Program PWSCF v.5.1.1 starts on 28Aug2015 at 2:30:43 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 19 5 2610 388 63 Max 69 20 6 2614 408 67 Sum 3295 931 283 125373 18907 3119 bravais-lattice index = 14 lattice parameter (alat) = 7.7315 a.u. unit-cell volume = 326.7923 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.731473 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: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 125373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 18907 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 116, 58) NL pseudopotentials 0.10 Mb ( 58, 116) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 116, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.21 Mb ( 116, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.99624, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 41.2 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 58.0 secs total energy = -635.42425097 Ry Harris-Foulkes estimate = -635.74763871 Ry estimated scf accuracy < 0.70713209 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.8 total cpu time spent up to now is 77.4 secs total energy = -635.24421856 Ry Harris-Foulkes estimate = -636.66612726 Ry estimated scf accuracy < 15.00164313 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 92.8 secs total energy = -635.69619699 Ry Harris-Foulkes estimate = -635.71041054 Ry estimated scf accuracy < 0.04283660 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 3.8 total cpu time spent up to now is 112.7 secs total energy = -635.69029260 Ry Harris-Foulkes estimate = -635.71942696 Ry estimated scf accuracy < 0.31819631 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 3.2 total cpu time spent up to now is 127.7 secs total energy = -635.70572032 Ry Harris-Foulkes estimate = -635.71069222 Ry estimated scf accuracy < 0.06128406 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -635.70855794 Ry Harris-Foulkes estimate = -635.70811941 Ry estimated scf accuracy < 0.00138450 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 3.6 total cpu time spent up to now is 159.4 secs total energy = -635.70840153 Ry Harris-Foulkes estimate = -635.70896308 Ry estimated scf accuracy < 0.00569713 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 2.3 total cpu time spent up to now is 173.0 secs total energy = -635.70751121 Ry Harris-Foulkes estimate = -635.70858688 Ry estimated scf accuracy < 0.00942756 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 3.1 total cpu time spent up to now is 188.8 secs total energy = -635.70801530 Ry Harris-Foulkes estimate = -635.70801526 Ry estimated scf accuracy < 0.00004743 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 3.6 total cpu time spent up to now is 204.5 secs total energy = -635.70802482 Ry Harris-Foulkes estimate = -635.70802954 Ry estimated scf accuracy < 0.00021518 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 215.3 secs total energy = -635.70802778 Ry Harris-Foulkes estimate = -635.70802767 Ry estimated scf accuracy < 0.00002841 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 226.1 secs total energy = -635.70802885 Ry Harris-Foulkes estimate = -635.70802845 Ry estimated scf accuracy < 0.00000158 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.2 total cpu time spent up to now is 240.2 secs total energy = -635.70802914 Ry Harris-Foulkes estimate = -635.70802899 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 3.3 total cpu time spent up to now is 254.3 secs total energy = -635.70802924 Ry Harris-Foulkes estimate = -635.70802917 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 1.9 total cpu time spent up to now is 266.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -63.7961 -63.7961 -63.1224 -63.1224 -63.1060 -63.1060 -33.3983 -33.3983 -32.7684 -32.7684 -32.6787 -32.6787 -32.1319 -32.1319 -32.1319 -32.1319 -31.5075 -31.5075 -31.5075 -31.5075 -31.4070 -31.4070 -31.4070 -31.4070 6.5124 6.5124 12.5421 12.5421 12.5421 12.5421 12.8751 12.8751 12.8751 12.8751 12.8856 12.8856 13.8492 13.8492 13.8492 13.8492 13.8725 13.8725 16.2292 16.2292 16.2292 16.2292 16.2884 16.2884 16.2884 16.2884 16.3031 16.3031 16.8407 16.8407 16.8407 16.8407 22.0370 22.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2370 PWs) bands (ev): -63.7953 -63.7953 -63.1221 -63.1221 -63.1067 -63.1067 -33.3973 -33.3973 -32.7695 -32.7695 -32.6840 -32.6840 -32.1338 -32.1338 -32.1250 -32.1250 -31.5032 -31.5032 -31.5020 -31.5020 -31.4148 -31.4148 -31.4094 -31.4094 6.7360 6.7360 12.4766 12.4766 12.4798 12.4798 12.7238 12.7238 13.0916 13.0916 13.0982 13.0982 13.7999 13.7999 13.8365 13.8365 13.8518 13.8518 16.0172 16.0172 16.0906 16.0906 16.1139 16.1139 16.2567 16.2567 16.2774 16.2774 16.8352 16.8352 16.8410 16.8410 20.3894 20.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2370 PWs) bands (ev): -63.7938 -63.7938 -63.1213 -63.1213 -63.1091 -63.1091 -33.3948 -33.3948 -32.7696 -32.7696 -32.6992 -32.6992 -32.1386 -32.1386 -32.1079 -32.1079 -31.4919 -31.4919 -31.4888 -31.4888 -31.4342 -31.4342 -31.4161 -31.4161 7.3841 7.3841 12.2230 12.2230 12.4693 12.4693 12.4776 12.4776 13.4482 13.4482 13.4577 13.4577 13.5709 13.5709 13.8645 13.8645 13.8743 13.8743 15.6554 15.6554 15.7274 15.7274 15.7356 15.7356 16.2313 16.2313 16.2617 16.2617 16.7539 16.7539 16.7566 16.7566 18.5567 18.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 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 ( 2388 PWs) bands (ev): -63.7923 -63.7923 -63.1196 -63.1196 -63.1126 -63.1126 -33.3922 -33.3922 -32.7637 -32.7637 -32.7206 -32.7206 -32.1432 -32.1432 -32.0899 -32.0899 -31.4783 -31.4783 -31.4761 -31.4761 -31.4539 -31.4539 -31.4252 -31.4252 8.3795 8.3795 11.1815 11.1815 12.5382 12.5382 12.5520 12.5520 13.5247 13.5247 13.5973 13.5973 13.6028 13.6028 14.1167 14.1167 14.1359 14.1359 15.2978 15.2978 15.3433 15.3433 15.4262 15.4262 16.2206 16.2206 16.2551 16.2551 16.5754 16.5754 16.5893 16.5893 17.2721 17.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 2362 PWs) bands (ev): -63.7916 -63.7916 -63.1171 -63.1171 -63.1155 -63.1155 -33.3911 -33.3911 -32.7550 -32.7550 -32.7357 -32.7357 -32.1451 -32.1451 -32.0821 -32.0821 -31.4717 -31.4717 -31.4712 -31.4712 -31.4616 -31.4616 -31.4305 -31.4305 9.2940 9.2940 10.1948 10.1948 12.5812 12.5812 12.5980 12.5980 13.6204 13.6204 13.6227 13.6227 13.6365 13.6365 14.2887 14.2887 14.3156 14.3156 15.1093 15.1093 15.1707 15.1707 15.2179 15.2179 16.2196 16.2196 16.2531 16.2531 16.4649 16.4649 16.4900 16.4900 16.8666 16.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0510 ( 2370 PWs) bands (ev): -63.7953 -63.7953 -63.1221 -63.1221 -63.1067 -63.1067 -33.3973 -33.3973 -32.7695 -32.7695 -32.6840 -32.6840 -32.1338 -32.1338 -32.1250 -32.1250 -31.5032 -31.5032 -31.5020 -31.5020 -31.4148 -31.4148 -31.4094 -31.4094 6.7360 6.7360 12.4766 12.4766 12.4798 12.4798 12.7238 12.7238 13.0916 13.0916 13.0982 13.0982 13.7999 13.7999 13.8365 13.8365 13.8518 13.8518 16.0172 16.0172 16.0906 16.0906 16.1139 16.1139 16.2567 16.2567 16.2774 16.2774 16.8352 16.8352 16.8410 16.8410 20.3894 20.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2373 PWs) bands (ev): -63.7951 -63.7951 -63.1221 -63.1221 -63.1070 -63.1070 -33.3970 -33.3970 -32.7702 -32.7702 -32.6855 -32.6855 -32.1313 -32.1313 -32.1259 -32.1259 -31.5049 -31.5049 -31.4971 -31.4971 -31.4186 -31.4186 -31.4089 -31.4089 6.8097 6.8097 12.1946 12.1946 12.6822 12.6822 13.0031 13.0031 13.0104 13.0104 13.0400 13.0400 13.6561 13.6561 13.9054 13.9054 13.9209 13.9209 16.0124 16.0124 16.0246 16.0246 16.0753 16.0753 16.1571 16.1571 16.3153 16.3153 16.8343 16.8343 16.8367 16.8367 20.6496 20.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2367 PWs) bands (ev): -63.7939 -63.7939 -63.1216 -63.1216 -63.1087 -63.1087 -33.3950 -33.3950 -32.7715 -32.7715 -32.6967 -32.6967 -32.1339 -32.1339 -32.1134 -32.1134 -31.4986 -31.4986 -31.4840 -31.4840 -31.4345 -31.4345 -31.4133 -31.4133 7.3136 7.3136 11.9378 11.9378 12.7377 12.7377 12.8227 12.8227 13.2941 13.2941 13.3944 13.3944 13.4488 13.4488 13.8882 13.8882 13.9915 13.9915 15.6718 15.6718 15.7175 15.7175 15.8786 15.8786 16.0816 16.0816 16.3150 16.3150 16.7792 16.7792 16.7940 16.7940 19.0835 19.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0505 0.0505 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 ( 2379 PWs) bands (ev): -63.7924 -63.7924 -63.1202 -63.1202 -63.1117 -63.1117 -33.3923 -33.3923 -32.7682 -32.7682 -32.7158 -32.7158 -32.1375 -32.1375 -32.0964 -32.0964 -31.4881 -31.4881 -31.4697 -31.4697 -31.4536 -31.4536 -31.4214 -31.4214 8.1873 8.1873 11.4823 11.4823 12.4599 12.4599 12.7695 12.7695 13.3204 13.3204 13.5344 13.5344 13.7204 13.7204 13.9451 13.9451 14.2173 14.2173 15.2743 15.2743 15.3268 15.3268 15.7027 15.7027 16.0790 16.0790 16.2802 16.2802 16.6190 16.6190 16.6658 16.6658 17.5938 17.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.6634 ( 2368 PWs) bands (ev): -63.7914 -63.7914 -63.1178 -63.1178 -63.1151 -63.1151 -33.3907 -33.3907 -32.7584 -32.7584 -32.7353 -32.7353 -32.1396 -32.1396 -32.0856 -32.0856 -31.4785 -31.4785 -31.4724 -31.4724 -31.4546 -31.4546 -31.4290 -31.4290 9.2253 9.2253 10.5170 10.5170 12.3840 12.3840 12.7361 12.7361 13.4138 13.4138 13.5996 13.5996 13.7169 13.7169 14.3150 14.3150 14.4210 14.4210 15.0428 15.0428 15.1020 15.1020 15.3786 15.3786 16.1399 16.1399 16.2176 16.2176 16.5073 16.5073 16.5226 16.5226 16.9057 16.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.5103 ( 2383 PWs) bands (ev): -63.7917 -63.7917 -63.1186 -63.1186 -63.1142 -63.1142 -33.3910 -33.3910 -32.7608 -32.7608 -32.7306 -32.7306 -32.1391 -32.1391 -32.0880 -32.0880 -31.4810 -31.4810 -31.4689 -31.4689 -31.4572 -31.4572 -31.4271 -31.4271 8.8936 8.8936 10.8683 10.8683 12.4844 12.4844 12.5906 12.5906 13.3666 13.3666 13.6050 13.6050 13.7057 13.7057 14.2597 14.2597 14.3634 14.3634 15.0753 15.0753 15.1908 15.1908 15.3961 15.3961 16.1104 16.1104 16.2139 16.2139 16.5365 16.5365 16.6374 16.6374 17.0523 17.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.3572 ( 2373 PWs) bands (ev): -63.7929 -63.7929 -63.1207 -63.1207 -63.1108 -63.1108 -33.3932 -33.3932 -32.7689 -32.7689 -32.7098 -32.7098 -32.1368 -32.1368 -32.1016 -32.1016 -31.4903 -31.4903 -31.4753 -31.4753 -31.4473 -31.4473 -31.4190 -31.4190 7.8605 7.8605 11.8207 11.8207 12.4233 12.4233 12.7557 12.7557 13.2720 13.2720 13.5534 13.5534 13.6368 13.6368 13.8617 13.8617 14.1015 14.1015 15.3257 15.3257 15.5551 15.5551 15.6911 15.6911 16.1031 16.1031 16.2555 16.2555 16.6397 16.6397 16.8016 16.8016 18.0961 18.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2383 PWs) bands (ev): -63.7944 -63.7944 -63.1218 -63.1218 -63.1081 -63.1081 -33.3958 -33.3958 -32.7705 -32.7705 -32.6925 -32.6925 -32.1346 -32.1346 -32.1168 -32.1168 -31.4993 -31.4993 -31.4912 -31.4912 -31.4273 -31.4273 -31.4123 -31.4123 7.1000 7.1000 12.2807 12.2807 12.3657 12.3657 12.9415 12.9415 13.1125 13.1125 13.4121 13.4121 13.6094 13.6094 13.7498 13.7498 13.9548 13.9548 15.7551 15.7551 15.8757 15.8757 15.9227 15.9227 16.1764 16.1764 16.2759 16.2759 16.7688 16.7688 16.8574 16.8574 19.7577 19.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0617 0.0617 0.0021 0.0021 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 ( 2370 PWs) bands (ev): -63.7938 -63.7938 -63.1213 -63.1213 -63.1091 -63.1091 -33.3948 -33.3948 -32.7696 -32.7696 -32.6992 -32.6992 -32.1386 -32.1386 -32.1079 -32.1079 -31.4919 -31.4919 -31.4888 -31.4888 -31.4342 -31.4342 -31.4161 -31.4161 7.3841 7.3841 12.2230 12.2230 12.4693 12.4693 12.4776 12.4776 13.4482 13.4482 13.4577 13.4577 13.5709 13.5709 13.8645 13.8645 13.8743 13.8743 15.6554 15.6554 15.7274 15.7274 15.7356 15.7356 16.2313 16.2313 16.2617 16.2617 16.7539 16.7539 16.7566 16.7566 18.5567 18.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 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 ( 2367 PWs) bands (ev): -63.7939 -63.7939 -63.1216 -63.1216 -63.1087 -63.1087 -33.3950 -33.3950 -32.7715 -32.7715 -32.6967 -32.6967 -32.1339 -32.1339 -32.1134 -32.1134 -31.4986 -31.4986 -31.4840 -31.4840 -31.4345 -31.4345 -31.4133 -31.4133 7.3136 7.3136 11.9378 11.9378 12.7377 12.7377 12.8227 12.8227 13.2941 13.2941 13.3944 13.3944 13.4488 13.4488 13.8882 13.8882 13.9915 13.9915 15.6718 15.6718 15.7175 15.7175 15.8786 15.8786 16.0816 16.0816 16.3150 16.3150 16.7792 16.7792 16.7940 16.7940 19.0835 19.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0505 0.0505 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 ( 2413 PWs) bands (ev): -63.7932 -63.7932 -63.1217 -63.1217 -63.1097 -63.1097 -33.3936 -33.3936 -32.7749 -32.7749 -32.7021 -32.7021 -32.1297 -32.1297 -32.1108 -32.1108 -31.4987 -31.4987 -31.4718 -31.4718 -31.4464 -31.4464 -31.4139 -31.4139 7.6603 7.6603 11.5694 11.5694 13.0734 13.0734 13.1024 13.1024 13.1920 13.1920 13.3248 13.3248 13.3309 13.3309 14.1053 14.1053 14.1151 14.1151 15.5443 15.5443 15.5835 15.5835 15.7720 15.7720 15.8812 15.8812 16.3553 16.3553 16.7031 16.7031 16.8175 16.8175 18.9753 18.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.0421 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2376 PWs) bands (ev): -63.7919 -63.7919 -63.1209 -63.1209 -63.1116 -63.1116 -33.3914 -33.3914 -32.7751 -32.7751 -32.7151 -32.7151 -32.1294 -32.1294 -32.1000 -32.1000 -31.4932 -31.4932 -31.4635 -31.4635 -31.4567 -31.4567 -31.4189 -31.4189 8.3734 8.3734 11.3020 11.3020 12.6282 12.6282 13.0905 13.0905 13.2134 13.2134 13.5391 13.5391 13.6890 13.6890 14.1035 14.1035 14.3441 14.3441 15.2077 15.2077 15.3010 15.3010 15.7089 15.7089 15.8842 15.8842 16.3148 16.3148 16.5937 16.5937 16.7299 16.7299 17.8066 17.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0341 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2366 PWs) bands (ev): -63.7909 -63.7909 -63.1191 -63.1191 -63.1143 -63.1143 -33.3897 -33.3897 -32.7680 -32.7680 -32.7324 -32.7324 -32.1287 -32.1287 -32.0918 -32.0918 -31.4866 -31.4866 -31.4759 -31.4759 -31.4453 -31.4453 -31.4261 -31.4261 9.2858 9.2858 10.9748 10.9748 12.0864 12.0864 13.0193 13.0193 13.1583 13.1583 13.6023 13.6023 13.9661 13.9661 14.1481 14.1481 14.5898 14.5898 14.9457 14.9457 15.1030 15.1030 15.7273 15.7273 15.8473 15.8473 16.1610 16.1610 16.4743 16.4743 16.6131 16.6131 16.9965 16.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 2369 PWs) bands (ev): -63.7908 -63.7908 -63.1172 -63.1172 -63.1163 -63.1163 -33.3895 -33.3895 -32.7590 -32.7590 -32.7423 -32.7423 -32.1284 -32.1284 -32.0910 -32.0910 -31.4846 -31.4846 -31.4764 -31.4764 -31.4449 -31.4449 -31.4286 -31.4286 9.5156 9.5156 10.9447 10.9447 11.9458 11.9458 12.8953 12.8953 12.9959 12.9959 13.5782 13.5782 14.0088 14.0088 14.3991 14.3991 14.6000 14.6000 14.8943 14.8943 15.0344 15.0344 15.4007 15.4007 15.9040 15.9040 16.0526 16.0526 16.7050 16.7050 16.7145 16.7145 16.8893 16.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 2385 PWs) bands (ev): -63.7917 -63.7917 -63.1194 -63.1194 -63.1134 -63.1134 -33.3910 -33.3910 -32.7651 -32.7651 -32.7271 -32.7271 -32.1314 -32.1314 -32.0957 -32.0957 -31.4868 -31.4868 -31.4650 -31.4650 -31.4581 -31.4581 -31.4235 -31.4235 8.6615 8.6615 11.4917 11.4917 12.3465 12.3465 12.5904 12.5904 13.0682 13.0682 13.5910 13.5910 13.8826 13.8826 14.2176 14.2176 14.2799 14.2799 15.0241 15.0241 15.2331 15.2331 15.5642 15.5642 15.9088 15.9088 16.1859 16.1859 16.6479 16.6479 16.8128 16.8128 17.7201 17.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 2373 PWs) bands (ev): -63.7929 -63.7929 -63.1207 -63.1207 -63.1108 -63.1108 -33.3932 -33.3932 -32.7689 -32.7689 -32.7098 -32.7098 -32.1368 -32.1368 -32.1016 -32.1016 -31.4903 -31.4903 -31.4753 -31.4753 -31.4473 -31.4473 -31.4190 -31.4190 7.8605 7.8605 11.8207 11.8207 12.4233 12.4233 12.7557 12.7557 13.2720 13.2720 13.5534 13.5534 13.6368 13.6368 13.8617 13.8617 14.1015 14.1015 15.3257 15.3257 15.5551 15.5551 15.6911 15.6911 16.1031 16.1031 16.2555 16.2555 16.6397 16.6397 16.8016 16.8016 18.0961 18.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2388 PWs) bands (ev): -63.7923 -63.7923 -63.1196 -63.1196 -63.1126 -63.1126 -33.3922 -33.3922 -32.7637 -32.7637 -32.7206 -32.7206 -32.1432 -32.1432 -32.0899 -32.0899 -31.4783 -31.4783 -31.4761 -31.4761 -31.4539 -31.4539 -31.4252 -31.4252 8.3795 8.3795 11.1815 11.1815 12.5382 12.5382 12.5520 12.5520 13.5247 13.5247 13.5973 13.5973 13.6028 13.6028 14.1167 14.1167 14.1359 14.1359 15.2978 15.2978 15.3433 15.3433 15.4262 15.4262 16.2206 16.2206 16.2551 16.2551 16.5754 16.5754 16.5893 16.5893 17.2721 17.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 2379 PWs) bands (ev): -63.7924 -63.7924 -63.1202 -63.1202 -63.1117 -63.1117 -33.3923 -33.3923 -32.7682 -32.7682 -32.7158 -32.7158 -32.1375 -32.1375 -32.0964 -32.0964 -31.4881 -31.4881 -31.4697 -31.4697 -31.4536 -31.4536 -31.4214 -31.4214 8.1873 8.1873 11.4823 11.4823 12.4599 12.4599 12.7695 12.7695 13.3204 13.3204 13.5344 13.5344 13.7204 13.7204 13.9451 13.9451 14.2173 14.2173 15.2743 15.2743 15.3268 15.3268 15.7027 15.7027 16.0790 16.0790 16.2802 16.2802 16.6190 16.6190 16.6658 16.6658 17.5938 17.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2376 PWs) bands (ev): -63.7919 -63.7919 -63.1209 -63.1209 -63.1116 -63.1116 -33.3914 -33.3914 -32.7751 -32.7751 -32.7151 -32.7151 -32.1294 -32.1294 -32.1000 -32.1000 -31.4932 -31.4932 -31.4635 -31.4635 -31.4567 -31.4567 -31.4189 -31.4189 8.3734 8.3734 11.3020 11.3020 12.6282 12.6282 13.0905 13.0905 13.2134 13.2134 13.5391 13.5391 13.6890 13.6890 14.1035 14.1035 14.3441 14.3441 15.2077 15.2077 15.3010 15.3010 15.7089 15.7089 15.8842 15.8842 16.3148 16.3148 16.5937 16.5937 16.7299 16.7299 17.8066 17.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0341 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2377 PWs) bands (ev): -63.7910 -63.7910 -63.1211 -63.1211 -63.1122 -63.1122 -33.3900 -33.3900 -32.7801 -32.7801 -32.7193 -32.7193 -32.1274 -32.1274 -32.0947 -32.0947 -31.4930 -31.4930 -31.4738 -31.4738 -31.4456 -31.4456 -31.4203 -31.4203 8.8943 8.8943 11.0268 11.0268 12.5083 12.5083 12.9060 12.9060 13.6379 13.6379 13.6408 13.6408 13.6700 13.6700 14.4555 14.4555 14.4602 14.4602 15.2146 15.2146 15.2506 15.2506 15.2963 15.2963 15.9518 15.9518 16.2837 16.2837 16.4588 16.4588 16.8009 16.8009 17.4946 17.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 2374 PWs) bands (ev): -63.7904 -63.7904 -63.1204 -63.1204 -63.1136 -63.1136 -33.3888 -33.3888 -32.7782 -32.7782 -32.7284 -32.7284 -32.1251 -32.1251 -32.0909 -32.0909 -31.4909 -31.4909 -31.4812 -31.4812 -31.4366 -31.4366 -31.4249 -31.4249 9.5630 9.5630 10.9136 10.9136 12.1820 12.1820 12.6014 12.6014 13.6790 13.6790 13.7947 13.7947 13.8257 13.8257 14.4171 14.4171 14.4713 14.4713 15.1989 15.1989 15.2153 15.2153 15.3769 15.3769 15.9916 15.9916 16.1745 16.1745 16.3055 16.3055 16.6957 16.6957 16.9144 16.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.6124 ( 2364 PWs) bands (ev): -63.7903 -63.7903 -63.1187 -63.1187 -63.1154 -63.1154 -33.3886 -33.3886 -32.7685 -32.7685 -32.7391 -32.7391 -32.1224 -32.1224 -32.0923 -32.0923 -31.4894 -31.4894 -31.4805 -31.4805 -31.4345 -31.4345 -31.4299 -31.4299 9.8533 9.8533 11.1899 11.1899 11.5834 11.5834 12.6444 12.6444 13.3921 13.3921 13.6111 13.6111 14.0296 14.0296 14.4324 14.4324 14.5469 14.5469 15.0109 15.0109 15.0942 15.0942 15.5943 15.5943 15.7594 15.7594 15.9532 15.9532 16.5209 16.5209 16.7215 16.7215 16.8575 16.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 2369 PWs) bands (ev): -63.7908 -63.7908 -63.1172 -63.1172 -63.1163 -63.1163 -33.3895 -33.3895 -32.7590 -32.7590 -32.7423 -32.7423 -32.1284 -32.1284 -32.0910 -32.0910 -31.4846 -31.4846 -31.4764 -31.4764 -31.4449 -31.4449 -31.4286 -31.4286 9.5156 9.5156 10.9447 10.9447 11.9458 11.9458 12.8953 12.8953 12.9959 12.9959 13.5782 13.5782 14.0088 14.0088 14.3991 14.3991 14.6000 14.6000 14.8943 14.8943 15.0344 15.0344 15.4007 15.4007 15.9040 15.9040 16.0526 16.0526 16.7050 16.7050 16.7145 16.7145 16.8893 16.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 2383 PWs) bands (ev): -63.7917 -63.7917 -63.1186 -63.1186 -63.1142 -63.1142 -33.3910 -33.3910 -32.7608 -32.7608 -32.7306 -32.7306 -32.1391 -32.1391 -32.0880 -32.0880 -31.4810 -31.4810 -31.4689 -31.4689 -31.4572 -31.4572 -31.4271 -31.4271 8.8936 8.8936 10.8683 10.8683 12.4844 12.4844 12.5906 12.5906 13.3666 13.3666 13.6050 13.6050 13.7057 13.7057 14.2597 14.2597 14.3634 14.3634 15.0753 15.0753 15.1908 15.1908 15.3961 15.3961 16.1104 16.1104 16.2139 16.2139 16.5365 16.5365 16.6374 16.6374 17.0523 17.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2041 ( 2362 PWs) bands (ev): -63.7916 -63.7916 -63.1171 -63.1171 -63.1155 -63.1155 -33.3911 -33.3911 -32.7550 -32.7550 -32.7357 -32.7357 -32.1451 -32.1451 -32.0821 -32.0821 -31.4717 -31.4717 -31.4712 -31.4712 -31.4616 -31.4616 -31.4305 -31.4305 9.2940 9.2940 10.1948 10.1948 12.5812 12.5812 12.5980 12.5980 13.6204 13.6204 13.6227 13.6227 13.6365 13.6365 14.2887 14.2887 14.3156 14.3156 15.1093 15.1093 15.1707 15.1707 15.2179 15.2179 16.2196 16.2196 16.2531 16.2531 16.4649 16.4649 16.4900 16.4900 16.8666 16.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3572 ( 2368 PWs) bands (ev): -63.7914 -63.7914 -63.1178 -63.1178 -63.1151 -63.1151 -33.3907 -33.3907 -32.7584 -32.7584 -32.7353 -32.7353 -32.1396 -32.1396 -32.0856 -32.0856 -31.4785 -31.4785 -31.4724 -31.4724 -31.4546 -31.4546 -31.4290 -31.4290 9.2253 9.2253 10.5170 10.5170 12.3840 12.3840 12.7361 12.7361 13.4138 13.4138 13.5996 13.5996 13.7169 13.7169 14.3150 14.3150 14.4210 14.4210 15.0428 15.0428 15.1020 15.1020 15.3786 15.3786 16.1399 16.1399 16.2176 16.2176 16.5073 16.5073 16.5226 16.5226 16.9057 16.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.5103 ( 2366 PWs) bands (ev): -63.7909 -63.7909 -63.1191 -63.1191 -63.1143 -63.1143 -33.3897 -33.3897 -32.7680 -32.7680 -32.7324 -32.7324 -32.1287 -32.1287 -32.0918 -32.0918 -31.4866 -31.4866 -31.4759 -31.4759 -31.4453 -31.4453 -31.4261 -31.4261 9.2858 9.2858 10.9748 10.9748 12.0864 12.0864 13.0193 13.0193 13.1583 13.1583 13.6023 13.6023 13.9661 13.9661 14.1481 14.1481 14.5898 14.5898 14.9457 14.9457 15.1030 15.1030 15.7273 15.7273 15.8473 15.8473 16.1610 16.1610 16.4743 16.4743 16.6131 16.6131 16.9965 16.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 2374 PWs) bands (ev): -63.7904 -63.7904 -63.1204 -63.1204 -63.1136 -63.1136 -33.3888 -33.3888 -32.7782 -32.7782 -32.7284 -32.7284 -32.1251 -32.1251 -32.0909 -32.0909 -31.4909 -31.4909 -31.4812 -31.4812 -31.4366 -31.4366 -31.4249 -31.4249 9.5630 9.5630 10.9136 10.9136 12.1820 12.1820 12.6014 12.6014 13.6790 13.6790 13.7947 13.7947 13.8257 13.8257 14.4171 14.4171 14.4713 14.4713 15.1989 15.1989 15.2153 15.2153 15.3769 15.3769 15.9916 15.9916 16.1745 16.1745 16.3055 16.3055 16.6957 16.6957 16.9144 16.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 2346 PWs) bands (ev): -63.7901 -63.7901 -63.1208 -63.1208 -63.1133 -63.1133 -33.3884 -33.3884 -32.7824 -32.7824 -32.7266 -32.7266 -32.1263 -32.1263 -32.0878 -32.0878 -31.4917 -31.4917 -31.4842 -31.4842 -31.4319 -31.4319 -31.4258 -31.4258 9.7773 9.7773 10.7472 10.7472 12.2712 12.2712 12.3943 12.3943 13.7613 13.7613 13.7711 13.7711 14.1566 14.1566 14.5522 14.5522 14.5534 14.5534 14.7431 14.7431 15.4741 15.4741 15.4986 15.4986 16.1734 16.1734 16.1810 16.1810 16.1906 16.1906 16.6698 16.6698 16.6717 16.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.1531 ( 2367 PWs) bands (ev): -63.7939 -63.7939 -63.1216 -63.1216 -63.1087 -63.1087 -33.3950 -33.3950 -32.7715 -32.7715 -32.6967 -32.6967 -32.1339 -32.1339 -32.1134 -32.1134 -31.4986 -31.4986 -31.4840 -31.4840 -31.4345 -31.4345 -31.4133 -31.4133 7.3136 7.3136 11.9378 11.9378 12.7377 12.7377 12.8227 12.8227 13.2941 13.2941 13.3944 13.3944 13.4488 13.4488 13.8882 13.8882 13.9915 13.9915 15.6718 15.6718 15.7175 15.7175 15.8786 15.8786 16.0816 16.0816 16.3150 16.3150 16.7792 16.7792 16.7940 16.7940 19.0835 19.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0505 0.0505 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 ( 2383 PWs) bands (ev): -63.7944 -63.7944 -63.1218 -63.1218 -63.1081 -63.1081 -33.3958 -33.3958 -32.7705 -32.7705 -32.6925 -32.6925 -32.1346 -32.1346 -32.1168 -32.1168 -31.4993 -31.4993 -31.4912 -31.4912 -31.4273 -31.4273 -31.4123 -31.4123 7.1000 7.1000 12.2807 12.2807 12.3657 12.3657 12.9415 12.9415 13.1125 13.1125 13.4121 13.4121 13.6094 13.6094 13.7498 13.7498 13.9548 13.9548 15.7551 15.7551 15.8757 15.8757 15.9227 15.9227 16.1764 16.1764 16.2759 16.2759 16.7688 16.7688 16.8574 16.8574 19.7577 19.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0617 0.0617 0.0021 0.0021 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 ( 2375 PWs) bands (ev): -63.7927 -63.7927 -63.1209 -63.1209 -63.1107 -63.1107 -33.3928 -33.3928 -32.7718 -32.7718 -32.7095 -32.7095 -32.1324 -32.1324 -32.1042 -32.1042 -31.4936 -31.4936 -31.4694 -31.4694 -31.4512 -31.4512 -31.4175 -31.4175 7.9263 7.9263 11.6346 11.6346 12.7133 12.7133 12.8913 12.8913 13.1165 13.1165 13.5364 13.5364 13.7094 13.7094 13.8363 13.8363 14.1769 14.1769 15.2965 15.2965 15.4966 15.4966 15.8052 15.8052 15.9328 15.9328 16.2982 16.2982 16.6637 16.6637 16.7937 16.7937 18.5494 18.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9212 0.9212 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 2379 PWs) bands (ev): -63.7914 -63.7914 -63.1194 -63.1194 -63.1136 -63.1136 -33.3906 -33.3906 -32.7665 -32.7665 -32.7281 -32.7281 -32.1314 -32.1314 -32.0938 -32.0938 -31.4867 -31.4867 -31.4690 -31.4690 -31.4536 -31.4536 -31.4242 -31.4242 8.8348 8.8348 11.2325 11.2325 12.2858 12.2858 12.8148 12.8148 13.1383 13.1383 13.6999 13.6999 13.7944 13.7944 14.0740 14.0740 14.4918 14.4918 15.0024 15.0024 15.1654 15.1654 15.6321 15.6321 15.9075 15.9075 16.2220 16.2220 16.5657 16.5657 16.7289 16.7289 17.2933 17.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 2378 PWs) bands (ev): -63.7909 -63.7909 -63.1171 -63.1171 -63.1163 -63.1163 -33.3897 -33.3897 -32.7586 -32.7586 -32.7415 -32.7415 -32.1311 -32.1311 -32.0892 -32.0892 -31.4826 -31.4826 -31.4769 -31.4769 -31.4459 -31.4459 -31.4291 -31.4291 9.5574 9.5574 10.6665 10.6665 12.1004 12.1004 12.8803 12.8803 13.1197 13.1197 13.6970 13.6970 13.7917 13.7917 14.3639 14.3639 14.6347 14.6347 14.9124 14.9124 15.0085 15.0085 15.4344 15.4344 16.0277 16.0277 16.0916 16.0916 16.5423 16.5423 16.5966 16.5966 16.8958 16.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.2041 ( 2379 PWs) bands (ev): -63.7924 -63.7924 -63.1202 -63.1202 -63.1117 -63.1117 -33.3923 -33.3923 -32.7682 -32.7682 -32.7158 -32.7158 -32.1375 -32.1375 -32.0964 -32.0964 -31.4881 -31.4881 -31.4697 -31.4697 -31.4536 -31.4536 -31.4214 -31.4214 8.1873 8.1873 11.4823 11.4823 12.4599 12.4599 12.7695 12.7695 13.3204 13.3204 13.5344 13.5344 13.7204 13.7204 13.9451 13.9451 14.2173 14.2173 15.2743 15.2743 15.3268 15.3268 15.7027 15.7027 16.0790 16.0790 16.2802 16.2802 16.6190 16.6190 16.6658 16.6658 17.5938 17.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.0510 ( 2373 PWs) bands (ev): -63.7929 -63.7929 -63.1207 -63.1207 -63.1108 -63.1108 -33.3932 -33.3932 -32.7689 -32.7689 -32.7098 -32.7098 -32.1368 -32.1368 -32.1016 -32.1016 -31.4903 -31.4903 -31.4753 -31.4753 -31.4473 -31.4473 -31.4190 -31.4190 7.8605 7.8605 11.8207 11.8207 12.4233 12.4233 12.7557 12.7557 13.2720 13.2720 13.5534 13.5534 13.6368 13.6368 13.8617 13.8617 14.1015 14.1015 15.3257 15.3257 15.5551 15.5551 15.6911 15.6911 16.1031 16.1031 16.2555 16.2555 16.6397 16.6397 16.8016 16.8016 18.0961 18.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2375 PWs) bands (ev): -63.7927 -63.7927 -63.1209 -63.1209 -63.1107 -63.1107 -33.3928 -33.3928 -32.7718 -32.7718 -32.7095 -32.7095 -32.1324 -32.1324 -32.1042 -32.1042 -31.4936 -31.4936 -31.4694 -31.4694 -31.4512 -31.4512 -31.4175 -31.4175 7.9263 7.9263 11.6346 11.6346 12.7133 12.7133 12.8913 12.8913 13.1165 13.1165 13.5364 13.5364 13.7094 13.7094 13.8363 13.8363 14.1769 14.1769 15.2965 15.2965 15.4966 15.4966 15.8052 15.8052 15.9328 15.9328 16.2982 16.2982 16.6637 16.6637 16.7937 16.7937 18.5494 18.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9212 0.9212 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 2376 PWs) bands (ev): -63.7919 -63.7919 -63.1209 -63.1209 -63.1116 -63.1116 -33.3914 -33.3914 -32.7751 -32.7751 -32.7151 -32.7151 -32.1294 -32.1294 -32.1000 -32.1000 -31.4932 -31.4932 -31.4635 -31.4635 -31.4567 -31.4567 -31.4189 -31.4189 8.3734 8.3734 11.3020 11.3020 12.6282 12.6282 13.0905 13.0905 13.2134 13.2134 13.5391 13.5391 13.6890 13.6890 14.1035 14.1035 14.3441 14.3441 15.2077 15.2077 15.3010 15.3010 15.7089 15.7089 15.8842 15.8842 16.3148 16.3148 16.5937 16.5937 16.7299 16.7299 17.8066 17.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0341 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2372 PWs) bands (ev): -63.7909 -63.7909 -63.1201 -63.1201 -63.1133 -63.1133 -33.3897 -33.3897 -32.7740 -32.7740 -32.7267 -32.7267 -32.1258 -32.1258 -32.0948 -32.0948 -31.4900 -31.4900 -31.4750 -31.4750 -31.4451 -31.4451 -31.4231 -31.4231 9.0991 9.0991 11.1139 11.1139 12.2910 12.2910 12.8318 12.8318 13.3762 13.3762 13.7548 13.7548 13.7616 13.7616 14.1851 14.1851 14.5616 14.5616 15.0414 15.0414 15.1356 15.1356 15.6167 15.6167 15.8539 15.8539 16.2568 16.2568 16.4246 16.4246 16.7797 16.7797 17.2883 17.2883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2464 0.2464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 2368 PWs) bands (ev): -63.7904 -63.7904 -63.1184 -63.1184 -63.1156 -63.1156 -33.3887 -33.3887 -32.7664 -32.7664 -32.7402 -32.7402 -32.1218 -32.1218 -32.0937 -32.0937 -31.4887 -31.4887 -31.4797 -31.4797 -31.4373 -31.4373 -31.4286 -31.4286 9.7613 9.7613 11.1104 11.1104 11.7885 11.7885 12.6488 12.6488 13.3193 13.3193 13.7202 13.7202 13.9574 13.9574 14.2102 14.2102 14.6583 14.6583 14.9391 14.9391 15.1004 15.1004 15.6389 15.6389 15.8104 15.8104 16.0870 16.0870 16.4152 16.4152 16.6224 16.6224 16.9653 16.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 2367 PWs) bands (ev): -63.7906 -63.7906 -63.1177 -63.1177 -63.1160 -63.1160 -33.3891 -33.3891 -32.7619 -32.7619 -32.7422 -32.7422 -32.1234 -32.1234 -32.0940 -32.0940 -31.4871 -31.4871 -31.4776 -31.4776 -31.4417 -31.4417 -31.4279 -31.4279 9.5740 9.5740 11.2501 11.2501 11.7459 11.7459 12.7528 12.7528 13.1014 13.1014 13.6824 13.6824 14.0815 14.0815 14.1100 14.1100 14.8636 14.8636 14.8681 14.8681 14.9295 14.9295 15.4957 15.4957 15.8203 15.8203 16.1085 16.1085 16.5494 16.5494 16.8741 16.8741 16.9221 16.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7944 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 2379 PWs) bands (ev): -63.7914 -63.7914 -63.1194 -63.1194 -63.1136 -63.1136 -33.3906 -33.3906 -32.7665 -32.7665 -32.7281 -32.7281 -32.1314 -32.1314 -32.0938 -32.0938 -31.4867 -31.4867 -31.4690 -31.4690 -31.4536 -31.4536 -31.4242 -31.4242 8.8348 8.8348 11.2325 11.2325 12.2858 12.2858 12.8148 12.8148 13.1383 13.1383 13.6999 13.6999 13.7944 13.7944 14.0740 14.0740 14.4918 14.4918 15.0024 15.0024 15.1654 15.1654 15.6321 15.6321 15.9075 15.9075 16.2220 16.2220 16.5657 16.5657 16.7289 16.7289 17.2933 17.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 2368 PWs) bands (ev): -63.7914 -63.7914 -63.1178 -63.1178 -63.1151 -63.1151 -33.3907 -33.3907 -32.7584 -32.7584 -32.7353 -32.7353 -32.1396 -32.1396 -32.0856 -32.0856 -31.4785 -31.4785 -31.4724 -31.4724 -31.4546 -31.4546 -31.4290 -31.4290 9.2253 9.2253 10.5170 10.5170 12.3840 12.3840 12.7361 12.7361 13.4138 13.4138 13.5996 13.5996 13.7169 13.7169 14.3150 14.3150 14.4210 14.4210 15.0428 15.0428 15.1020 15.1020 15.3786 15.3786 16.1399 16.1399 16.2176 16.2176 16.5073 16.5073 16.5226 16.5226 16.9057 16.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 2383 PWs) bands (ev): -63.7917 -63.7917 -63.1186 -63.1186 -63.1142 -63.1142 -33.3910 -33.3910 -32.7608 -32.7608 -32.7306 -32.7306 -32.1391 -32.1391 -32.0880 -32.0880 -31.4810 -31.4810 -31.4689 -31.4689 -31.4572 -31.4572 -31.4271 -31.4271 8.8936 8.8936 10.8683 10.8683 12.4844 12.4844 12.5906 12.5906 13.3666 13.3666 13.6050 13.6050 13.7057 13.7057 14.2597 14.2597 14.3634 14.3634 15.0753 15.0753 15.1908 15.1908 15.3961 15.3961 16.1104 16.1104 16.2139 16.2139 16.5365 16.5365 16.6374 16.6374 17.0523 17.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2379 PWs) bands (ev): -63.7914 -63.7914 -63.1194 -63.1194 -63.1136 -63.1136 -33.3906 -33.3906 -32.7665 -32.7665 -32.7281 -32.7281 -32.1314 -32.1314 -32.0938 -32.0938 -31.4867 -31.4867 -31.4690 -31.4690 -31.4536 -31.4536 -31.4242 -31.4242 8.8348 8.8348 11.2325 11.2325 12.2858 12.2858 12.8148 12.8148 13.1383 13.1383 13.6999 13.6999 13.7944 13.7944 14.0740 14.0740 14.4918 14.4918 15.0024 15.0024 15.1654 15.1654 15.6321 15.6321 15.9075 15.9075 16.2220 16.2220 16.5657 16.5657 16.7289 16.7289 17.2933 17.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 2372 PWs) bands (ev): -63.7909 -63.7909 -63.1201 -63.1201 -63.1133 -63.1133 -33.3897 -33.3897 -32.7740 -32.7740 -32.7267 -32.7267 -32.1258 -32.1258 -32.0948 -32.0948 -31.4900 -31.4900 -31.4750 -31.4750 -31.4451 -31.4451 -31.4231 -31.4231 9.0991 9.0991 11.1139 11.1139 12.2910 12.2910 12.8318 12.8318 13.3762 13.3762 13.7548 13.7548 13.7616 13.7616 14.1851 14.1851 14.5616 14.5616 15.0414 15.0414 15.1356 15.1356 15.6167 15.6167 15.8539 15.8539 16.2568 16.2568 16.4246 16.4246 16.7797 16.7797 17.2883 17.2883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2464 0.2464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 2374 PWs) bands (ev): -63.7904 -63.7904 -63.1204 -63.1204 -63.1136 -63.1136 -33.3888 -33.3888 -32.7782 -32.7782 -32.7284 -32.7284 -32.1251 -32.1251 -32.0909 -32.0909 -31.4909 -31.4909 -31.4812 -31.4812 -31.4366 -31.4366 -31.4249 -31.4249 9.5630 9.5630 10.9136 10.9136 12.1820 12.1820 12.6014 12.6014 13.6790 13.6790 13.7947 13.7947 13.8257 13.8257 14.4171 14.4171 14.4713 14.4713 15.1989 15.1989 15.2153 15.2153 15.3769 15.3769 15.9916 15.9916 16.1745 16.1745 16.3055 16.3055 16.6957 16.6957 16.9144 16.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.3062 ( 2378 PWs) bands (ev): -63.7902 -63.7902 -63.1198 -63.1198 -63.1145 -63.1145 -33.3884 -33.3884 -32.7753 -32.7753 -32.7338 -32.7338 -32.1222 -32.1222 -32.0915 -32.0915 -31.4912 -31.4912 -31.4822 -31.4822 -31.4324 -31.4324 -31.4282 -31.4282 9.8584 9.8584 10.9653 10.9653 12.0488 12.0488 12.3779 12.3779 13.7486 13.7486 13.7798 13.7798 13.8244 13.8244 14.3825 14.3825 14.4349 14.4349 15.0472 15.0472 15.4044 15.4044 15.5044 15.5044 15.8650 15.8650 16.1860 16.1860 16.2070 16.2070 16.5567 16.5567 16.9296 16.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1265 0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 2368 PWs) bands (ev): -63.7904 -63.7904 -63.1184 -63.1184 -63.1156 -63.1156 -33.3887 -33.3887 -32.7664 -32.7664 -32.7402 -32.7402 -32.1218 -32.1218 -32.0937 -32.0937 -31.4887 -31.4887 -31.4797 -31.4797 -31.4373 -31.4373 -31.4286 -31.4286 9.7613 9.7613 11.1104 11.1104 11.7885 11.7885 12.6488 12.6488 13.3193 13.3193 13.7202 13.7202 13.9574 13.9574 14.2102 14.2102 14.6583 14.6583 14.9391 14.9391 15.1004 15.1004 15.6389 15.6389 15.8104 15.8104 16.0870 16.0870 16.4152 16.4152 16.6224 16.6224 16.9653 16.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 2378 PWs) bands (ev): -63.7909 -63.7909 -63.1171 -63.1171 -63.1163 -63.1163 -33.3897 -33.3897 -32.7586 -32.7586 -32.7415 -32.7415 -32.1311 -32.1311 -32.0892 -32.0892 -31.4826 -31.4826 -31.4769 -31.4769 -31.4459 -31.4459 -31.4291 -31.4291 9.5574 9.5574 10.6665 10.6665 12.1004 12.1004 12.8803 12.8803 13.1197 13.1197 13.6970 13.6970 13.7917 13.7917 14.3639 14.3639 14.6348 14.6348 14.9124 14.9124 15.0085 15.0085 15.4344 15.4344 16.0277 16.0277 16.0916 16.0916 16.5423 16.5423 16.5966 16.5966 16.8957 16.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 2366 PWs) bands (ev): -63.7909 -63.7909 -63.1191 -63.1191 -63.1143 -63.1143 -33.3897 -33.3897 -32.7680 -32.7680 -32.7324 -32.7324 -32.1287 -32.1287 -32.0918 -32.0918 -31.4866 -31.4866 -31.4759 -31.4759 -31.4453 -31.4453 -31.4261 -31.4261 9.2858 9.2858 10.9748 10.9748 12.0864 12.0864 13.0193 13.0193 13.1583 13.1583 13.6023 13.6023 13.9661 13.9661 14.1481 14.1481 14.5898 14.5898 14.9457 14.9457 15.1030 15.1030 15.7273 15.7273 15.8473 15.8473 16.1610 16.1610 16.4743 16.4743 16.6131 16.6131 16.9965 16.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 2379 PWs) bands (ev): -63.7914 -63.7914 -63.1194 -63.1194 -63.1136 -63.1136 -33.3906 -33.3906 -32.7665 -32.7665 -32.7281 -32.7281 -32.1314 -32.1314 -32.0938 -32.0938 -31.4867 -31.4867 -31.4690 -31.4690 -31.4536 -31.4536 -31.4242 -31.4242 8.8348 8.8348 11.2325 11.2325 12.2858 12.2858 12.8148 12.8148 13.1383 13.1383 13.6999 13.6999 13.7944 13.7944 14.0740 14.0740 14.4918 14.4918 15.0024 15.0024 15.1654 15.1654 15.6321 15.6321 15.9075 15.9075 16.2220 16.2220 16.5657 16.5657 16.7289 16.7289 17.2933 17.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 2385 PWs) bands (ev): -63.7917 -63.7917 -63.1194 -63.1194 -63.1134 -63.1134 -33.3910 -33.3910 -32.7651 -32.7651 -32.7271 -32.7271 -32.1314 -32.1314 -32.0957 -32.0957 -31.4868 -31.4868 -31.4650 -31.4650 -31.4581 -31.4581 -31.4235 -31.4235 8.6615 8.6615 11.4917 11.4917 12.3465 12.3465 12.5905 12.5905 13.0682 13.0682 13.5910 13.5910 13.8826 13.8826 14.2176 14.2176 14.2799 14.2799 15.0241 15.0241 15.2331 15.2331 15.5642 15.5642 15.9088 15.9088 16.1859 16.1859 16.6479 16.6479 16.8128 16.8128 17.7201 17.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 2368 PWs) bands (ev): -63.7904 -63.7904 -63.1184 -63.1184 -63.1156 -63.1156 -33.3887 -33.3887 -32.7664 -32.7664 -32.7402 -32.7402 -32.1218 -32.1218 -32.0937 -32.0937 -31.4887 -31.4887 -31.4797 -31.4797 -31.4373 -31.4373 -31.4286 -31.4286 9.7613 9.7613 11.1104 11.1104 11.7885 11.7885 12.6488 12.6488 13.3193 13.3193 13.7202 13.7202 13.9574 13.9574 14.2102 14.2102 14.6583 14.6583 14.9391 14.9391 15.1004 15.1004 15.6389 15.6389 15.8104 15.8104 16.0870 16.0870 16.4152 16.4152 16.6224 16.6224 16.9653 16.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 2352 PWs) bands (ev): -63.7901 -63.7901 -63.1170 -63.1170 -63.1170 -63.1170 -33.3883 -33.3883 -32.7638 -32.7638 -32.7455 -32.7455 -32.1167 -32.1167 -32.0966 -32.0966 -31.4906 -31.4906 -31.4801 -31.4801 -31.4319 -31.4319 -31.4319 -31.4319 9.9485 9.9485 11.5000 11.5000 11.5117 11.5117 12.3426 12.3426 13.4261 13.4261 13.8886 13.8886 13.9660 13.9660 13.9664 13.9664 14.7150 14.7150 14.7671 14.7671 15.3488 15.3488 15.6481 15.6481 15.8492 15.8492 16.1701 16.1701 16.3138 16.3138 16.3307 16.3307 17.0875 17.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3161 0.3161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 2369 PWs) bands (ev): -63.7908 -63.7908 -63.1172 -63.1172 -63.1163 -63.1163 -33.3895 -33.3895 -32.7590 -32.7590 -32.7423 -32.7423 -32.1284 -32.1284 -32.0910 -32.0910 -31.4846 -31.4846 -31.4764 -31.4764 -31.4449 -31.4449 -31.4286 -31.4286 9.5156 9.5156 10.9447 10.9447 11.9458 11.9458 12.8953 12.8953 12.9959 12.9959 13.5782 13.5782 14.0088 14.0088 14.3991 14.3991 14.6000 14.6000 14.8943 14.8943 15.0344 15.0344 15.4007 15.4007 15.9040 15.9040 16.0526 16.0526 16.7050 16.7050 16.7145 16.7145 16.8893 16.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 2378 PWs) bands (ev): -63.7909 -63.7909 -63.1171 -63.1171 -63.1163 -63.1163 -33.3897 -33.3897 -32.7586 -32.7586 -32.7415 -32.7415 -32.1311 -32.1311 -32.0892 -32.0892 -31.4826 -31.4826 -31.4769 -31.4769 -31.4459 -31.4459 -31.4291 -31.4291 9.5574 9.5574 10.6665 10.6665 12.1004 12.1004 12.8803 12.8803 13.1197 13.1197 13.6970 13.6970 13.7917 13.7917 14.3639 14.3639 14.6348 14.6348 14.9124 14.9124 15.0085 15.0085 15.4344 15.4344 16.0277 16.0277 16.0916 16.0916 16.5423 16.5423 16.5966 16.5966 16.8957 16.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.5103 ( 2367 PWs) bands (ev): -63.7906 -63.7906 -63.1177 -63.1177 -63.1160 -63.1160 -33.3891 -33.3891 -32.7619 -32.7619 -32.7422 -32.7422 -32.1234 -32.1234 -32.0940 -32.0940 -31.4871 -31.4871 -31.4776 -31.4776 -31.4417 -31.4417 -31.4279 -31.4279 9.5740 9.5740 11.2501 11.2501 11.7459 11.7459 12.7528 12.7528 13.1014 13.1014 13.6824 13.6824 14.0815 14.0815 14.1100 14.1100 14.8636 14.8636 14.8681 14.8681 14.9295 14.9295 15.4957 15.4957 15.8203 15.8203 16.1085 16.1085 16.5494 16.5494 16.8741 16.8741 16.9221 16.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7944 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 2368 PWs) bands (ev): -63.7904 -63.7904 -63.1184 -63.1184 -63.1156 -63.1156 -33.3887 -33.3887 -32.7664 -32.7664 -32.7402 -32.7402 -32.1218 -32.1218 -32.0937 -32.0937 -31.4887 -31.4887 -31.4797 -31.4797 -31.4373 -31.4373 -31.4286 -31.4286 9.7613 9.7613 11.1104 11.1104 11.7885 11.7885 12.6488 12.6488 13.3193 13.3193 13.7202 13.7202 13.9574 13.9574 14.2102 14.2102 14.6583 14.6583 14.9391 14.9391 15.1004 15.1004 15.6389 15.6389 15.8104 15.8104 16.0870 16.0870 16.4152 16.4152 16.6224 16.6224 16.9653 16.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 2364 PWs) bands (ev): -63.7903 -63.7903 -63.1187 -63.1187 -63.1154 -63.1154 -33.3886 -33.3886 -32.7685 -32.7685 -32.7391 -32.7391 -32.1224 -32.1224 -32.0923 -32.0923 -31.4894 -31.4894 -31.4805 -31.4805 -31.4345 -31.4345 -31.4299 -31.4299 9.8533 9.8533 11.1899 11.1899 11.5834 11.5834 12.6444 12.6444 13.3921 13.3921 13.6111 13.6111 14.0296 14.0296 14.4324 14.4324 14.5469 14.5469 15.0109 15.0109 15.0942 15.0942 15.5943 15.5943 15.7594 15.7594 15.9532 15.9532 16.5209 16.5209 16.7215 16.7215 16.8575 16.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8387 ev ! total energy = -635.70802939 Ry Harris-Foulkes estimate = -635.70802925 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -324.17172782 Ry hartree contribution = 185.47500208 Ry xc contribution = -77.16356586 Ry ewald contribution = -419.84738767 Ry smearing contrib. (-TS) = -0.00035011 Ry convergence has been achieved in 15 iterations Writing output data file Mn3Al.save init_run : 6.25s CPU 18.99s WALL ( 1 calls) electrons : 221.41s CPU 225.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 5.34s WALL ( 1 calls) potinit : 0.32s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 183.83s CPU 185.62s WALL ( 15 calls) sum_band : 31.72s CPU 32.32s WALL ( 15 calls) v_of_rho : 0.33s CPU 1.20s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.29s CPU 0.86s WALL ( 16 calls) newd : 4.94s CPU 5.07s WALL ( 16 calls) mix_rho : 0.66s CPU 1.24s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.43s WALL ( 2015 calls) cegterg : 178.38s CPU 179.97s WALL ( 975 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.51s WALL ( 975 calls) addusdens : 1.87s CPU 1.88s WALL ( 15 calls) Called by *egterg: h_psi : 87.14s CPU 89.83s WALL ( 3667 calls) s_psi : 9.92s CPU 10.06s WALL ( 3667 calls) g_psi : 0.12s CPU 0.13s WALL ( 2627 calls) cdiaghg : 51.26s CPU 50.89s WALL ( 3602 calls) cegterg:over : 13.79s CPU 13.02s WALL ( 2627 calls) cegterg:upda : 1.42s CPU 2.28s WALL ( 2627 calls) cegterg:last : 0.85s CPU 1.19s WALL ( 975 calls) Called by h_psi: h_psi:vloc : 68.07s CPU 69.90s WALL ( 3667 calls) h_psi:vnl : 18.98s CPU 19.67s WALL ( 3667 calls) add_vuspsi : 6.27s CPU 7.54s WALL ( 3667 calls) General routines calbec : 18.22s CPU 17.32s WALL ( 4642 calls) fft : 1.00s CPU 1.92s WALL ( 480 calls) ffts : 0.09s CPU 0.10s WALL ( 124 calls) fftw : 73.77s CPU 75.36s WALL ( 663000 calls) interpolate : 0.30s CPU 0.32s WALL ( 124 calls) Parallel routines fft_scatter : 50.70s CPU 50.03s WALL ( 663604 calls) PWSCF : 3m57.74s CPU 4m40.27s WALL This run was terminated on: 2:35:22 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=