.7067 14.4125 14.4125 14.6357 14.6357 15.0615 15.0615 15.8263 15.8263 15.9250 15.9250 16.3451 16.3451 16.4131 16.4131 16.5881 16.5881 17.5057 17.5057 18.1683 18.1683 18.9318 18.9318 19.1324 19.1324 20.6587 20.6587 21.3503 21.3503 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 0.2165-0.0000 ( 3789 PWs) bands (ev): -74.2247 -74.2247 -74.2157 -74.2157 -39.9361 -39.9361 -39.9124 -39.9124 -39.3859 -39.3859 -38.2083 -38.2083 -38.2033 -38.2033 -38.1744 -38.1744 -38.1693 -38.1693 -16.1315 -16.1315 -15.4832 -15.4832 -15.4782 -15.4782 6.9949 6.9949 13.0172 13.0172 13.2693 13.2693 13.8510 13.8510 14.2416 14.2416 14.5937 14.5937 15.4074 15.4074 15.6066 15.6066 15.9764 15.9764 16.4804 16.4804 16.5334 16.5334 16.5577 16.5577 17.4768 17.4768 18.2325 18.2325 19.0339 19.0339 19.2436 19.2436 20.7904 20.7904 21.4730 21.4730 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 ( 3818 PWs) bands (ev): -74.2241 -74.2241 -74.2178 -74.2178 -39.9343 -39.9343 -39.9206 -39.9206 -39.3850 -39.3850 -38.2090 -38.2090 -38.1937 -38.1937 -38.1792 -38.1792 -38.1690 -38.1690 -16.1343 -16.1343 -15.4884 -15.4884 -15.4798 -15.4798 7.7006 7.7006 12.2132 12.2132 13.5430 13.5430 13.7300 13.7300 14.5022 14.5022 14.8249 14.8249 14.9413 14.9413 15.5756 15.5756 16.0178 16.0178 16.0863 16.0863 16.2240 16.2240 16.5568 16.5568 17.4914 17.4914 18.4972 18.4972 18.5960 18.5960 19.0424 19.0424 20.7069 20.7069 20.8384 20.8384 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 ( 3822 PWs) bands (ev): -74.2229 -74.2229 -74.2191 -74.2191 -39.9362 -39.9362 -39.9228 -39.9228 -39.3845 -39.3845 -38.2052 -38.2052 -38.1879 -38.1879 -38.1832 -38.1832 -38.1710 -38.1710 -16.1362 -16.1362 -15.4917 -15.4917 -15.4813 -15.4813 8.3714 8.3714 11.8435 11.8435 13.0582 13.0582 13.5641 13.5641 14.6491 14.6491 15.0409 15.0409 15.2238 15.2238 15.4393 15.4393 15.8099 15.8099 15.9948 15.9948 16.0639 16.0639 16.4374 16.4374 17.6698 17.6698 18.2191 18.2191 18.9038 18.9038 19.1027 19.1027 19.7621 19.7621 20.4243 20.4243 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 ( 3824 PWs) bands (ev): -74.2210 -74.2210 -74.2210 -74.2210 -39.9380 -39.9380 -39.9226 -39.9226 -39.3844 -39.3844 -38.2020 -38.2020 -38.1900 -38.1900 -38.1796 -38.1796 -38.1743 -38.1743 -16.1370 -16.1370 -15.4930 -15.4930 -15.4819 -15.4819 8.7450 8.7450 11.5743 11.5743 12.8040 12.8040 13.5826 13.5826 14.7102 14.7102 15.1180 15.1180 15.2466 15.2466 15.7095 15.7095 15.7994 15.7994 15.8536 15.8536 15.9081 15.9081 16.2826 16.2826 17.8762 17.8762 17.9665 17.9665 19.0696 19.0696 19.1129 19.1129 19.5344 19.5344 20.2900 20.2900 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 0.0192 0.0192 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 ( 3817 PWs) bands (ev): -74.2237 -74.2237 -74.2182 -74.2182 -39.9345 -39.9345 -39.9212 -39.9212 -39.3850 -39.3850 -38.2051 -38.2051 -38.1932 -38.1932 -38.1809 -38.1809 -38.1710 -38.1710 -16.1348 -16.1348 -15.4903 -15.4903 -15.4791 -15.4791 7.9139 7.9139 12.0410 12.0410 13.2468 13.2468 13.5963 13.5963 14.8076 14.8076 14.8409 14.8409 15.0571 15.0571 15.5618 15.5618 15.7768 15.7768 16.0501 16.0501 16.1070 16.1070 16.5019 16.5019 17.7603 17.7603 18.2185 18.2185 19.0277 19.0277 19.1851 19.1851 20.2064 20.2064 20.9304 20.9304 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 0.9899 0.9899 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 ( 3809 PWs) bands (ev): -74.2242 -74.2242 -74.2172 -74.2172 -39.9346 -39.9346 -39.9193 -39.9193 -39.3852 -39.3852 -38.2050 -38.2050 -38.1965 -38.1965 -38.1798 -38.1798 -38.1701 -38.1701 -16.1340 -16.1340 -15.4885 -15.4885 -15.4790 -15.4790 7.6539 7.6539 12.3897 12.3897 13.2271 13.2271 13.5632 13.5632 14.5896 14.5896 15.0060 15.0060 15.0474 15.0474 15.3883 15.3883 15.9306 15.9306 16.0609 16.0609 16.2674 16.2674 16.4670 16.4670 17.6355 17.6355 18.4414 18.4414 18.9877 18.9877 19.2051 19.2051 20.5271 20.5271 21.2584 21.2584 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 ( 3818 PWs) bands (ev): -74.2241 -74.2241 -74.2178 -74.2178 -39.9343 -39.9343 -39.9206 -39.9206 -39.3850 -39.3850 -38.2090 -38.2090 -38.1937 -38.1937 -38.1792 -38.1792 -38.1690 -38.1690 -16.1343 -16.1343 -15.4884 -15.4884 -15.4798 -15.4798 7.7006 7.7006 12.2132 12.2132 13.5430 13.5430 13.7300 13.7300 14.5022 14.5022 14.8249 14.8249 14.9413 14.9413 15.5756 15.5756 16.0178 16.0178 16.0863 16.0863 16.2240 16.2240 16.5568 16.5568 17.4914 17.4914 18.4972 18.4972 18.5960 18.5960 19.0424 19.0424 20.7069 20.7069 20.8384 20.8384 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 ( 3827 PWs) bands (ev): -74.2242 -74.2242 -74.2180 -74.2180 -39.9332 -39.9332 -39.9247 -39.9247 -39.3844 -39.3844 -38.2117 -38.2117 -38.1885 -38.1885 -38.1800 -38.1800 -38.1684 -38.1684 -16.1355 -16.1355 -15.4907 -15.4907 -15.4805 -15.4805 8.0355 8.0355 11.8628 11.8628 13.6273 13.6273 14.0584 14.0584 14.5021 14.5021 14.7347 14.7347 14.8500 14.8500 15.7313 15.7313 15.8204 15.8204 16.1346 16.1346 16.2112 16.2112 16.6729 16.6729 17.4486 17.4486 18.1746 18.1746 18.4088 18.4088 18.7599 18.7599 20.2704 20.2704 20.4147 20.4147 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 0.3608-0.8165 ( 3835 PWs) bands (ev): -74.2232 -74.2232 -74.2194 -74.2194 -39.9361 -39.9361 -39.9252 -39.9252 -39.3840 -39.3840 -38.2109 -38.2109 -38.1857 -38.1857 -38.1804 -38.1804 -38.1689 -38.1689 -16.1370 -16.1370 -15.4927 -15.4927 -15.4820 -15.4820 8.5113 8.5113 11.7359 11.7359 13.2395 13.2395 13.9475 13.9475 14.6255 14.6255 14.8703 14.8703 15.0154 15.0154 15.5209 15.5209 15.6883 15.6883 16.0929 16.0929 16.3239 16.3239 16.5863 16.5863 17.5304 17.5304 18.0019 18.0019 18.4033 18.4033 18.7217 18.7217 19.7121 19.7121 20.0154 20.0154 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 0.3608-0.6634 ( 3819 PWs) bands (ev): -74.2217 -74.2217 -74.2200 -74.2200 -39.9394 -39.9394 -39.9232 -39.9232 -39.3839 -39.3839 -38.2071 -38.2071 -38.1885 -38.1885 -38.1764 -38.1764 -38.1720 -38.1720 -16.1377 -16.1377 -15.4928 -15.4928 -15.4838 -15.4838 8.8483 8.8483 11.9104 11.9104 12.5987 12.5987 13.8387 13.8387 14.5231 14.5231 15.0723 15.0723 15.1908 15.1908 15.5658 15.5658 15.6987 15.6987 15.9639 15.9639 16.2286 16.2286 16.4042 16.4042 17.7247 17.7247 17.8102 17.8102 18.5806 18.5806 19.0501 19.0501 19.2929 19.2929 19.7419 19.7419 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 0.9993 0.9993 0.7135 0.7135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3823 PWs) bands (ev): -74.2219 -74.2219 -74.2201 -74.2201 -39.9392 -39.9392 -39.9226 -39.9226 -39.3841 -39.3841 -38.2047 -38.2047 -38.1894 -38.1894 -38.1787 -38.1787 -38.1721 -38.1721 -16.1374 -16.1374 -15.4921 -15.4921 -15.4838 -15.4838 8.7812 8.7812 12.0095 12.0095 12.4909 12.4909 13.6561 13.6561 14.5385 14.5385 15.1100 15.1100 15.3155 15.3155 15.5616 15.5616 15.8009 15.8009 15.8824 15.8824 16.2023 16.2023 16.2413 16.2413 17.6930 17.6930 17.9940 17.9940 18.8721 18.8721 19.0145 19.0145 19.4065 19.4065 19.8615 19.8615 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 0.3608-0.3572 ( 3822 PWs) bands (ev): -74.2229 -74.2229 -74.2191 -74.2191 -39.9362 -39.9362 -39.9228 -39.9228 -39.3845 -39.3845 -38.2052 -38.2052 -38.1879 -38.1879 -38.1832 -38.1832 -38.1710 -38.1710 -16.1362 -16.1362 -15.4917 -15.4917 -15.4813 -15.4813 8.3714 8.3714 11.8435 11.8435 13.0582 13.0582 13.5641 13.5641 14.6491 14.6491 15.0409 15.0409 15.2238 15.2238 15.4393 15.4393 15.8099 15.8099 15.9948 15.9948 16.0639 16.0639 16.4374 16.4374 17.6698 17.6698 18.2191 18.2191 18.9038 18.9038 19.1027 19.1027 19.7621 19.7621 20.4243 20.4243 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 ( 3812 PWs) bands (ev): -74.2212 -74.2212 -74.2202 -74.2202 -39.9361 -39.9361 -39.9225 -39.9225 -39.3847 -39.3847 -38.1988 -38.1988 -38.1899 -38.1899 -38.1837 -38.1837 -38.1749 -38.1749 -16.1363 -16.1363 -15.4935 -15.4935 -15.4795 -15.4795 8.5812 8.5812 11.3333 11.3333 13.1101 13.1101 13.4753 13.4753 14.9496 14.9496 15.0672 15.0672 15.2425 15.2425 15.6164 15.6164 15.6584 15.6584 15.8747 15.8747 15.9344 15.9344 16.2292 16.2292 17.9771 17.9771 18.0541 18.0541 19.2271 19.2271 19.4224 19.4224 19.5566 19.5566 20.9452 20.9452 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 0.0000 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 0.3062 ( 3812 PWs) bands (ev): -74.2225 -74.2225 -74.2190 -74.2190 -39.9357 -39.9357 -39.9222 -39.9222 -39.3848 -39.3848 -38.1994 -38.1994 -38.1898 -38.1898 -38.1852 -38.1852 -38.1734 -38.1734 -16.1360 -16.1360 -15.4927 -15.4927 -15.4795 -15.4795 8.4107 8.4107 11.5440 11.5440 13.2242 13.2242 13.3273 13.3273 14.8530 14.8530 15.1579 15.1579 15.2210 15.2210 15.4244 15.4244 15.7985 15.7985 15.8659 15.8659 16.0050 16.0050 16.2704 16.2704 17.8491 17.8491 18.2083 18.2083 19.2856 19.2856 19.3402 19.3402 19.6573 19.6573 21.0468 21.0468 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 0.1250 0.1250 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 ( 3822 PWs) bands (ev): -74.2229 -74.2229 -74.2191 -74.2191 -39.9362 -39.9362 -39.9228 -39.9228 -39.3845 -39.3845 -38.2052 -38.2052 -38.1879 -38.1879 -38.1832 -38.1832 -38.1710 -38.1710 -16.1362 -16.1362 -15.4917 -15.4917 -15.4813 -15.4813 8.3714 8.3714 11.8435 11.8435 13.0582 13.0582 13.5641 13.5641 14.6491 14.6491 15.0409 15.0409 15.2238 15.2238 15.4393 15.4393 15.8099 15.8099 15.9948 15.9948 16.0639 16.0639 16.4374 16.4374 17.6698 17.6698 18.2191 18.2191 18.9038 18.9038 19.1027 19.1027 19.7621 19.7621 20.4243 20.4243 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 ( 3835 PWs) bands (ev): -74.2232 -74.2232 -74.2194 -74.2194 -39.9361 -39.9361 -39.9252 -39.9252 -39.3840 -39.3840 -38.2109 -38.2109 -38.1857 -38.1857 -38.1804 -38.1804 -38.1689 -38.1689 -16.1370 -16.1370 -15.4927 -15.4927 -15.4820 -15.4820 8.5113 8.5113 11.7359 11.7359 13.2395 13.2395 13.9475 13.9475 14.6255 14.6255 14.8703 14.8703 15.0154 15.0154 15.5209 15.5209 15.6883 15.6883 16.0929 16.0929 16.3239 16.3239 16.5863 16.5863 17.5304 17.5304 18.0019 18.0019 18.4033 18.4033 18.7217 18.7217 19.7121 19.7121 20.0154 20.0154 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 = 0.1250-0.6495-0.4593 ( 3836 PWs) bands (ev): -74.2228 -74.2228 -74.2198 -74.2198 -39.9365 -39.9365 -39.9267 -39.9267 -39.3836 -39.3836 -38.2134 -38.2134 -38.1846 -38.1846 -38.1786 -38.1786 -38.1677 -38.1677 -16.1378 -16.1378 -15.4945 -15.4945 -15.4820 -15.4820 8.7272 8.7272 11.6308 11.6308 13.2513 13.2513 14.3791 14.3791 14.3811 14.3811 14.8537 14.8537 15.0017 15.0017 15.4552 15.4552 15.4925 15.4925 16.3420 16.3420 16.4039 16.4039 16.6739 16.6739 17.4820 17.4820 17.8047 17.8047 18.2071 18.2071 18.4521 18.4521 19.6079 19.6079 19.6505 19.6505 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 0.7890 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3826 PWs) bands (ev): -74.2220 -74.2220 -74.2201 -74.2201 -39.9385 -39.9385 -39.9252 -39.9252 -39.3836 -39.3836 -38.2119 -38.2119 -38.1860 -38.1860 -38.1768 -38.1768 -38.1688 -38.1688 -16.1381 -16.1381 -15.4943 -15.4943 -15.4830 -15.4830 8.8598 8.8598 11.7357 11.7357 13.0082 13.0082 14.0590 14.0590 14.5313 14.5313 14.9774 14.9774 15.0539 15.0539 15.4391 15.4391 15.5098 15.5098 16.1833 16.1833 16.4911 16.4911 16.5596 16.5596 17.5535 17.5535 17.7437 17.7437 18.2988 18.2988 18.5777 18.5777 19.3082 19.3082 19.6495 19.6495 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3819 PWs) bands (ev): -74.2217 -74.2217 -74.2200 -74.2200 -39.9394 -39.9394 -39.9232 -39.9232 -39.3839 -39.3839 -38.2071 -38.2071 -38.1885 -38.1885 -38.1764 -38.1764 -38.1720 -38.1720 -16.1377 -16.1377 -15.4928 -15.4928 -15.4838 -15.4838 8.8483 8.8483 11.9104 11.9104 12.5987 12.5987 13.8387 13.8387 14.5231 14.5231 15.0723 15.0723 15.1908 15.1908 15.5658 15.5658 15.6987 15.6987 15.9639 15.9639 16.2286 16.2286 16.4042 16.4042 17.7247 17.7247 17.8102 17.8102 18.5806 18.5806 19.0501 19.0501 19.2929 19.2929 19.7419 19.7419 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 0.9993 0.9993 0.7135 0.7135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3824 PWs) bands (ev): -74.2210 -74.2210 -74.2210 -74.2210 -39.9380 -39.9380 -39.9226 -39.9226 -39.3844 -39.3844 -38.2020 -38.2020 -38.1900 -38.1900 -38.1796 -38.1796 -38.1743 -38.1743 -16.1370 -16.1370 -15.4930 -15.4930 -15.4819 -15.4819 8.7450 8.7450 11.5743 11.5743 12.8040 12.8040 13.5826 13.5826 14.7102 14.7102 15.1180 15.1180 15.2466 15.2466 15.7095 15.7095 15.7994 15.7994 15.8536 15.8536 15.9081 15.9081 16.2826 16.2826 17.8762 17.8762 17.9665 17.9665 19.0696 19.0696 19.1129 19.1129 19.5344 19.5344 20.2900 20.2900 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 0.0192 0.0192 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 ( 3830 PWs) bands (ev): -74.2227 -74.2227 -74.2197 -74.2197 -39.9371 -39.9371 -39.9238 -39.9238 -39.3842 -39.3842 -38.2071 -38.2071 -38.1877 -38.1877 -38.1793 -38.1793 -38.1718 -38.1718 -16.1370 -16.1370 -15.4928 -15.4928 -15.4819 -15.4819 8.6208 8.6208 11.6982 11.6982 12.8941 12.8941 13.8732 13.8732 14.6238 14.6238 14.9701 14.9701 15.1616 15.1616 15.6222 15.6222 15.6805 15.6805 16.0072 16.0072 16.0738 16.0738 16.4966 16.4966 17.7565 17.7565 17.9561 17.9561 18.6068 18.6068 19.0662 19.0662 19.6099 19.6099 20.1855 20.1855 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 0.9923 0.9923 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 3822 PWs) bands (ev): -74.2229 -74.2229 -74.2191 -74.2191 -39.9362 -39.9362 -39.9228 -39.9228 -39.3845 -39.3845 -38.2052 -38.2052 -38.1879 -38.1879 -38.1832 -38.1832 -38.1710 -38.1710 -16.1362 -16.1362 -15.4917 -15.4917 -15.4813 -15.4813 8.3714 8.3714 11.8435 11.8435 13.0582 13.0582 13.5641 13.5641 14.6491 14.6491 15.0409 15.0409 15.2238 15.2238 15.4393 15.4393 15.8099 15.8099 15.9948 15.9948 16.0639 16.0639 16.4374 16.4374 17.6698 17.6698 18.2191 18.2191 18.9038 18.9038 19.1027 19.1027 19.7621 19.7621 20.4243 20.4243 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 ( 3803 PWs) bands (ev): -74.2228 -74.2228 -74.2181 -74.2181 -39.9360 -39.9360 -39.9218 -39.9218 -39.3847 -39.3847 -38.2034 -38.2034 -38.1880 -38.1880 -38.1856 -38.1856 -38.1705 -38.1705 -16.1359 -16.1359 -15.4908 -15.4908 -15.4813 -15.4813 8.2635 8.2635 12.0594 12.0594 13.0675 13.0675 13.3233 13.3233 14.5639 14.5639 15.1650 15.1650 15.2720 15.2720 15.4007 15.4007 15.7297 15.7297 16.0336 16.0336 16.1383 16.1383 16.3309 16.3309 17.6262 17.6262 18.4219 18.4219 19.0533 19.0533 19.1137 19.1137 19.9505 19.9505 20.2915 20.2915 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 ( 3819 PWs) bands (ev): -74.2217 -74.2217 -74.2200 -74.2200 -39.9394 -39.9394 -39.9232 -39.9232 -39.3839 -39.3839 -38.2071 -38.2071 -38.1885 -38.1885 -38.1764 -38.1764 -38.1720 -38.1720 -16.1377 -16.1377 -15.4928 -15.4928 -15.4838 -15.4838 8.8483 8.8483 11.9104 11.9104 12.5987 12.5987 13.8387 13.8387 14.5231 14.5231 15.0723 15.0723 15.1908 15.1908 15.5658 15.5658 15.6987 15.6987 15.9639 15.9639 16.2286 16.2286 16.4042 16.4042 17.7247 17.7247 17.8102 17.8102 18.5806 18.5806 19.0501 19.0501 19.2929 19.2929 19.7419 19.7419 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 0.9993 0.9993 0.7135 0.7135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3828 PWs) bands (ev): -74.2211 -74.2211 -74.2211 -74.2211 -39.9407 -39.9407 -39.9228 -39.9228 -39.3839 -39.3839 -38.2068 -38.2068 -38.1895 -38.1895 -38.1751 -38.1751 -38.1723 -38.1723 -16.1380 -16.1380 -15.4923 -15.4923 -15.4852 -15.4852 8.9359 8.9359 12.2618 12.2618 12.2804 12.2804 13.7492 13.7492 14.5277 14.5277 15.1288 15.1288 15.1313 15.1313 15.6013 15.6013 15.7478 15.7478 15.8011 15.8011 16.3016 16.3016 16.4185 16.4185 17.6879 17.6879 17.7267 17.7267 18.8022 18.8022 18.8050 18.8050 19.1669 19.1669 19.4469 19.4469 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3824 PWs) bands (ev): -74.2212 -74.2212 -74.2208 -74.2208 -39.9385 -39.9385 -39.9225 -39.9225 -39.3843 -39.3843 -38.2025 -38.2025 -38.1899 -38.1899 -38.1798 -38.1798 -38.1733 -38.1733 -16.1372 -16.1372 -15.4926 -15.4926 -15.4826 -15.4826 8.7452 8.7452 11.7787 11.7787 12.6421 12.6421 13.5825 13.5825 14.6063 14.6063 15.0628 15.0628 15.4084 15.4084 15.6974 15.6974 15.7679 15.7679 15.8334 15.8334 16.0222 16.0222 16.2371 16.2371 17.7557 17.7557 18.0901 18.0901 18.8219 18.8219 19.3185 19.3185 19.5179 19.5179 20.0055 20.0055 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 0.9928 0.9928 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 ( 3824 PWs) bands (ev): -74.2210 -74.2210 -74.2210 -74.2210 -39.9380 -39.9380 -39.9226 -39.9226 -39.3844 -39.3844 -38.2020 -38.2020 -38.1900 -38.1900 -38.1796 -38.1796 -38.1743 -38.1743 -16.1370 -16.1370 -15.4930 -15.4930 -15.4819 -15.4819 8.7450 8.7450 11.5743 11.5743 12.8040 12.8040 13.5826 13.5826 14.7102 14.7102 15.1180 15.1180 15.2466 15.2466 15.7095 15.7095 15.7994 15.7994 15.8536 15.8536 15.9081 15.9081 16.2826 16.2826 17.8762 17.8762 17.9665 17.9665 19.0696 19.0696 19.1129 19.1129 19.5344 19.5344 20.2900 20.2900 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 0.0192 0.0192 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 ( 3823 PWs) bands (ev): -74.2219 -74.2219 -74.2201 -74.2201 -39.9392 -39.9392 -39.9226 -39.9226 -39.3841 -39.3841 -38.2047 -38.2047 -38.1894 -38.1894 -38.1787 -38.1787 -38.1721 -38.1721 -16.1374 -16.1374 -15.4921 -15.4921 -15.4838 -15.4838 8.7812 8.7812 12.0095 12.0095 12.4909 12.4909 13.6561 13.6561 14.5385 14.5385 15.1100 15.1100 15.3155 15.3155 15.5616 15.5616 15.8009 15.8009 15.8824 15.8824 16.2023 16.2023 16.2413 16.2413 17.6930 17.6930 17.9940 17.9940 18.8721 18.8721 19.0145 19.0145 19.4065 19.4065 19.8615 19.8615 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 = 0.2500-0.5774-0.5613 ( 3819 PWs) bands (ev): -74.2217 -74.2217 -74.2200 -74.2200 -39.9394 -39.9394 -39.9232 -39.9232 -39.3839 -39.3839 -38.2071 -38.2071 -38.1885 -38.1885 -38.1764 -38.1764 -38.1720 -38.1720 -16.1377 -16.1377 -15.4928 -15.4928 -15.4838 -15.4838 8.8483 8.8483 11.9104 11.9104 12.5987 12.5987 13.8387 13.8387 14.5231 14.5231 15.0723 15.0723 15.1908 15.1908 15.5658 15.5658 15.6987 15.6987 15.9639 15.9639 16.2286 16.2286 16.4042 16.4042 17.7247 17.7247 17.8102 17.8102 18.5806 18.5806 19.0501 19.0501 19.2929 19.2929 19.7419 19.7419 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 0.9993 0.9993 0.7135 0.7135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3811 PWs) bands (ev): -74.2217 -74.2217 -74.2195 -74.2195 -39.9393 -39.9393 -39.9235 -39.9235 -39.3838 -39.3838 -38.2081 -38.2081 -38.1881 -38.1881 -38.1748 -38.1748 -38.1725 -38.1725 -16.1379 -16.1379 -15.4934 -15.4934 -15.4835 -15.4835 8.8796 8.8796 11.9376 11.9376 12.5238 12.5238 14.0036 14.0036 14.4066 14.4066 15.0240 15.0240 15.2360 15.2360 15.5852 15.5852 15.6452 15.6452 16.1355 16.1355 16.2293 16.2293 16.3182 16.3182 17.7288 17.7288 17.8244 17.8244 18.3641 18.3641 19.2254 19.2254 19.4297 19.4297 19.5800 19.5800 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 0.9990 0.9990 0.4681 0.4681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.8226 ev ! total energy = -689.04173683 Ry Harris-Foulkes estimate = -689.04173684 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.55073260 Ry hartree contribution = 205.91839107 Ry xc contribution = -78.87127132 Ry ewald contribution = -461.53786384 Ry smearing contrib. (-TS) = -0.00026015 Ry convergence has been achieved in 14 iterations Writing output data file TiCo2Si.save init_run : 2.39s CPU 2.94s WALL ( 1 calls) electrons : 116.27s CPU 120.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.44s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 101.06s CPU 104.64s WALL ( 14 calls) sum_band : 14.52s CPU 14.70s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.66s CPU 0.67s WALL ( 15 calls) mix_rho : 0.01s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 1885 calls) cegterg : 96.86s CPU 98.17s WALL ( 910 calls) Called by sum_band: sum_band:bec : 0.89s CPU 1.01s WALL ( 910 calls) addusdens : 0.15s CPU 0.15s WALL ( 14 calls) Called by *egterg: h_psi : 67.57s CPU 68.46s WALL ( 3638 calls) s_psi : 1.61s CPU 1.78s WALL ( 3638 calls) g_psi : 0.14s CPU 0.12s WALL ( 2663 calls) cdiaghg : 21.54s CPU 21.81s WALL ( 3573 calls) cegterg:over : 2.50s CPU 2.52s WALL ( 2663 calls) cegterg:upda : 1.97s CPU 1.96s WALL ( 2663 calls) cegterg:last : 1.01s CPU 1.02s WALL ( 975 calls) cdiaghg:chol : 1.18s CPU 1.27s WALL ( 3573 calls) cdiaghg:inve : 0.75s CPU 0.75s WALL ( 3573 calls) cdiaghg:para : 1.33s CPU 1.30s WALL ( 7146 calls) Called by h_psi: h_psi:vloc : 59.55s CPU 60.47s WALL ( 3638 calls) h_psi:vnl : 7.92s CPU 7.86s WALL ( 3638 calls) add_vuspsi : 4.20s CPU 4.13s WALL ( 3638 calls) General routines calbec : 5.04s CPU 4.85s WALL ( 4548 calls) fft : 0.06s CPU 0.06s WALL ( 281 calls) fftw : 67.44s CPU 68.65s WALL ( 673296 calls) Parallel routines fft_scatter : 21.79s CPU 22.16s WALL ( 673577 calls) PWSCF : 2m 2.60s CPU 2m13.17s WALL This run was terminated on: 17:12:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=