Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:55 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 10 855 855 136 Max 36 36 11 863 863 141 Sum 1285 1285 379 30923 30923 4957 bravais-lattice index = 14 lattice parameter (alat) = 7.6820 a.u. unit-cell volume = 320.5630 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 7.682033 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Co 17.00 58.93320 Co( 1.00) Al 3.00 26.98150 Al( 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: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 220, 62) NL pseudopotentials 0.23 Mb ( 110, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 856) G-vector shells 0.00 Mb ( 262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 220, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 51.99663, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 15.9 secs total energy = -770.32706896 Ry Harris-Foulkes estimate = -772.37851133 Ry estimated scf accuracy < 2.47583775 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.5 secs total energy = -769.91617242 Ry Harris-Foulkes estimate = -778.13567567 Ry estimated scf accuracy < 34.23087759 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.9 total cpu time spent up to now is 35.1 secs total energy = -771.40140927 Ry Harris-Foulkes estimate = -772.47201727 Ry estimated scf accuracy < 4.07366711 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.6 secs total energy = -771.72503214 Ry Harris-Foulkes estimate = -772.11666362 Ry estimated scf accuracy < 4.15386690 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 1.1 total cpu time spent up to now is 49.1 secs total energy = -771.91240506 Ry Harris-Foulkes estimate = -771.98699132 Ry estimated scf accuracy < 0.74817339 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 55.5 secs total energy = -771.95877880 Ry Harris-Foulkes estimate = -771.96414676 Ry estimated scf accuracy < 0.13202934 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.1 total cpu time spent up to now is 61.9 secs total energy = -771.95672246 Ry Harris-Foulkes estimate = -771.96076139 Ry estimated scf accuracy < 0.02397748 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.5 total cpu time spent up to now is 68.6 secs total energy = -771.95818212 Ry Harris-Foulkes estimate = -771.96206124 Ry estimated scf accuracy < 0.06137582 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 75.1 secs total energy = -771.95997558 Ry Harris-Foulkes estimate = -771.95999167 Ry estimated scf accuracy < 0.00022881 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 83.2 secs total energy = -771.96000005 Ry Harris-Foulkes estimate = -771.96000237 Ry estimated scf accuracy < 0.00007070 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -771.95999929 Ry Harris-Foulkes estimate = -771.96000094 Ry estimated scf accuracy < 0.00002415 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 96.0 secs total energy = -771.96000020 Ry Harris-Foulkes estimate = -771.96000022 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 3.3 total cpu time spent up to now is 104.7 secs total energy = -771.96000023 Ry Harris-Foulkes estimate = -771.96000024 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.76E-11, avg # of iterations = 1.4 total cpu time spent up to now is 111.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -75.7627 -75.7627 -75.7510 -75.7510 -62.7910 -62.7910 -41.4579 -41.4579 -41.4271 -41.4271 -39.7256 -39.7256 -39.7256 -39.7256 -39.6905 -39.6905 -39.6905 -39.6905 -32.5526 -32.5526 -31.3462 -31.3462 -31.3462 -31.3462 6.4989 6.4989 12.5584 12.5584 12.5584 12.5584 12.7864 12.7864 12.7864 12.7864 12.8311 12.8311 13.9994 13.9994 13.9994 13.9994 14.0316 14.0316 15.5282 15.5282 15.5282 15.5282 15.6097 15.6097 15.8613 15.8613 15.8613 15.8613 16.3197 16.3197 16.3197 16.3197 21.7539 21.7588 21.7634 21.7708 22.2136 22.2136 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 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3837 PWs) bands (ev): -75.7618 -75.7618 -75.7514 -75.7514 -62.7903 -62.7903 -41.4568 -41.4568 -41.4281 -41.4281 -39.7246 -39.7246 -39.7242 -39.7242 -39.6918 -39.6918 -39.6916 -39.6916 -32.5526 -32.5526 -31.3465 -31.3465 -31.3461 -31.3461 6.7217 6.7217 12.4983 12.4983 12.5075 12.5075 12.6774 12.6774 12.9760 12.9760 13.0003 13.0003 13.9583 13.9583 13.9680 13.9680 13.9929 13.9929 15.2869 15.2869 15.3585 15.3585 15.3978 15.3978 15.9790 15.9790 15.9935 15.9935 16.2921 16.2921 16.2982 16.2982 20.1877 20.1877 21.3858 21.3858 21.3923 21.3923 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 0.9999 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 0.0000 0.3062 ( 3846 PWs) bands (ev): -75.7604 -75.7604 -75.7532 -75.7532 -62.7911 -62.7911 -41.4537 -41.4537 -41.4314 -41.4314 -39.7212 -39.7212 -39.7207 -39.7207 -39.6955 -39.6955 -39.6954 -39.6954 -32.5526 -32.5526 -31.3472 -31.3472 -31.3459 -31.3459 7.3701 7.3701 12.2486 12.2486 12.5009 12.5009 12.5207 12.5207 13.2935 13.2935 13.3129 13.3129 13.6597 13.6597 13.8980 13.8980 13.9253 13.9253 14.9506 14.9506 15.0508 15.0508 15.0660 15.0660 16.0580 16.0580 16.0834 16.0834 16.2789 16.2789 16.2847 16.2847 18.3929 18.3929 21.0087 21.0087 21.0192 21.0192 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 0.9886 0.9886 0.9307 0.9307 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 ( 3864 PWs) bands (ev): -75.7591 -75.7591 -75.7555 -75.7555 -62.7935 -62.7935 -41.4490 -41.4490 -41.4367 -41.4367 -39.7158 -39.7158 -39.7152 -39.7152 -39.7016 -39.7016 -39.7014 -39.7014 -32.5527 -32.5527 -31.3480 -31.3480 -31.3459 -31.3459 8.3766 8.3766 11.2151 11.2151 12.5732 12.5732 12.6036 12.6036 13.5003 13.5003 13.5326 13.5326 13.5511 13.5511 13.8916 13.8916 13.9500 13.9500 14.6698 14.6698 14.7394 14.7394 14.8347 14.8347 16.0197 16.0197 16.0583 16.0583 16.3216 16.3216 16.3338 16.3338 17.1412 17.1412 20.7972 20.7972 20.8172 20.8172 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 0.9884 0.9884 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 ( 3852 PWs) bands (ev): -75.7569 -75.7569 -75.7569 -75.7569 -62.7920 -62.7920 -41.4433 -41.4433 -41.4423 -41.4423 -39.7094 -39.7094 -39.7090 -39.7090 -39.7078 -39.7078 -39.7077 -39.7077 -32.5526 -32.5526 -31.3482 -31.3482 -31.3457 -31.3457 9.3291 9.3291 10.1798 10.1798 12.6224 12.6224 12.6591 12.6591 13.5665 13.5665 13.6038 13.6038 13.6268 13.6268 13.9322 13.9322 14.0108 14.0108 14.5062 14.5062 14.5976 14.5976 14.6897 14.6897 16.0020 16.0020 16.0413 16.0413 16.3482 16.3482 16.3691 16.3691 16.7277 16.7277 20.7256 20.7256 20.7853 20.7853 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 0.9998 0.9998 0.9966 0.9966 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 ( 3837 PWs) bands (ev): -75.7618 -75.7618 -75.7514 -75.7514 -62.7903 -62.7903 -41.4568 -41.4568 -41.4281 -41.4281 -39.7246 -39.7246 -39.7242 -39.7242 -39.6918 -39.6918 -39.6916 -39.6916 -32.5526 -32.5526 -31.3465 -31.3465 -31.3461 -31.3461 6.7217 6.7217 12.4983 12.4983 12.5075 12.5075 12.6774 12.6774 12.9760 12.9760 13.0003 13.0003 13.9583 13.9583 13.9680 13.9680 13.9929 13.9929 15.2869 15.2869 15.3585 15.3585 15.3978 15.3978 15.9790 15.9790 15.9935 15.9935 16.2921 16.2921 16.2982 16.2982 20.1877 20.1877 21.3858 21.3858 21.3923 21.3923 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 0.9999 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 0.1021 ( 3855 PWs) bands (ev): -75.7620 -75.7620 -75.7522 -75.7522 -62.7925 -62.7925 -41.4567 -41.4567 -41.4285 -41.4285 -39.7267 -39.7267 -39.7218 -39.7218 -39.6945 -39.6945 -39.6898 -39.6898 -32.5526 -32.5526 -31.3466 -31.3466 -31.3462 -31.3462 6.7953 6.7953 12.2451 12.2451 12.6813 12.6813 12.8960 12.8960 12.9217 12.9217 12.9594 12.9594 13.7709 13.7709 14.0540 14.0540 14.0753 14.0753 15.2576 15.2576 15.3346 15.3346 15.3938 15.3938 15.8551 15.8551 16.0666 16.0666 16.2053 16.2053 16.3337 16.3337 20.4628 20.4628 20.4849 20.4849 20.9590 20.9590 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 0.9789 0.9789 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3871 PWs) bands (ev): -75.7614 -75.7614 -75.7536 -75.7536 -62.7942 -62.7942 -41.4545 -41.4545 -41.4311 -41.4311 -39.7263 -39.7263 -39.7172 -39.7172 -39.6993 -39.6993 -39.6906 -39.6906 -32.5527 -32.5527 -31.3472 -31.3472 -31.3461 -31.3461 7.2992 7.2992 12.0112 12.0112 12.7348 12.7348 12.7868 12.7868 13.1648 13.1648 13.2602 13.2602 13.4772 13.4772 14.0206 14.0206 14.0988 14.0988 14.9985 14.9985 15.0820 15.0820 15.1550 15.1550 15.9099 15.9099 16.1129 16.1129 16.1633 16.1633 16.3098 16.3098 18.8803 18.8803 19.7556 19.7556 20.4316 20.4316 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 0.6066 0.6066 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 3855 PWs) bands (ev): -75.7597 -75.7597 -75.7543 -75.7543 -62.7922 -62.7922 -41.4502 -41.4502 -41.4353 -41.4353 -39.7228 -39.7228 -39.7111 -39.7111 -39.7055 -39.7055 -39.6941 -39.6941 -32.5526 -32.5526 -31.3477 -31.3477 -31.3460 -31.3460 8.1812 8.1812 11.5496 11.5496 12.4840 12.4840 12.7864 12.7864 13.2908 13.2908 13.4254 13.4254 13.6042 13.6042 13.8853 13.8853 14.1361 14.1361 14.6750 14.6750 14.7479 14.7479 15.0386 15.0386 15.9448 15.9448 16.1497 16.1497 16.1720 16.1720 16.3299 16.3299 17.4212 17.4212 19.3572 19.3572 19.7816 19.7816 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 0.0932 0.0932 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 3873 PWs) bands (ev): -75.7581 -75.7581 -75.7568 -75.7568 -62.7943 -62.7943 -41.4451 -41.4451 -41.4408 -41.4408 -39.7173 -39.7173 -39.7125 -39.7125 -39.7046 -39.7046 -39.7000 -39.7000 -32.5527 -32.5527 -31.3481 -31.3481 -31.3460 -31.3460 9.2533 9.2533 10.5211 10.5211 12.4210 12.4210 12.7743 12.7743 13.3560 13.3560 13.5466 13.5466 13.6859 13.6859 14.0333 14.0333 14.1309 14.1309 14.4779 14.4779 14.5737 14.5737 14.8114 14.8114 15.9752 15.9752 16.0801 16.0801 16.2780 16.2780 16.3117 16.3117 16.7239 16.7239 19.2141 19.2141 19.3890 19.3890 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 0.9449 0.9449 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 ( 3873 PWs) bands (ev): -75.7582 -75.7582 -75.7567 -75.7567 -62.7944 -62.7944 -41.4468 -41.4468 -41.4390 -41.4390 -39.7188 -39.7188 -39.7101 -39.7101 -39.7070 -39.7070 -39.6983 -39.6983 -32.5527 -32.5527 -31.3480 -31.3480 -31.3460 -31.3460 8.9058 8.9058 10.8931 10.8931 12.5079 12.5079 12.6382 12.6382 13.3057 13.3057 13.5831 13.5831 13.6528 13.6528 13.9303 13.9303 14.1831 14.1831 14.5165 14.5165 14.6218 14.6218 14.8340 14.8340 15.9987 15.9987 16.0736 16.0736 16.1980 16.1980 16.3837 16.3837 16.8769 16.8769 18.9765 18.9765 19.9286 19.9286 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 0.9650 0.9650 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 3863 PWs) bands (ev): -75.7601 -75.7601 -75.7544 -75.7544 -62.7932 -62.7932 -41.4517 -41.4517 -41.4338 -41.4338 -39.7231 -39.7231 -39.7142 -39.7142 -39.7026 -39.7026 -39.6938 -39.6938 -32.5527 -32.5527 -31.3475 -31.3475 -31.3461 -31.3461 7.8504 7.8504 11.8851 11.8851 12.4692 12.4692 12.7485 12.7485 13.2074 13.2074 13.4900 13.4900 13.5519 13.5519 13.7377 13.7377 14.1523 14.1523 14.7489 14.7489 14.8933 14.8933 15.0121 15.0121 15.9395 15.9395 16.1574 16.1574 16.1832 16.1832 16.3515 16.3515 17.8895 17.8895 19.1300 19.1300 20.8211 20.8211 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 0.0552 0.0552 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 3865 PWs) bands (ev): -75.7619 -75.7619 -75.7529 -75.7529 -62.7936 -62.7936 -41.4553 -41.4553 -41.4302 -41.4302 -39.7252 -39.7252 -39.7202 -39.7202 -39.6963 -39.6963 -39.6916 -39.6916 -32.5527 -32.5527 -31.3470 -31.3470 -31.3462 -31.3462 7.0853 7.0853 12.3157 12.3157 12.4082 12.4082 12.8923 12.8923 13.0041 13.0041 13.2451 13.2451 13.7214 13.7214 13.8389 13.8389 14.0963 14.0963 15.0917 15.0917 15.1598 15.1598 15.1911 15.1911 15.9026 15.9026 16.1933 16.1933 16.2040 16.2040 16.2762 16.2762 19.5697 19.5697 19.5775 19.5775 21.5856 21.5856 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 0.0042 0.0042 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 3846 PWs) bands (ev): -75.7604 -75.7604 -75.7532 -75.7532 -62.7911 -62.7911 -41.4537 -41.4537 -41.4314 -41.4314 -39.7212 -39.7212 -39.7207 -39.7207 -39.6955 -39.6955 -39.6954 -39.6954 -32.5526 -32.5526 -31.3472 -31.3472 -31.3459 -31.3459 7.3701 7.3701 12.2486 12.2486 12.5009 12.5009 12.5207 12.5207 13.2935 13.2935 13.3129 13.3129 13.6597 13.6597 13.8980 13.8980 13.9253 13.9253 14.9506 14.9506 15.0508 15.0508 15.0660 15.0660 16.0580 16.0580 16.0834 16.0834 16.2789 16.2789 16.2847 16.2847 18.3929 18.3929 21.0087 21.0087 21.0192 21.0192 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 0.9886 0.9886 0.9307 0.9307 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 ( 3871 PWs) bands (ev): -75.7614 -75.7614 -75.7536 -75.7536 -62.7942 -62.7942 -41.4545 -41.4545 -41.4311 -41.4311 -39.7263 -39.7263 -39.7172 -39.7172 -39.6993 -39.6993 -39.6906 -39.6906 -32.5527 -32.5527 -31.3472 -31.3472 -31.3461 -31.3461 7.2992 7.2992 12.0112 12.0112 12.7348 12.7348 12.7868 12.7868 13.1648 13.1648 13.2602 13.2602 13.4772 13.4772 14.0206 14.0206 14.0988 14.0988 14.9985 14.9985 15.0820 15.0820 15.1550 15.1550 15.9099 15.9099 16.1129 16.1129 16.1633 16.1633 16.3098 16.3098 18.8803 18.8803 19.7556 19.7556 20.4316 20.4316 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 0.6066 0.6066 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 3895 PWs) bands (ev): -75.7621 -75.7621 -75.7542 -75.7542 -62.7971 -62.7971 -41.4536 -41.4536 -41.4326 -41.4326 -39.7291 -39.7291 -39.7122 -39.7122 -39.7045 -39.7045 -39.6884 -39.6884 -32.5527 -32.5527 -31.3476 -31.3476 -31.3462 -31.3462 7.6470 7.6470 11.6711 11.6711 13.0276 13.0276 13.0975 13.0975 13.1099 13.1099 13.1945 13.1945 13.2187 13.2187 14.2533 14.2533 14.2689 14.2689 14.9105 14.9105 14.9564 14.9564 15.1580 15.1580 15.8397 15.8397 15.8751 15.8751 16.1036 16.1036 16.3328 16.3328 18.7697 18.7697 18.7807 18.7807 19.1728 19.1728 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 0.7532 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3892 PWs) bands (ev): -75.7606 -75.7606 -75.7554 -75.7554 -62.7966 -62.7966 -41.4510 -41.4510 -41.4352 -41.4352 -39.7287 -39.7287 -39.7100 -39.7100 -39.7067 -39.7067 -39.6890 -39.6890 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.3692 8.3692 11.4045 11.4045 12.6193 12.6193 13.0425 13.0425 13.1593 13.1593 13.4177 13.4177 13.5289 13.5289 14.2065 14.2065 14.3888 14.3888 14.6360 14.6360 14.7114 14.7114 15.1940 15.1940 15.7635 15.7635 15.9147 15.9147 16.1153 16.1153 16.3048 16.3048 17.5761 17.5761 18.1418 18.1418 18.2747 18.2747 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 0.5642 0.5642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3874 PWs) bands (ev): -75.7589 -75.7589 -75.7560 -75.7560 -62.7944 -62.7944 -41.4469 -41.4469 -41.4392 -41.4392 -39.7248 -39.7248 -39.7155 -39.7155 -39.7013 -39.7013 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3462 -31.3462 9.3156 9.3156 11.0224 11.0224 12.0907 12.0907 12.9898 12.9898 13.1600 13.1600 13.5237 13.5237 13.8999 13.8999 14.0106 14.0106 14.3023 14.3023 14.4722 14.4722 14.5988 14.5988 15.0711 15.0711 15.8187 15.8187 16.0919 16.0919 16.1953 16.1953 16.2422 16.2422 16.7153 16.7153 17.7043 17.7043 17.9699 17.9699 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 0.8778 0.8778 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 3886 PWs) bands (ev): -75.7578 -75.7578 -75.7578 -75.7578 -62.7959 -62.7959 -41.4441 -41.4441 -41.4422 -41.4422 -39.7204 -39.7204 -39.7184 -39.7184 -39.6990 -39.6990 -39.6968 -39.6968 -32.5527 -32.5527 -31.3480 -31.3480 -31.3464 -31.3464 9.5689 9.5689 10.9503 10.9503 11.9469 11.9469 12.9260 12.9260 12.9685 12.9685 13.5310 13.5310 13.9397 13.9397 14.1842 14.1842 14.2472 14.2472 14.3920 14.3920 14.6029 14.6029 14.8088 14.8088 15.9388 15.9388 16.0232 16.0232 16.1337 16.1337 16.4285 16.4285 16.6780 16.6780 17.4747 17.4747 18.4569 18.4569 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 0.2503 0.2503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 3875 PWs) bands (ev): -75.7593 -75.7593 -75.7557 -75.7557 -62.7946 -62.7946 -41.4483 -41.4483 -41.4377 -41.4377 -39.7228 -39.7228 -39.7107 -39.7107 -39.7064 -39.7064 -39.6943 -39.6943 -32.5527 -32.5527 -31.3478 -31.3478 -31.3463 -31.3463 8.6677 8.6677 11.5721 11.5721 12.3089 12.3089 12.6324 12.6324 13.0280 13.0280 13.5838 13.5838 13.7579 13.7579 13.8952 13.8952 14.2536 14.2536 14.5661 14.5661 14.6701 14.6701 14.8971 14.8971 15.9851 15.9851 16.0481 16.0481 16.1098 16.1098 16.4377 16.4377 17.4322 17.4322 17.6397 17.6397 19.5167 19.5167 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 0.9945 0.9945 0.6596 0.6596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 3863 PWs) bands (ev): -75.7601 -75.7601 -75.7544 -75.7544 -62.7932 -62.7932 -41.4517 -41.4517 -41.4338 -41.4338 -39.7231 -39.7231 -39.7142 -39.7142 -39.7026 -39.7026 -39.6938 -39.6938 -32.5527 -32.5527 -31.3475 -31.3475 -31.3461 -31.3461 7.8504 7.8504 11.8851 11.8851 12.4692 12.4692 12.7485 12.7485 13.2074 13.2074 13.4900 13.4900 13.5519 13.5519 13.7377 13.7377 14.1523 14.1523 14.7489 14.7489 14.8933 14.8933 15.0121 15.0121 15.9395 15.9395 16.1574 16.1574 16.1832 16.1832 16.3515 16.3515 17.8895 17.8895 19.1300 19.1300 20.8211 20.8211 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 0.0552 0.0552 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 3864 PWs) bands (ev): -75.7591 -75.7591 -75.7555 -75.7555 -62.7935 -62.7935 -41.4490 -41.4490 -41.4367 -41.4367 -39.7158 -39.7158 -39.7152 -39.7152 -39.7016 -39.7016 -39.7014 -39.7014 -32.5527 -32.5527 -31.3480 -31.3480 -31.3459 -31.3459 8.3766 8.3766 11.2151 11.2151 12.5732 12.5732 12.6036 12.6036 13.5003 13.5003 13.5326 13.5326 13.5511 13.5511 13.8916 13.8916 13.9500 13.9500 14.6698 14.6698 14.7394 14.7394 14.8347 14.8347 16.0197 16.0197 16.0583 16.0583 16.3216 16.3216 16.3338 16.3338 17.1412 17.1412 20.7972 20.7972 20.8172 20.8172 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 0.9884 0.9884 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 ( 3855 PWs) bands (ev): -75.7597 -75.7597 -75.7543 -75.7543 -62.7922 -62.7922 -41.4502 -41.4502 -41.4353 -41.4353 -39.7228 -39.7228 -39.7111 -39.7111 -39.7055 -39.7055 -39.6941 -39.6941 -32.5526 -32.5526 -31.3477 -31.3477 -31.3460 -31.3460 8.1812 8.1812 11.5496 11.5496 12.4840 12.4840 12.7864 12.7864 13.2908 13.2908 13.4254 13.4254 13.6042 13.6042 13.8853 13.8853 14.1361 14.1361 14.6750 14.6750 14.7479 14.7479 15.0386 15.0386 15.9448 15.9448 16.1497 16.1497 16.1720 16.1720 16.3299 16.3299 17.4212 17.4212 19.3572 19.3572 19.7816 19.7816 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 0.0932 0.0932 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 3892 PWs) bands (ev): -75.7606 -75.7606 -75.7554 -75.7554 -62.7966 -62.7966 -41.4510 -41.4510 -41.4352 -41.4352 -39.7287 -39.7287 -39.7100 -39.7100 -39.7067 -39.7067 -39.6890 -39.6890 -32.5527 -32.5527 -31.3480 -31.3480 -31.3462 -31.3462 8.3692 8.3692 11.4045 11.4045 12.6193 12.6193 13.0425 13.0425 13.1593 13.1593 13.4177 13.4177 13.5289 13.5289 14.2065 14.2065 14.3888 14.3888 14.6360 14.6360 14.7114 14.7114 15.1940 15.1940 15.7635 15.7635 15.9147 15.9147 16.1153 16.1153 16.3048 16.3048 17.5761 17.5761 18.1418 18.1418 18.2747 18.2747 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 0.5642 0.5642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 3892 PWs) bands (ev): -75.7592 -75.7592 -75.7567 -75.7567 -62.7965 -62.7965 -41.4507 -41.4507 -41.4358 -41.4358 -39.7314 -39.7314 -39.7138 -39.7138 -39.7028 -39.7028 -39.6864 -39.6864 -32.5527 -32.5527 -31.3483 -31.3483 -31.3460 -31.3460 8.9032 8.9032 11.1201 11.1201 12.5006 12.5006 12.8749 12.8749 13.4941 13.4941 13.5237 13.5237 13.5478 13.5478 14.4635 14.4635 14.4841 14.4841 14.7513 14.7513 14.7834 14.7834 15.2477 15.2477 15.4429 15.4429 15.8251 15.8251 16.0036 16.0036 16.3408 16.3408 17.2551 17.2551 17.2921 17.2921 17.3316 17.3316 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 3887 PWs) bands (ev): -75.7591 -75.7591 -75.7565 -75.7565 -62.7960 -62.7960 -41.4486 -41.4486 -41.4380 -41.4380 -39.7303 -39.7303 -39.7173 -39.7173 -39.6992 -39.6992 -39.6876 -39.6876 -32.5527 -32.5527 -31.3484 -31.3484 -31.3461 -31.3461 9.6164 9.6164 10.9457 10.9457 12.1738 12.1738 12.6223 12.6223 13.5783 13.5783 13.6873 13.6873 13.7472 13.7472 14.1555 14.1555 14.3354 14.3354 14.7869 14.7869 14.8483 14.8483 15.2531 15.2531 15.4950 15.4950 15.9746 15.9746 16.0752 16.0752 16.3477 16.3477 16.6234 16.6234 16.8406 16.8406 16.8710 16.8710 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 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3887 PWs) bands (ev): -75.7584 -75.7584 -75.7573 -75.7573 -62.7960 -62.7960 -41.4457 -41.4457 -41.4408 -41.4408 -39.7259 -39.7259 -39.7194 -39.7194 -39.6972 -39.6972 -39.6921 -39.6921 -32.5527 -32.5527 -31.3481 -31.3481 -31.3464 -31.3464 9.9516 9.9516 11.1547 11.1547 11.5907 11.5907 12.6591 12.6591 13.4030 13.4030 13.5394 13.5394 13.9584 13.9584 14.1337 14.1337 14.2861 14.2861 14.5808 14.5808 14.6729 14.6729 14.9318 14.9318 15.7231 15.7231 15.9601 15.9601 16.2747 16.2747 16.4841 16.4841 16.5460 16.5460 16.7828 16.7828 17.2035 17.2035 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 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3886 PWs) bands (ev): -75.7578 -75.7578 -75.7578 -75.7578 -62.7959 -62.7959 -41.4441 -41.4441 -41.4422 -41.4422 -39.7204 -39.7204 -39.7184 -39.7184 -39.6990 -39.6990 -39.6968 -39.6968 -32.5527 -32.5527 -31.3480 -31.3480 -31.3464 -31.3464 9.5689 9.5689 10.9503 10.9503 11.9469 11.9469 12.9260 12.9260 12.9685 12.9685 13.5310 13.5310 13.9397 13.9397 14.1842 14.1842 14.2472 14.2472 14.3920 14.3920 14.6029 14.6029 14.8088 14.8088 15.9388 15.9388 16.0232 16.0232 16.1337 16.1337 16.4285 16.4285 16.6780 16.6780 17.4747 17.4747 18.4569 18.4569 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 0.2502 0.2502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 3873 PWs) bands (ev): -75.7582 -75.7582 -75.7567 -75.7567 -62.7944 -62.7944 -41.4468 -41.4468 -41.4390 -41.4390 -39.7188 -39.7188 -39.7101 -39.7101 -39.7070 -39.7070 -39.6983 -39.6983 -32.5527 -32.5527 -31.3480 -31.3480 -31.3460 -31.3460 8.9058 8.9058 10.8931 10.8931 12.5079 12.5079 12.6382 12.6382 13.3057 13.3057 13.5831 13.5831 13.6528 13.6528 13.9303 13.9303 14.1831 14.1831 14.5165 14.5165 14.6218 14.6218 14.8340 14.8340 15.9987 15.9987 16.0736 16.0736 16.1980 16.1980 16.3837 16.3837 16.8769 16.8769 18.9765 18.9765 19.9286 19.9286 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 0.9650 0.9650 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3852 PWs) bands (ev): -75.7569 -75.7569 -75.7569 -75.7569 -62.7920 -62.7920 -41.4433 -41.4433 -41.4423 -41.4423 -39.7094 -39.7094 -39.7090 -39.7090 -39.7078 -39.7078 -39.7077 -39.7077 -32.5526 -32.5526 -31.3482 -31.3482 -31.3457 -31.3457 9.3291 9.3291 10.1798 10.1798 12.6224 12.6224 12.6591 12.6591 13.5665 13.5665 13.6038 13.6038 13.6268 13.6268 13.9322 13.9322 14.0108 14.0108 14.5062 14.5062 14.5976 14.5976 14.6897 14.6897 16.0020 16.0020 16.0413 16.0413 16.3482 16.3482 16.3691 16.3691 16.7277 16.7277 20.7256 20.7256 20.7853 20.7853 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 0.9998 0.9998 0.9966 0.9966 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 ( 3873 PWs) bands (ev): -75.7581 -75.7581 -75.7568 -75.7568 -62.7943 -62.7943 -41.4451 -41.4451 -41.4408 -41.4408 -39.7173 -39.7173 -39.7125 -39.7125 -39.7046 -39.7046 -39.7000 -39.7000 -32.5527 -32.5527 -31.3481 -31.3481 -31.3460 -31.3460 9.2533 9.2533 10.5211 10.5211 12.4210 12.4210 12.7743 12.7743 13.3560 13.3560 13.5466 13.5466 13.6859 13.6859 14.0333 14.0333 14.1309 14.1309 14.4779 14.4779 14.5737 14.5737 14.8114 14.8114 15.9752 15.9752 16.0801 16.0801 16.2780 16.2780 16.3117 16.3117 16.7239 16.7239 19.2141 19.2141 19.3890 19.3890 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 0.9449 0.9449 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 ( 3874 PWs) bands (ev): -75.7589 -75.7589 -75.7560 -75.7560 -62.7944 -62.7944 -41.4469 -41.4469 -41.4392 -41.4392 -39.7248 -39.7248 -39.7155 -39.7155 -39.7013 -39.7013 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3462 -31.3462 9.3156 9.3156 11.0224 11.0224 12.0907 12.0907 12.9898 12.9898 13.1600 13.1600 13.5237 13.5237 13.8999 13.8999 14.0106 14.0106 14.3023 14.3023 14.4722 14.4722 14.5988 14.5988 15.0711 15.0711 15.8187 15.8187 16.0919 16.0919 16.1953 16.1953 16.2422 16.2422 16.7153 16.7153 17.7043 17.7043 17.9699 17.9699 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 0.8778 0.8778 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 3887 PWs) bands (ev): -75.7591 -75.7591 -75.7565 -75.7565 -62.7960 -62.7960 -41.4486 -41.4486 -41.4380 -41.4380 -39.7303 -39.7303 -39.7173 -39.7173 -39.6992 -39.6992 -39.6876 -39.6876 -32.5527 -32.5527 -31.3484 -31.3484 -31.3461 -31.3461 9.6164 9.6164 10.9457 10.9457 12.1738 12.1738 12.6223 12.6223 13.5783 13.5783 13.6873 13.6873 13.7472 13.7472 14.1555 14.1555 14.3354 14.3354 14.7869 14.7869 14.8483 14.8483 15.2531 15.2531 15.4950 15.4950 15.9746 15.9746 16.0752 16.0752 16.3478 16.3478 16.6233 16.6233 16.8406 16.8406 16.8710 16.8710 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 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3892 PWs) bands (ev): -75.7591 -75.7591 -75.7569 -75.7569 -62.7967 -62.7967 -41.4493 -41.4493 -41.4375 -41.4375 -39.7324 -39.7324 -39.7178 -39.7178 -39.6986 -39.6986 -39.6858 -39.6858 -32.5527 -32.5527 -31.3486 -31.3486 -31.3460 -31.3460 9.8710 9.8710 10.7236 10.7236 12.2586 12.2586 12.4490 12.4490 13.7008 13.7008 13.7254 13.7254 13.7707 13.7707 14.2568 14.2568 14.2974 14.2974 15.1637 15.1637 15.2077 15.2077 15.2110 15.2110 15.3366 15.3366 15.8202 15.8202 15.9233 15.9233 16.4183 16.4183 16.4700 16.4700 16.4817 16.4817 16.5904 16.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3871 PWs) bands (ev): -75.7614 -75.7614 -75.7536 -75.7536 -62.7942 -62.7942 -41.4545 -41.4545 -41.4311 -41.4311 -39.7263 -39.7263 -39.7172 -39.7172 -39.6993 -39.6993 -39.6906 -39.6906 -32.5527 -32.5527 -31.3472 -31.3472 -31.3461 -31.3461 7.2992 7.2992 12.0112 12.0112 12.7348 12.7348 12.7868 12.7868 13.1648 13.1648 13.2602 13.2602 13.4772 13.4772 14.0206 14.0206 14.0988 14.0988 14.9985 14.9985 15.0820 15.0820 15.1550 15.1550 15.9099 15.9099 16.1129 16.1129 16.1633 16.1633 16.3098 16.3098 18.8803 18.8803 19.7556 19.7556 20.4316 20.4316 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 0.6066 0.6066 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3865 PWs) bands (ev): -75.7619 -75.7619 -75.7529 -75.7529 -62.7936 -62.7936 -41.4553 -41.4553 -41.4302 -41.4302 -39.7252 -39.7252 -39.7202 -39.7202 -39.6963 -39.6963 -39.6916 -39.6916 -32.5527 -32.5527 -31.3470 -31.3470 -31.3462 -31.3462 7.0853 7.0853 12.3157 12.3157 12.4082 12.4082 12.8923 12.8923 13.0041 13.0041 13.2451 13.2451 13.7214 13.7214 13.8389 13.8389 14.0963 14.0963 15.0917 15.0917 15.1598 15.1598 15.1911 15.1911 15.9026 15.9026 16.1933 16.1933 16.2040 16.2040 16.2762 16.2762 19.5697 19.5697 19.5775 19.5775 21.5856 21.5856 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 0.0042 0.0042 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 3879 PWs) bands (ev): -75.7601 -75.7601 -75.7552 -75.7552 -62.7951 -62.7951 -41.4522 -41.4522 -41.4337 -41.4337 -39.7265 -39.7265 -39.7116 -39.7116 -39.7052 -39.7052 -39.6908 -39.6908 -32.5527 -32.5527 -31.3476 -31.3476 -31.3462 -31.3462 7.9164 7.9164 11.7265 11.7265 12.7228 12.7228 12.8743 12.8743 13.0568 13.0568 13.4294 13.4294 13.5083 13.5083 13.9003 13.9003 14.2693 14.2693 14.7410 14.7410 14.8539 14.8539 15.0983 15.0983 15.8949 15.8949 15.9888 15.9888 16.2593 16.2593 16.2743 16.2743 18.2794 18.2794 18.3310 18.3310 19.4793 19.4793 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 0.9999 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 0.2165-0.7655 ( 3872 PWs) bands (ev): -75.7589 -75.7589 -75.7559 -75.7559 -62.7942 -62.7942 -41.4480 -41.4480 -41.4380 -41.4380 -39.7237 -39.7237 -39.7121 -39.7121 -39.7049 -39.7049 -39.6935 -39.6935 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.8449 8.8449 11.2993 11.2993 12.2816 12.2816 12.8378 12.8378 13.0940 13.0940 13.6332 13.6332 13.7408 13.7408 13.8520 13.8520 14.3672 14.3672 14.4928 14.4928 14.6189 14.6189 14.9895 14.9895 15.9409 15.9409 16.0271 16.0271 16.1805 16.1805 16.3390 16.3390 17.0433 17.0433 18.0096 18.0096 18.6702 18.6702 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 0.9988 0.9988 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 3892 PWs) bands (ev): -75.7580 -75.7580 -75.7580 -75.7580 -62.7967 -62.7967 -41.4436 -41.4436 -41.4428 -41.4428 -39.7194 -39.7194 -39.7182 -39.7182 -39.6988 -39.6988 -39.6985 -39.6985 -32.5527 -32.5527 -31.3481 -31.3481 -31.3464 -31.3464 9.6152 9.6152 10.6563 10.6563 12.1151 12.1151 12.9152 12.9152 13.0785 13.0785 13.6567 13.6567 13.7083 13.7083 14.1389 14.1389 14.2950 14.2950 14.4090 14.4090 14.5396 14.5396 14.8541 14.8541 15.9647 15.9647 16.0890 16.0890 16.1522 16.1522 16.3038 16.3038 16.6318 16.6318 18.0677 18.0677 18.1666 18.1666 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 0.8990 0.8990 0.0789 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 3855 PWs) bands (ev): -75.7597 -75.7597 -75.7543 -75.7543 -62.7922 -62.7922 -41.4502 -41.4502 -41.4353 -41.4353 -39.7228 -39.7228 -39.7111 -39.7111 -39.7055 -39.7055 -39.6941 -39.6941 -32.5526 -32.5526 -31.3477 -31.3477 -31.3460 -31.3460 8.1812 8.1812 11.5496 11.5496 12.4840 12.4840 12.7864 12.7864 13.2908 13.2908 13.4254 13.4254 13.6042 13.6042 13.8853 13.8853 14.1361 14.1361 14.6750 14.6750 14.7479 14.7479 15.0386 15.0386 15.9448 15.9448 16.1497 16.1497 16.1720 16.1720 16.3299 16.3299 17.4212 17.4212 19.3572 19.3572 19.7816 19.7816 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 0.0932 0.0932 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 3863 PWs) bands (ev): -75.7601 -75.7601 -75.7544 -75.7544 -62.7932 -62.7932 -41.4517 -41.4517 -41.4338 -41.4338 -39.7231 -39.7231 -39.7142 -39.7142 -39.7026 -39.7026 -39.6938 -39.6938 -32.5527 -32.5527 -31.3475 -31.3475 -31.3461 -31.3461 7.8504 7.8504 11.8851 11.8851 12.4692 12.4692 12.7485 12.7485 13.2074 13.2074 13.4900 13.4900 13.5519 13.5519 13.7377 13.7377 14.1523 14.1523 14.7489 14.7489 14.8933 14.8933 15.0121 15.0121 15.9395 15.9395 16.1574 16.1574 16.1832 16.1832 16.3515 16.3515 17.8895 17.8895 19.1300 19.1300 20.8211 20.8211 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 0.0552 0.0552 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 3879 PWs) bands (ev): -75.7601 -75.7601 -75.7552 -75.7552 -62.7951 -62.7951 -41.4522 -41.4522 -41.4337 -41.4337 -39.7265 -39.7265 -39.7116 -39.7116 -39.7052 -39.7052 -39.6908 -39.6908 -32.5527 -32.5527 -31.3476 -31.3476 -31.3462 -31.3462 7.9164 7.9164 11.7265 11.7265 12.7228 12.7228 12.8743 12.8743 13.0568 13.0568 13.4294 13.4294 13.5083 13.5083 13.9003 13.9003 14.2693 14.2693 14.7410 14.7410 14.8539 14.8539 15.0983 15.0983 15.8949 15.8949 15.9888 15.9888 16.2593 16.2593 16.2743 16.2743 18.2794 18.2794 18.3310 18.3310 19.4793 19.4793 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 0.9999 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 0.2552 ( 3892 PWs) bands (ev): -75.7606 -75.7606 -75.7554 -75.7554 -62.7966 -62.7966 -41.4510 -41.4510 -41.4352 -41.4352 -39.7287 -39.7287 -39.7100 -39.7100 -39.7067 -39.7067 -39.6890 -39.6890 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.3692 8.3692 11.4045 11.4045 12.6193 12.6193 13.0425 13.0425 13.1593 13.1593 13.4177 13.4177 13.5289 13.5289 14.2065 14.2065 14.3888 14.3888 14.6360 14.6360 14.7114 14.7114 15.1940 15.1940 15.7635 15.7635 15.9147 15.9147 16.1153 16.1153 16.3048 16.3048 17.5761 17.5761 18.1418 18.1418 18.2747 18.2747 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 0.5642 0.5642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3876 PWs) bands (ev): -75.7591 -75.7591 -75.7558 -75.7558 -62.7945 -62.7945 -41.4486 -41.4486 -41.4375 -41.4375 -39.7282 -39.7282 -39.7149 -39.7149 -39.7017 -39.7017 -39.6894 -39.6894 -32.5527 -32.5527 -31.3481 -31.3481 -31.3462 -31.3462 9.1183 9.1183 11.1949 11.1949 12.2728 12.2728 12.8280 12.8280 13.3235 13.3235 13.6134 13.6134 13.6832 13.6832 14.1348 14.1348 14.3696 14.3696 14.5738 14.5738 14.7034 14.7034 15.1441 15.1441 15.7291 15.7291 15.9637 15.9637 16.1731 16.1731 16.2865 16.2865 17.0170 17.0170 17.2332 17.2332 17.4953 17.4953 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 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3883 PWs) bands (ev): -75.7583 -75.7583 -75.7570 -75.7570 -62.7955 -62.7955 -41.4454 -41.4454 -41.4410 -41.4410 -39.7249 -39.7249 -39.7193 -39.7193 -39.6975 -39.6975 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3465 -31.3465 9.8401 9.8401 11.1124 11.1124 11.7765 11.7765 12.6705 12.6705 13.3252 13.3252 13.6374 13.6374 13.8936 13.8936 14.0386 14.0386 14.2503 14.2503 14.4750 14.4750 14.7289 14.7289 14.9820 14.9820 15.8804 15.8804 16.0301 16.0301 16.2202 16.2202 16.3130 16.3130 16.5707 16.5707 17.0072 17.0072 17.0905 17.0905 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 0.9985 0.9985 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3874 PWs) bands (ev): -75.7582 -75.7582 -75.7566 -75.7566 -62.7944 -62.7944 -41.4446 -41.4446 -41.4416 -41.4416 -39.7226 -39.7226 -39.7189 -39.7189 -39.6982 -39.6982 -39.6946 -39.6946 -32.5527 -32.5527 -31.3479 -31.3479 -31.3465 -31.3465 9.6307 9.6307 11.2925 11.2925 11.7091 11.7091 12.7693 12.7693 13.1062 13.1062 13.6426 13.6426 13.9151 13.9151 13.9779 13.9779 14.3702 14.3702 14.4574 14.4574 14.6484 14.6484 14.8453 14.8453 15.9319 15.9319 16.0679 16.0679 16.1222 16.1222 16.4325 16.4325 16.6901 16.6901 17.0500 17.0500 17.6916 17.6916 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 0.9768 0.9768 0.4375 0.4375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 3872 PWs) bands (ev): -75.7589 -75.7589 -75.7559 -75.7559 -62.7942 -62.7942 -41.4480 -41.4480 -41.4380 -41.4380 -39.7237 -39.7237 -39.7121 -39.7121 -39.7049 -39.7049 -39.6935 -39.6935 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.8449 8.8449 11.2993 11.2993 12.2816 12.2816 12.8378 12.8378 13.0940 13.0940 13.6332 13.6332 13.7408 13.7408 13.8520 13.8520 14.3672 14.3672 14.4928 14.4928 14.6189 14.6189 14.9895 14.9895 15.9409 15.9409 16.0271 16.0271 16.1805 16.1805 16.3390 16.3390 17.0433 17.0433 18.0096 18.0096 18.6702 18.6702 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 0.9988 0.9988 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 3873 PWs) bands (ev): -75.7581 -75.7581 -75.7568 -75.7568 -62.7943 -62.7943 -41.4451 -41.4451 -41.4408 -41.4408 -39.7173 -39.7173 -39.7125 -39.7125 -39.7046 -39.7046 -39.7000 -39.7000 -32.5527 -32.5527 -31.3481 -31.3481 -31.3460 -31.3460 9.2533 9.2533 10.5211 10.5211 12.4210 12.4210 12.7743 12.7743 13.3560 13.3560 13.5466 13.5466 13.6859 13.6859 14.0333 14.0333 14.1309 14.1309 14.4779 14.4779 14.5737 14.5737 14.8114 14.8114 15.9752 15.9752 16.0801 16.0801 16.2780 16.2780 16.3117 16.3117 16.7239 16.7239 19.2141 19.2141 19.3890 19.3890 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 0.9448 0.9448 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 ( 3873 PWs) bands (ev): -75.7582 -75.7582 -75.7567 -75.7567 -62.7944 -62.7944 -41.4468 -41.4468 -41.4390 -41.4390 -39.7188 -39.7188 -39.7101 -39.7101 -39.7070 -39.7070 -39.6983 -39.6983 -32.5527 -32.5527 -31.3480 -31.3480 -31.3460 -31.3460 8.9058 8.9058 10.8931 10.8931 12.5079 12.5079 12.6382 12.6382 13.3057 13.3057 13.5831 13.5831 13.6528 13.6528 13.9303 13.9303 14.1831 14.1831 14.5165 14.5165 14.6218 14.6218 14.8340 14.8340 15.9987 15.9987 16.0736 16.0736 16.1980 16.1980 16.3837 16.3837 16.8769 16.8769 18.9765 18.9765 19.9286 19.9286 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 0.9650 0.9650 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 3872 PWs) bands (ev): -75.7589 -75.7589 -75.7559 -75.7559 -62.7942 -62.7942 -41.4480 -41.4480 -41.4380 -41.4380 -39.7237 -39.7237 -39.7121 -39.7121 -39.7049 -39.7049 -39.6935 -39.6935 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.8449 8.8449 11.2993 11.2993 12.2815 12.2815 12.8378 12.8378 13.0940 13.0940 13.6332 13.6332 13.7408 13.7408 13.8520 13.8520 14.3672 14.3672 14.4928 14.4928 14.6189 14.6189 14.9895 14.9895 15.9409 15.9409 16.0271 16.0271 16.1805 16.1805 16.3390 16.3390 17.0433 17.0433 18.0096 18.0096 18.6702 18.6702 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 0.9988 0.9988 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 3876 PWs) bands (ev): -75.7591 -75.7591 -75.7558 -75.7558 -62.7945 -62.7945 -41.4486 -41.4486 -41.4375 -41.4375 -39.7282 -39.7282 -39.7149 -39.7149 -39.7017 -39.7017 -39.6894 -39.6894 -32.5527 -32.5527 -31.3481 -31.3481 -31.3462 -31.3462 9.1183 9.1183 11.1949 11.1949 12.2728 12.2728 12.8280 12.8280 13.3235 13.3235 13.6134 13.6134 13.6832 13.6832 14.1348 14.1348 14.3696 14.3696 14.5738 14.5738 14.7034 14.7034 15.1441 15.1441 15.7291 15.7291 15.9637 15.9637 16.1731 16.1731 16.2865 16.2865 17.0170 17.0170 17.2332 17.2332 17.4953 17.4953 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 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3887 PWs) bands (ev): -75.7591 -75.7591 -75.7565 -75.7565 -62.7960 -62.7960 -41.4486 -41.4486 -41.4380 -41.4380 -39.7303 -39.7303 -39.7173 -39.7173 -39.6992 -39.6992 -39.6876 -39.6876 -32.5527 -32.5527 -31.3484 -31.3484 -31.3461 -31.3461 9.6164 9.6164 10.9457 10.9457 12.1738 12.1738 12.6223 12.6223 13.5783 13.5783 13.6873 13.6873 13.7472 13.7472 14.1555 14.1555 14.3354 14.3354 14.7869 14.7869 14.8483 14.8483 15.2531 15.2531 15.4950 15.4950 15.9746 15.9746 16.0752 16.0752 16.3477 16.3477 16.6233 16.6233 16.8406 16.8406 16.8710 16.8710 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 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3888 PWs) bands (ev): -75.7592 -75.7592 -75.7564 -75.7564 -62.7961 -62.7961 -41.4473 -41.4473 -41.4393 -41.4393 -39.7290 -39.7290 -39.7189 -39.7189 -39.6977 -39.6977 -39.6890 -39.6890 -32.5527 -32.5527 -31.3484 -31.3484 -31.3463 -31.3463 9.9592 9.9592 10.9360 10.9360 12.0310 12.0310 12.4399 12.4399 13.6290 13.6290 13.7796 13.7796 13.7916 13.7916 14.0131 14.0131 14.2309 14.2309 14.5991 14.5991 15.0092 15.0092 15.1302 15.1302 15.7468 15.7468 15.9610 15.9610 16.2528 16.2528 16.3071 16.3071 16.4962 16.4962 16.5277 16.5277 16.6240 16.6240 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3883 PWs) bands (ev): -75.7583 -75.7583 -75.7570 -75.7570 -62.7955 -62.7955 -41.4454 -41.4454 -41.4410 -41.4410 -39.7249 -39.7249 -39.7193 -39.7193 -39.6975 -39.6975 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3465 -31.3465 9.8401 9.8401 11.1124 11.1124 11.7765 11.7765 12.6705 12.6705 13.3252 13.3252 13.6374 13.6374 13.8936 13.8936 14.0386 14.0386 14.2503 14.2503 14.4750 14.4750 14.7289 14.7289 14.9820 14.9820 15.8804 15.8804 16.0301 16.0301 16.2202 16.2202 16.3130 16.3130 16.5707 16.5707 17.0072 17.0072 17.0905 17.0905 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 0.9985 0.9985 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3892 PWs) bands (ev): -75.7580 -75.7580 -75.7580 -75.7580 -62.7967 -62.7967 -41.4436 -41.4436 -41.4428 -41.4428 -39.7194 -39.7194 -39.7182 -39.7182 -39.6988 -39.6988 -39.6985 -39.6985 -32.5527 -32.5527 -31.3481 -31.3481 -31.3464 -31.3464 9.6152 9.6152 10.6563 10.6563 12.1151 12.1151 12.9152 12.9152 13.0785 13.0785 13.6567 13.6567 13.7083 13.7083 14.1389 14.1389 14.2950 14.2950 14.4090 14.4090 14.5396 14.5396 14.8541 14.8541 15.9647 15.9647 16.0890 16.0890 16.1522 16.1522 16.3037 16.3037 16.6318 16.6318 18.0677 18.0677 18.1666 18.1666 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 0.8990 0.8990 0.0789 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 3874 PWs) bands (ev): -75.7589 -75.7589 -75.7560 -75.7560 -62.7944 -62.7944 -41.4469 -41.4469 -41.4392 -41.4392 -39.7248 -39.7248 -39.7155 -39.7155 -39.7013 -39.7013 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3462 -31.3462 9.3156 9.3156 11.0224 11.0224 12.0907 12.0907 12.9898 12.9898 13.1600 13.1600 13.5237 13.5237 13.8999 13.8999 14.0106 14.0106 14.3023 14.3023 14.4722 14.4722 14.5988 14.5988 15.0711 15.0711 15.8187 15.8187 16.0919 16.0919 16.1953 16.1953 16.2422 16.2422 16.7153 16.7153 17.7043 17.7043 17.9699 17.9699 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 0.8778 0.8778 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 3872 PWs) bands (ev): -75.7589 -75.7589 -75.7559 -75.7559 -62.7942 -62.7942 -41.4480 -41.4480 -41.4380 -41.4380 -39.7237 -39.7237 -39.7121 -39.7121 -39.7049 -39.7049 -39.6935 -39.6935 -32.5527 -32.5527 -31.3479 -31.3479 -31.3462 -31.3462 8.8449 8.8449 11.2993 11.2993 12.2816 12.2816 12.8378 12.8378 13.0940 13.0940 13.6332 13.6332 13.7408 13.7408 13.8520 13.8520 14.3672 14.3672 14.4928 14.4928 14.6189 14.6189 14.9895 14.9895 15.9409 15.9409 16.0271 16.0271 16.1805 16.1805 16.3390 16.3390 17.0433 17.0433 18.0096 18.0096 18.6702 18.6702 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 0.9988 0.9988 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 3875 PWs) bands (ev): -75.7593 -75.7593 -75.7557 -75.7557 -62.7946 -62.7946 -41.4483 -41.4483 -41.4377 -41.4377 -39.7228 -39.7228 -39.7107 -39.7107 -39.7064 -39.7064 -39.6943 -39.6943 -32.5527 -32.5527 -31.3478 -31.3478 -31.3463 -31.3463 8.6677 8.6677 11.5721 11.5721 12.3089 12.3089 12.6324 12.6324 13.0280 13.0280 13.5838 13.5838 13.7579 13.7579 13.8952 13.8952 14.2536 14.2536 14.5661 14.5661 14.6701 14.6701 14.8971 14.8971 15.9851 15.9851 16.0481 16.0481 16.1098 16.1098 16.4377 16.4377 17.4322 17.4322 17.6397 17.6397 19.5167 19.5167 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 0.9945 0.9945 0.6596 0.6596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 3883 PWs) bands (ev): -75.7583 -75.7583 -75.7570 -75.7570 -62.7955 -62.7955 -41.4454 -41.4454 -41.4410 -41.4410 -39.7249 -39.7249 -39.7193 -39.7193 -39.6975 -39.6975 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3465 -31.3465 9.8401 9.8401 11.1124 11.1124 11.7765 11.7765 12.6705 12.6705 13.3252 13.3252 13.6374 13.6374 13.8936 13.8936 14.0386 14.0386 14.2503 14.2503 14.4750 14.4750 14.7289 14.7289 14.9820 14.9820 15.8804 15.8804 16.0301 16.0301 16.2202 16.2202 16.3130 16.3130 16.5707 16.5707 17.0072 17.0072 17.0905 17.0905 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 0.9985 0.9985 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3852 PWs) bands (ev): -75.7568 -75.7568 -75.7568 -75.7568 -62.7916 -62.7916 -41.4433 -41.4433 -41.4426 -41.4426 -39.7236 -39.7236 -39.7217 -39.7217 -39.6943 -39.6943 -39.6942 -39.6942 -32.5526 -32.5526 -31.3479 -31.3479 -31.3465 -31.3465 10.0585 10.0585 11.4665 11.4665 11.4836 11.4836 12.4137 12.4137 13.4577 13.4577 13.8004 13.8004 13.8313 13.8313 13.8930 13.8930 14.2532 14.2532 14.3333 14.3333 14.9398 14.9398 14.9453 14.9453 16.0735 16.0735 16.1275 16.1275 16.2477 16.2477 16.2690 16.2690 16.4834 16.4834 16.5177 16.5177 16.7447 16.7447 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 0.9654 0.9654 0.3442 0.3442 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3886 PWs) bands (ev): -75.7578 -75.7578 -75.7578 -75.7578 -62.7959 -62.7959 -41.4441 -41.4441 -41.4422 -41.4422 -39.7204 -39.7204 -39.7184 -39.7184 -39.6990 -39.6990 -39.6968 -39.6968 -32.5527 -32.5527 -31.3480 -31.3480 -31.3464 -31.3464 9.5689 9.5689 10.9503 10.9503 11.9469 11.9469 12.9260 12.9260 12.9685 12.9685 13.5310 13.5310 13.9397 13.9397 14.1842 14.1842 14.2472 14.2472 14.3920 14.3920 14.6029 14.6029 14.8088 14.8088 15.9388 15.9388 16.0232 16.0232 16.1337 16.1337 16.4285 16.4285 16.6780 16.6780 17.4747 17.4747 18.4569 18.4569 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 0.2503 0.2503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 3892 PWs) bands (ev): -75.7580 -75.7580 -75.7580 -75.7580 -62.7967 -62.7967 -41.4436 -41.4436 -41.4428 -41.4428 -39.7194 -39.7194 -39.7182 -39.7182 -39.6988 -39.6988 -39.6985 -39.6985 -32.5527 -32.5527 -31.3481 -31.3481 -31.3464 -31.3464 9.6152 9.6152 10.6563 10.6563 12.1151 12.1151 12.9152 12.9152 13.0785 13.0785 13.6567 13.6567 13.7083 13.7083 14.1389 14.1389 14.2950 14.2950 14.4090 14.4090 14.5396 14.5396 14.8541 14.8541 15.9647 15.9647 16.0890 16.0890 16.1522 16.1522 16.3038 16.3038 16.6318 16.6318 18.0677 18.0677 18.1666 18.1666 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 0.8990 0.8990 0.0789 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 3874 PWs) bands (ev): -75.7582 -75.7582 -75.7566 -75.7566 -62.7944 -62.7944 -41.4446 -41.4446 -41.4416 -41.4416 -39.7226 -39.7226 -39.7189 -39.7189 -39.6982 -39.6982 -39.6946 -39.6946 -32.5527 -32.5527 -31.3479 -31.3479 -31.3465 -31.3465 9.6307 9.6307 11.2925 11.2925 11.7091 11.7091 12.7693 12.7693 13.1062 13.1062 13.6426 13.6426 13.9151 13.9151 13.9779 13.9779 14.3702 14.3702 14.4574 14.4574 14.6484 14.6484 14.8453 14.8453 15.9319 15.9319 16.0679 16.0679 16.1222 16.1222 16.4325 16.4325 16.6901 16.6901 17.0500 17.0500 17.6916 17.6916 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 0.9768 0.9768 0.4375 0.4375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 3883 PWs) bands (ev): -75.7583 -75.7583 -75.7570 -75.7570 -62.7955 -62.7955 -41.4454 -41.4454 -41.4410 -41.4410 -39.7249 -39.7249 -39.7193 -39.7193 -39.6975 -39.6975 -39.6927 -39.6927 -32.5527 -32.5527 -31.3481 -31.3481 -31.3465 -31.3465 9.8401 9.8401 11.1124 11.1124 11.7765 11.7765 12.6705 12.6705 13.3252 13.3252 13.6374 13.6374 13.8936 13.8936 14.0386 14.0386 14.2503 14.2503 14.4750 14.4750 14.7289 14.7289 14.9820 14.9820 15.8804 15.8804 16.0301 16.0301 16.2202 16.2202 16.3130 16.3130 16.5707 16.5707 17.0072 17.0072 17.0905 17.0905 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 0.9985 0.9985 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3887 PWs) bands (ev): -75.7584 -75.7584 -75.7573 -75.7573 -62.7960 -62.7960 -41.4457 -41.4457 -41.4408 -41.4408 -39.7259 -39.7259 -39.7194 -39.7194 -39.6972 -39.6972 -39.6921 -39.6921 -32.5527 -32.5527 -31.3481 -31.3481 -31.3464 -31.3464 9.9516 9.9516 11.1547 11.1547 11.5907 11.5907 12.6590 12.6590 13.4030 13.4030 13.5395 13.5395 13.9584 13.9584 14.1337 14.1337 14.2861 14.2861 14.5808 14.5808 14.6729 14.6729 14.9318 14.9318 15.7231 15.7231 15.9601 15.9601 16.2747 16.2747 16.4841 16.4841 16.5460 16.5460 16.7828 16.7828 17.2035 17.2035 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 0.0000 0.0000 the Fermi energy is 16.1188 ev ! total energy = -771.96000023 Ry Harris-Foulkes estimate = -771.96000023 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.54408950 Ry hartree contribution = 242.95629455 Ry xc contribution = -83.33463396 Ry ewald contribution = -500.03698839 Ry smearing contrib. (-TS) = -0.00058292 Ry convergence has been achieved in 14 iterations Writing output data file MnAlCo2.save init_run : 2.66s CPU 3.98s WALL ( 1 calls) electrons : 104.37s CPU 106.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.53s CPU 2.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 88.81s CPU 90.35s WALL ( 14 calls) sum_band : 14.86s CPU 15.03s 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 : 0.67s CPU 0.68s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 1885 calls) cegterg : 84.78s CPU 85.92s WALL ( 910 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.03s WALL ( 910 calls) addusdens : 0.16s CPU 0.16s WALL ( 14 calls) Called by *egterg: h_psi : 63.40s CPU 64.34s WALL ( 2740 calls) s_psi : 1.65s CPU 1.61s WALL ( 2740 calls) g_psi : 0.06s CPU 0.10s WALL ( 1765 calls) cdiaghg : 15.44s CPU 15.58s WALL ( 2675 calls) cegterg:over : 2.04s CPU 2.14s WALL ( 1765 calls) cegterg:upda : 1.55s CPU 1.51s WALL ( 1765 calls) cegterg:last : 0.83s CPU 0.79s WALL ( 910 calls) cdiaghg:chol : 0.99s CPU 0.92s WALL ( 2675 calls) cdiaghg:inve : 0.48s CPU 0.53s WALL ( 2675 calls) cdiaghg:para : 0.85s CPU 0.93s WALL ( 5350 calls) Called by h_psi: h_psi:vloc : 55.87s CPU 56.69s WALL ( 2740 calls) h_psi:vnl : 7.38s CPU 7.51s WALL ( 2740 calls) add_vuspsi : 3.88s CPU 3.89s WALL ( 2740 calls) General routines calbec : 4.69s CPU 4.81s WALL ( 3650 calls) fft : 0.04s CPU 0.06s WALL ( 281 calls) fftw : 64.28s CPU 65.22s WALL ( 640456 calls) Parallel routines fft_scatter : 20.84s CPU 21.32s WALL ( 640737 calls) PWSCF : 1m51.24s CPU 1m56.21s WALL This run was terminated on: 18:36:51 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=