Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 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) = 7.7061 a.u. unit-cell volume = 323.5835 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 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)= 7.706085 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Co 17.00 58.93320 Co( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 56) 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 0.75 Mb ( 220, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99593, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 13.8 secs total energy = -574.18351760 Ry Harris-Foulkes estimate = -574.61679328 Ry estimated scf accuracy < 0.56304406 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.2 secs total energy = -573.79893369 Ry Harris-Foulkes estimate = -575.14666971 Ry estimated scf accuracy < 5.09870771 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.8 total cpu time spent up to now is 31.8 secs total energy = -573.69527756 Ry Harris-Foulkes estimate = -575.03876208 Ry estimated scf accuracy < 16.43941841 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.6 total cpu time spent up to now is 39.4 secs total energy = -574.45834335 Ry Harris-Foulkes estimate = -574.50825045 Ry estimated scf accuracy < 0.77964002 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 45.5 secs total energy = -574.45688885 Ry Harris-Foulkes estimate = -574.47398467 Ry estimated scf accuracy < 0.25495286 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 51.6 secs total energy = -574.46313337 Ry Harris-Foulkes estimate = -574.46332942 Ry estimated scf accuracy < 0.01941428 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.2 total cpu time spent up to now is 58.0 secs total energy = -574.46219778 Ry Harris-Foulkes estimate = -574.46342668 Ry estimated scf accuracy < 0.01517770 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 64.2 secs total energy = -574.46272826 Ry Harris-Foulkes estimate = -574.46296445 Ry estimated scf accuracy < 0.00102452 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 3.3 total cpu time spent up to now is 72.5 secs total energy = -574.46282748 Ry Harris-Foulkes estimate = -574.46296707 Ry estimated scf accuracy < 0.00174829 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 78.8 secs total energy = -574.46289029 Ry Harris-Foulkes estimate = -574.46289491 Ry estimated scf accuracy < 0.00000812 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.1 total cpu time spent up to now is 87.9 secs total energy = -574.46289257 Ry Harris-Foulkes estimate = -574.46289748 Ry estimated scf accuracy < 0.00001085 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.7 total cpu time spent up to now is 96.1 secs total energy = -574.46289522 Ry Harris-Foulkes estimate = -574.46289597 Ry estimated scf accuracy < 0.00000518 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 102.3 secs total energy = -574.46289538 Ry Harris-Foulkes estimate = -574.46289544 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 2.3 total cpu time spent up to now is 109.6 secs total energy = -574.46289542 Ry Harris-Foulkes estimate = -574.46289543 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -77.3112 -77.3112 -42.9861 -42.9861 -41.2500 -41.2500 -41.2500 -41.2500 -0.0689 -0.0689 -0.0689 -0.0689 0.3683 0.3683 0.3958 0.3958 0.3958 0.3958 4.3852 4.3852 11.3595 11.3595 11.3714 11.3714 11.3715 11.3715 11.4594 11.4594 11.4594 11.4594 12.3398 12.3398 12.3399 12.3399 12.4098 12.4098 14.4125 14.4125 14.4125 14.4125 14.5159 14.5159 14.5159 14.5159 14.6031 14.6031 14.8720 14.8720 14.8720 14.8720 19.3216 19.3216 20.1536 20.1536 20.3219 20.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8849 0.8849 0.8849 0.8849 0.0038 0.0038 0.0038 0.0038 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 ( 3882 PWs) bands (ev): -77.3123 -77.3123 -42.9864 -42.9864 -41.2503 -41.2503 -41.2501 -41.2501 -0.0681 -0.0681 -0.0674 -0.0674 0.3694 0.3694 0.3960 0.3960 0.3985 0.3985 4.6005 4.6005 11.1661 11.1661 11.2085 11.2085 11.2142 11.2142 11.7397 11.7397 11.7450 11.7450 12.3116 12.3116 12.3256 12.3256 12.3862 12.3862 14.2714 14.2714 14.3664 14.3664 14.3754 14.3754 14.4169 14.4169 14.4672 14.4672 14.8607 14.8607 14.8713 14.8713 18.3432 18.3432 19.7647 19.7647 19.8042 19.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9916 0.9916 0.8482 0.8482 0.1217 0.1217 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 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9865 -42.9865 -41.2505 -41.2505 -41.2501 -41.2501 -0.0662 -0.0662 -0.0640 -0.0640 0.3719 0.3719 0.3966 0.3966 0.4054 0.4054 5.2259 5.2259 10.5326 10.5326 11.1522 11.1522 11.1556 11.1556 12.0435 12.0435 12.0658 12.0658 12.1670 12.1670 12.3838 12.3838 12.4159 12.4159 13.8736 13.8736 14.0707 14.0707 14.0799 14.0799 14.3795 14.3795 14.4166 14.4166 14.7788 14.7788 14.7851 14.7851 16.6637 16.6637 19.4164 19.4164 19.4489 19.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.8511 0.8511 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 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9865 -42.9865 -41.2507 -41.2507 -41.2501 -41.2501 -0.0643 -0.0643 -0.0609 -0.0609 0.3743 0.3743 0.3972 0.3972 0.4122 0.4122 6.1684 6.1684 9.4176 9.4176 11.1801 11.1801 11.1829 11.1829 12.0868 12.0868 12.1043 12.1043 12.1244 12.1244 12.6763 12.6763 12.7225 12.7225 13.6685 13.6685 13.7653 13.7653 13.7779 13.7779 14.3613 14.3613 14.4002 14.4002 14.6142 14.6142 14.6304 14.6304 15.3679 15.3679 19.2978 19.2978 19.3253 19.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9502 0.9502 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): -77.3112 -77.3112 -42.9862 -42.9862 -41.2505 -41.2505 -41.2499 -41.2499 -0.0635 -0.0635 -0.0596 -0.0596 0.3753 0.3753 0.3975 0.3975 0.4151 0.4151 6.8969 6.8969 8.5769 8.5769 11.2034 11.2034 11.2101 11.2101 12.1103 12.1103 12.1117 12.1117 12.1269 12.1269 12.8409 12.8409 12.9042 12.9042 13.5513 13.5513 13.6239 13.6239 13.7318 13.7318 14.3590 14.3590 14.3924 14.3924 14.5122 14.5122 14.5440 14.5440 14.8495 14.8495 19.3357 19.3357 19.3726 19.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9713 0.9713 0.0050 0.0050 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 3882 PWs) bands (ev): -77.3123 -77.3123 -42.9864 -42.9864 -41.2503 -41.2503 -41.2502 -41.2502 -0.0681 -0.0681 -0.0674 -0.0674 0.3694 0.3694 0.3960 0.3960 0.3985 0.3985 4.6005 4.6005 11.1661 11.1661 11.2085 11.2085 11.2142 11.2142 11.7397 11.7397 11.7450 11.7450 12.3116 12.3116 12.3256 12.3256 12.3862 12.3862 14.2714 14.2714 14.3664 14.3664 14.3754 14.3754 14.4169 14.4169 14.4672 14.4672 14.8607 14.8607 14.8713 14.8713 18.3432 18.3432 19.7647 19.7647 19.8042 19.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9916 0.9916 0.8482 0.8482 0.1217 0.1217 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 ( 3879 PWs) bands (ev): -77.3122 -77.3122 -42.9864 -42.9864 -41.2502 -41.2502 -41.2502 -41.2502 -0.0683 -0.0683 -0.0666 -0.0666 0.3696 0.3696 0.3972 0.3972 0.3982 0.3982 4.6716 4.6716 10.8103 10.8103 11.4851 11.4851 11.4923 11.4923 11.5641 11.5641 11.7700 11.7700 12.2159 12.2159 12.3737 12.3737 12.4250 12.4250 14.2830 14.2830 14.2865 14.2865 14.3408 14.3408 14.3751 14.3751 14.4464 14.4464 14.8623 14.8623 14.8664 14.8664 18.6210 18.6210 18.8971 18.8971 18.9110 18.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9918 0.9918 0.3893 0.3893 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 ( 3905 PWs) bands (ev): -77.3129 -77.3129 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0670 -0.0670 -0.0640 -0.0640 0.3713 0.3713 0.3975 0.3975 0.4033 0.4033 5.1583 5.1583 10.4413 10.4413 11.3702 11.3702 11.4318 11.4318 11.8960 11.8960 12.0421 12.0421 12.0759 12.0759 12.3659 12.3659 12.4707 12.4707 13.9333 13.9333 14.0231 14.0231 14.1661 14.1661 14.2711 14.2711 14.4394 14.4394 14.8140 14.8140 14.8234 14.8234 17.1725 17.1725 18.1887 18.1887 18.4057 18.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.5165 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 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0649 -0.0649 -0.0614 -0.0614 0.3737 0.3737 0.3979 0.3979 0.4096 0.4096 5.9952 5.9952 9.7966 9.7966 11.0705 11.0705 11.4037 11.4037 11.9604 11.9604 12.0711 12.0711 12.2154 12.2154 12.5166 12.5166 12.7288 12.7288 13.6181 13.6181 13.6966 13.6966 13.9825 13.9825 14.2545 14.2545 14.4070 14.4070 14.6734 14.6734 14.7107 14.7107 15.7121 15.7121 17.8663 17.8663 17.9684 17.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9203 0.9203 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 ( 3908 PWs) bands (ev): -77.3129 -77.3129 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0635 -0.0635 -0.0600 -0.0600 0.3754 0.3754 0.3981 0.3981 0.4133 0.4133 6.8935 6.8935 8.8700 8.8700 10.9954 10.9954 11.3410 11.3410 11.9746 11.9746 12.1007 12.1007 12.1925 12.1925 12.8283 12.8283 12.9591 12.9591 13.4664 13.4664 13.5483 13.5483 13.8145 13.8145 14.3004 14.3004 14.3496 14.3496 14.5708 14.5708 14.5874 14.5874 14.9084 14.9084 17.6233 17.6233 17.9473 17.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0636 -0.0636 -0.0604 -0.0604 0.3752 0.3752 0.3981 0.3981 0.4124 0.4124 6.6347 6.6347 9.1594 9.1594 11.0855 11.0855 11.2092 11.2092 11.9475 11.9475 12.1071 12.1071 12.1981 12.1981 12.8104 12.8104 12.8708 12.8708 13.4780 13.4780 13.6197 13.6197 13.7830 13.7830 14.2568 14.2568 14.3613 14.3613 14.6031 14.6031 14.6877 14.6877 15.1016 15.1016 17.4540 17.4540 18.3963 18.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 3901 PWs) bands (ev): -77.3127 -77.3127 -42.9866 -42.9866 -41.2507 -41.2507 -41.2503 -41.2503 -0.0652 -0.0652 -0.0624 -0.0624 0.3733 0.3733 0.3977 0.3977 0.4076 0.4076 5.6852 5.6852 10.1455 10.1455 11.0813 11.0813 11.3425 11.3425 11.9132 11.9132 12.1165 12.1165 12.1583 12.1583 12.4652 12.4652 12.5927 12.5927 13.6487 13.6487 13.9075 13.9075 13.9486 13.9486 14.2628 14.2628 14.3974 14.3974 14.6977 14.6977 14.8334 14.8334 16.2066 16.2066 17.5253 17.5253 19.1143 19.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9864 -42.9864 -41.2504 -41.2504 -41.2501 -41.2501 -0.0671 -0.0671 -0.0652 -0.0652 0.3708 0.3708 0.3969 0.3969 0.4019 0.4019 4.9521 4.9521 10.7571 10.7571 11.0628 11.0628 11.5683 11.5683 11.7100 11.7100 12.0643 12.0643 12.1920 12.1920 12.2638 12.2638 12.4381 12.4381 14.0348 14.0348 14.1272 14.1272 14.2472 14.2472 14.3375 14.3375 14.4159 14.4159 14.8065 14.8065 14.8844 14.8844 17.7499 17.7499 17.9668 17.9668 19.8567 19.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8573 0.8573 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 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9865 -42.9865 -41.2505 -41.2505 -41.2501 -41.2501 -0.0662 -0.0662 -0.0640 -0.0640 0.3719 0.3719 0.3966 0.3966 0.4054 0.4054 5.2259 5.2259 10.5326 10.5326 11.1522 11.1522 11.1556 11.1556 12.0435 12.0435 12.0658 12.0658 12.1670 12.1670 12.3838 12.3838 12.4159 12.4159 13.8736 13.8736 14.0707 14.0707 14.0799 14.0799 14.3795 14.3795 14.4166 14.4166 14.7788 14.7788 14.7851 14.7851 16.6637 16.6637 19.4164 19.4164 19.4489 19.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.8511 0.8511 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 ( 3905 PWs) bands (ev): -77.3129 -77.3129 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0670 -0.0670 -0.0640 -0.0640 0.3713 0.3713 0.3975 0.3975 0.4033 0.4033 5.1583 5.1583 10.4413 10.4413 11.3702 11.3702 11.4318 11.4318 11.8960 11.8960 12.0421 12.0421 12.0759 12.0759 12.3659 12.3659 12.4707 12.4707 13.9333 13.9333 14.0231 14.0231 14.1661 14.1661 14.2711 14.2711 14.4394 14.4394 14.8140 14.8140 14.8234 14.8234 17.1725 17.1725 18.1887 18.1887 18.4057 18.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.5165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 3928 PWs) bands (ev): -77.3135 -77.3135 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0674 -0.0674 -0.0625 -0.0625 0.3715 0.3715 0.3982 0.3982 0.4053 0.4053 5.4929 5.4929 10.0676 10.0676 11.7965 11.7965 11.8037 11.8037 11.8123 11.8123 11.8678 11.8678 11.9374 11.9374 12.5073 12.5073 12.5546 12.5546 13.8215 13.8215 13.8766 13.8766 14.0160 14.0160 14.1367 14.1367 14.4566 14.4566 14.7346 14.7346 14.8526 14.8526 17.1479 17.1479 17.1628 17.1628 17.1889 17.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2317 0.2317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0663 -0.0663 -0.0610 -0.0610 0.3728 0.3728 0.3980 0.3980 0.4097 0.4097 6.1768 6.1768 9.7370 9.7370 11.3089 11.3089 11.7815 11.7815 11.8342 11.8342 12.0804 12.0804 12.2481 12.2481 12.5032 12.5032 12.7690 12.7690 13.5418 13.5418 13.6197 13.6197 13.9587 13.9587 14.1006 14.1006 14.4109 14.4109 14.6515 14.6515 14.7828 14.7828 15.9444 15.9444 16.4929 16.4929 16.5763 16.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3905 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0642 -0.0642 -0.0604 -0.0604 0.3747 0.3747 0.3984 0.3984 0.4118 0.4118 7.0014 7.0014 9.3767 9.3767 10.7038 10.7038 11.6828 11.6828 11.7337 11.7337 12.1054 12.1054 12.4033 12.4033 12.6244 12.6244 13.0479 13.0479 13.3468 13.3468 13.4981 13.4981 14.0264 14.0264 14.0839 14.0839 14.2857 14.2857 14.5564 14.5564 14.6963 14.6963 15.0291 15.0291 16.1343 16.1343 16.4979 16.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5613 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0628 -0.0628 -0.0606 -0.0606 0.3758 0.3758 0.3993 0.3993 0.4109 0.4109 7.1860 7.1860 9.3630 9.3630 10.4786 10.4786 11.4766 11.4766 11.6530 11.6530 12.0816 12.0816 12.4395 12.4395 12.8187 12.8187 13.0864 13.0864 13.3252 13.3252 13.4481 13.4481 13.8016 13.8016 14.0819 14.0819 14.2435 14.2435 14.7521 14.7521 14.7848 14.7848 14.9194 14.9194 15.9847 15.9847 16.9480 16.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 3919 PWs) bands (ev): -77.3132 -77.3132 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0637 -0.0637 -0.0611 -0.0611 0.3751 0.3751 0.3992 0.3992 0.4092 0.4092 6.4475 6.4475 9.8198 9.8198 10.8707 10.8707 11.2120 11.2120 11.7425 11.7425 12.1019 12.1019 12.3670 12.3670 12.7283 12.7283 12.7739 12.7739 13.3838 13.3838 13.6451 13.6451 13.8261 13.8261 14.1049 14.1049 14.3424 14.3424 14.7018 14.7018 14.8621 14.8621 15.8197 15.8197 16.0873 16.0873 17.8937 17.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 3901 PWs) bands (ev): -77.3127 -77.3127 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0652 -0.0652 -0.0624 -0.0624 0.3733 0.3733 0.3977 0.3977 0.4076 0.4076 5.6852 5.6852 10.1455 10.1455 11.0813 11.0813 11.3425 11.3425 11.9132 11.9132 12.1165 12.1165 12.1583 12.1583 12.4652 12.4652 12.5927 12.5927 13.6487 13.6487 13.9075 13.9075 13.9486 13.9486 14.2628 14.2628 14.3974 14.3974 14.6977 14.6977 14.8334 14.8334 16.2066 16.2066 17.5253 17.5253 19.1143 19.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9591 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 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9865 -42.9865 -41.2507 -41.2507 -41.2501 -41.2501 -0.0643 -0.0643 -0.0609 -0.0609 0.3743 0.3743 0.3972 0.3972 0.4122 0.4122 6.1684 6.1684 9.4176 9.4176 11.1801 11.1801 11.1829 11.1829 12.0868 12.0868 12.1043 12.1043 12.1244 12.1244 12.6763 12.6763 12.7225 12.7225 13.6685 13.6685 13.7653 13.7653 13.7779 13.7779 14.3613 14.3613 14.4002 14.4002 14.6142 14.6142 14.6304 14.6304 15.3679 15.3679 19.2978 19.2978 19.3253 19.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9502 0.9502 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 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0649 -0.0649 -0.0614 -0.0614 0.3737 0.3737 0.3979 0.3979 0.4096 0.4096 5.9952 5.9952 9.7966 9.7966 11.0705 11.0705 11.4036 11.4036 11.9604 11.9604 12.0711 12.0711 12.2154 12.2154 12.5166 12.5166 12.7288 12.7288 13.6181 13.6181 13.6966 13.6966 13.9825 13.9825 14.2545 14.2545 14.4070 14.4070 14.6734 14.6734 14.7107 14.7107 15.7121 15.7121 17.8663 17.8663 17.9684 17.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9203 0.9203 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 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0663 -0.0663 -0.0610 -0.0610 0.3728 0.3728 0.3980 0.3980 0.4097 0.4097 6.1768 6.1768 9.7370 9.7370 11.3089 11.3089 11.7815 11.7815 11.8342 11.8342 12.0804 12.0804 12.2481 12.2481 12.5032 12.5032 12.7690 12.7690 13.5418 13.5418 13.6197 13.6197 13.9587 13.9587 14.1006 14.1006 14.4109 14.4109 14.6515 14.6515 14.7828 14.7828 15.9444 15.9444 16.4929 16.4929 16.5763 16.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 3940 PWs) bands (ev): -77.3138 -77.3138 -42.9870 -42.9870 -41.2510 -41.2510 -41.2505 -41.2505 -0.0671 -0.0671 -0.0604 -0.0604 0.3724 0.3724 0.3961 0.3961 0.4134 0.4134 6.6699 6.6699 9.4571 9.4571 11.3379 11.3379 11.6418 11.6418 12.1331 12.1331 12.1486 12.1486 12.2899 12.2899 12.7809 12.7809 12.8261 12.8261 13.5294 13.5294 13.5677 13.5677 13.6219 13.6219 14.1313 14.1313 14.3410 14.3410 14.5214 14.5214 14.8380 14.8380 15.6491 15.6491 15.6550 15.6550 15.7425 15.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 3925 PWs) bands (ev): -77.3134 -77.3134 -42.9869 -42.9869 -41.2509 -41.2509 -41.2505 -41.2505 -0.0662 -0.0662 -0.0602 -0.0602 0.3732 0.3732 0.3959 0.3959 0.4149 0.4149 7.2687 7.2687 9.3323 9.3323 10.9425 10.9425 11.3445 11.3445 12.1848 12.1848 12.3015 12.3015 12.3271 12.3271 12.8097 12.8097 12.8481 12.8481 13.5175 13.5175 13.5747 13.5747 13.7080 13.7080 14.1906 14.1906 14.2593 14.2593 14.3953 14.3953 14.7863 14.7863 14.9893 14.9893 15.3536 15.3536 15.4801 15.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3907 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2507 -41.2507 -41.2505 -41.2505 -0.0640 -0.0640 -0.0605 -0.0605 0.3749 0.3749 0.3978 0.3978 0.4127 0.4127 7.4962 7.4962 9.6436 9.6436 10.1669 10.1669 11.3755 11.3755 11.9215 11.9215 12.1108 12.1108 12.4654 12.4654 12.8152 12.8152 12.9968 12.9968 13.3982 13.3982 13.4800 13.4800 13.9547 13.9547 14.0400 14.0400 14.1027 14.1027 14.5664 14.5664 14.8252 14.8252 14.8531 14.8531 15.4398 15.4398 15.8154 15.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0628 -0.0628 -0.0606 -0.0606 0.3758 0.3758 0.3993 0.3993 0.4109 0.4109 7.1860 7.1860 9.3630 9.3630 10.4786 10.4786 11.4766 11.4766 11.6530 11.6530 12.0816 12.0816 12.4395 12.4395 12.8187 12.8187 13.0864 13.0864 13.3252 13.3252 13.4481 13.4481 13.8016 13.8016 14.0819 14.0819 14.2435 14.2435 14.7521 14.7521 14.7848 14.7848 14.9194 14.9194 15.9847 15.9847 16.9480 16.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0636 -0.0636 -0.0604 -0.0604 0.3752 0.3752 0.3981 0.3981 0.4124 0.4124 6.6347 6.6347 9.1594 9.1594 11.0855 11.0855 11.2092 11.2092 11.9475 11.9475 12.1071 12.1071 12.1981 12.1981 12.8104 12.8104 12.8708 12.8708 13.4780 13.4780 13.6197 13.6197 13.7830 13.7830 14.2568 14.2568 14.3613 14.3613 14.6030 14.6030 14.6877 14.6877 15.1016 15.1016 17.4540 17.4540 18.3963 18.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3852 PWs) bands (ev): -77.3112 -77.3112 -42.9862 -42.9862 -41.2505 -41.2505 -41.2499 -41.2499 -0.0635 -0.0635 -0.0596 -0.0596 0.3753 0.3753 0.3975 0.3975 0.4151 0.4151 6.8969 6.8969 8.5769 8.5769 11.2034 11.2034 11.2101 11.2101 12.1103 12.1103 12.1118 12.1118 12.1269 12.1269 12.8409 12.8409 12.9042 12.9042 13.5513 13.5513 13.6239 13.6239 13.7318 13.7318 14.3590 14.3590 14.3924 14.3924 14.5122 14.5122 14.5440 14.5440 14.8495 14.8495 19.3357 19.3357 19.3726 19.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9713 0.9713 0.0050 0.0050 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 3908 PWs) bands (ev): -77.3129 -77.3129 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0635 -0.0635 -0.0600 -0.0600 0.3754 0.3754 0.3981 0.3981 0.4133 0.4133 6.8935 6.8935 8.8700 8.8700 10.9954 10.9954 11.3410 11.3410 11.9746 11.9746 12.1007 12.1007 12.1925 12.1925 12.8283 12.8283 12.9591 12.9591 13.4664 13.4664 13.5483 13.5483 13.8145 13.8145 14.3004 14.3004 14.3496 14.3496 14.5708 14.5708 14.5874 14.5874 14.9084 14.9084 17.6233 17.6233 17.9473 17.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 3905 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0642 -0.0642 -0.0604 -0.0604 0.3747 0.3747 0.3984 0.3984 0.4118 0.4118 7.0014 7.0014 9.3767 9.3767 10.7038 10.7038 11.6828 11.6828 11.7337 11.7337 12.1054 12.1054 12.4033 12.4033 12.6244 12.6244 13.0479 13.0479 13.3468 13.3468 13.4981 13.4981 14.0264 14.0264 14.0839 14.0839 14.2857 14.2857 14.5564 14.5564 14.6963 14.6963 15.0291 15.0291 16.1343 16.1343 16.4979 16.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.6634 ( 3925 PWs) bands (ev): -77.3134 -77.3134 -42.9869 -42.9869 -41.2509 -41.2509 -41.2505 -41.2505 -0.0662 -0.0662 -0.0602 -0.0602 0.3732 0.3732 0.3959 0.3959 0.4149 0.4149 7.2687 7.2687 9.3323 9.3323 10.9425 10.9425 11.3445 11.3445 12.1848 12.1848 12.3015 12.3015 12.3271 12.3271 12.8097 12.8097 12.8481 12.8481 13.5175 13.5175 13.5747 13.5747 13.7080 13.7080 14.1906 14.1906 14.2593 14.2593 14.3953 14.3953 14.7863 14.7863 14.9893 14.9893 15.3536 15.3536 15.4801 15.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 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): -77.3124 -77.3124 -42.9866 -42.9866 -41.2507 -41.2507 -41.2503 -41.2503 -0.0672 -0.0672 -0.0602 -0.0602 0.3725 0.3725 0.3944 0.3944 0.4170 0.4170 7.4510 7.4510 9.1537 9.1537 11.1441 11.1441 11.1675 11.1675 12.2669 12.2669 12.2886 12.2886 12.5945 12.5945 12.8519 12.8519 12.9049 12.9049 13.3123 13.3123 13.7524 13.7524 13.7951 13.7951 14.2290 14.2290 14.2798 14.2798 14.3096 14.3096 14.7855 14.7855 14.8086 14.8086 14.8631 14.8631 15.3765 15.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2165-0.1531 ( 3905 PWs) bands (ev): -77.3129 -77.3129 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0670 -0.0670 -0.0640 -0.0640 0.3713 0.3713 0.3975 0.3975 0.4033 0.4033 5.1583 5.1583 10.4413 10.4413 11.3701 11.3701 11.4318 11.4318 11.8960 11.8960 12.0421 12.0421 12.0759 12.0759 12.3659 12.3659 12.4707 12.4707 13.9333 13.9333 14.0231 14.0231 14.1661 14.1661 14.2711 14.2711 14.4394 14.4394 14.8140 14.8140 14.8234 14.8234 17.1725 17.1725 18.1887 18.1887 18.4057 18.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.5165 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 ( 3885 PWs) bands (ev): -77.3123 -77.3123 -42.9864 -42.9864 -41.2504 -41.2504 -41.2501 -41.2501 -0.0671 -0.0671 -0.0652 -0.0652 0.3708 0.3708 0.3969 0.3969 0.4019 0.4019 4.9521 4.9521 10.7571 10.7571 11.0628 11.0628 11.5683 11.5683 11.7100 11.7100 12.0643 12.0643 12.1921 12.1921 12.2638 12.2638 12.4381 12.4381 14.0348 14.0348 14.1272 14.1272 14.2472 14.2472 14.3375 14.3375 14.4159 14.4159 14.8065 14.8065 14.8844 14.8844 17.7499 17.7499 17.9668 17.9668 19.8568 19.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8573 0.8573 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 ( 3905 PWs) bands (ev): -77.3128 -77.3128 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0659 -0.0659 -0.0620 -0.0620 0.3728 0.3728 0.3985 0.3985 0.4069 0.4069 5.7494 5.7494 10.0644 10.0644 11.3177 11.3177 11.4675 11.4675 11.8362 11.8362 12.0826 12.0826 12.3003 12.3003 12.3203 12.3203 12.6361 12.6361 13.6179 13.6179 13.8152 13.8152 14.0385 14.0385 14.1395 14.1395 14.4220 14.4220 14.7286 14.7286 14.8254 14.8254 16.6353 16.6353 16.7219 16.7219 17.6650 17.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7931 0.7931 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 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0640 -0.0640 -0.0607 -0.0607 0.3747 0.3747 0.3991 0.3991 0.4102 0.4102 6.6033 6.6033 9.5820 9.5820 10.8830 10.8830 11.3961 11.3961 11.8005 11.8005 12.2003 12.2003 12.2673 12.2673 12.5981 12.5981 12.9560 12.9560 13.3849 13.3849 13.5620 13.5620 13.9193 13.9193 14.1020 14.1020 14.3629 14.3629 14.6420 14.6420 14.7763 14.7763 15.3802 15.3802 16.4872 16.4872 17.0156 17.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165-0.6124 ( 3906 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0630 -0.0630 -0.0604 -0.0604 0.3756 0.3756 0.3993 0.3993 0.4114 0.4114 7.1866 7.1866 9.1055 9.1055 10.6826 10.6826 11.4454 11.4454 11.7558 11.7558 12.1852 12.1852 12.2568 12.2568 12.8081 12.8081 13.1157 13.1157 13.3450 13.3450 13.4418 13.4418 13.8474 13.8474 14.1908 14.1908 14.2669 14.2669 14.6196 14.6196 14.6746 14.6746 14.8819 14.8819 16.5398 16.5398 16.6801 16.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0649 -0.0649 -0.0614 -0.0614 0.3737 0.3737 0.3979 0.3979 0.4096 0.4096 5.9952 5.9952 9.7966 9.7966 11.0705 11.0705 11.4037 11.4037 11.9604 11.9604 12.0711 12.0711 12.2154 12.2154 12.5166 12.5166 12.7288 12.7288 13.6181 13.6181 13.6966 13.6966 13.9825 13.9825 14.2545 14.2545 14.4070 14.4070 14.6734 14.6734 14.7107 14.7107 15.7121 15.7121 17.8663 17.8663 17.9684 17.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9203 0.9203 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 ( 3901 PWs) bands (ev): -77.3127 -77.3127 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0652 -0.0652 -0.0624 -0.0624 0.3733 0.3733 0.3977 0.3977 0.4076 0.4076 5.6852 5.6852 10.1455 10.1455 11.0813 11.0813 11.3425 11.3425 11.9132 11.9132 12.1165 12.1165 12.1583 12.1583 12.4652 12.4652 12.5927 12.5927 13.6487 13.6487 13.9075 13.9075 13.9486 13.9486 14.2628 14.2628 14.3974 14.3974 14.6977 14.6977 14.8334 14.8334 16.2066 16.2066 17.5253 17.5253 19.1143 19.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9591 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 ( 3905 PWs) bands (ev): -77.3128 -77.3128 -42.9866 -42.9866 -41.2506 -41.2506 -41.2503 -41.2503 -0.0659 -0.0659 -0.0620 -0.0620 0.3728 0.3728 0.3985 0.3985 0.4069 0.4069 5.7494 5.7494 10.0644 10.0644 11.3177 11.3177 11.4675 11.4675 11.8362 11.8362 12.0826 12.0826 12.3003 12.3003 12.3203 12.3203 12.6361 12.6361 13.6179 13.6179 13.8152 13.8152 14.0385 14.0385 14.1395 14.1395 14.4220 14.4220 14.7286 14.7286 14.8254 14.8254 16.6353 16.6353 16.7219 16.7219 17.6650 17.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7931 0.7931 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 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0663 -0.0663 -0.0610 -0.0610 0.3728 0.3728 0.3980 0.3980 0.4097 0.4097 6.1768 6.1768 9.7370 9.7370 11.3088 11.3088 11.7815 11.7815 11.8342 11.8342 12.0804 12.0804 12.2481 12.2481 12.5032 12.5032 12.7690 12.7690 13.5418 13.5418 13.6197 13.6197 13.9587 13.9587 14.1006 14.1006 14.4109 14.4109 14.6515 14.6515 14.7828 14.7828 15.9444 15.9444 16.4929 16.4929 16.5763 16.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3944 PWs) bands (ev): -77.3139 -77.3139 -42.9870 -42.9870 -41.2510 -41.2510 -41.2506 -41.2506 -0.0654 -0.0654 -0.0604 -0.0604 0.3736 0.3736 0.3979 0.3979 0.4119 0.4119 6.8544 6.8544 9.5325 9.5325 10.9970 10.9970 11.4674 11.4674 11.9794 11.9794 12.2582 12.2582 12.2775 12.2775 12.5752 12.5752 12.9642 12.9642 13.4171 13.4171 13.4892 13.4892 13.8782 13.8782 14.0764 14.0764 14.3589 14.3589 14.5243 14.5243 14.8118 14.8118 15.4400 15.4400 15.6761 15.6761 15.8939 15.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3913 PWs) bands (ev): -77.3130 -77.3130 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0636 -0.0636 -0.0607 -0.0607 0.3748 0.3748 0.3993 0.3993 0.4114 0.4114 7.4162 7.4162 9.5830 9.5830 10.3786 10.3786 11.2885 11.2885 11.9001 11.9001 12.2059 12.2059 12.4000 12.4000 12.6316 12.6316 13.0969 13.0969 13.3496 13.3496 13.4852 13.4852 13.9640 13.9640 14.0522 14.0522 14.2475 14.2475 14.5045 14.5045 14.7257 14.7257 14.9478 14.9478 15.5824 15.5824 15.6815 15.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3910 PWs) bands (ev): -77.3129 -77.3129 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0628 -0.0628 -0.0609 -0.0609 0.3753 0.3753 0.4002 0.4002 0.4100 0.4100 7.2612 7.2612 9.6926 9.6926 10.2803 10.2803 11.3522 11.3522 11.7359 11.7359 12.1667 12.1667 12.5056 12.5056 12.5687 12.5687 13.2739 13.2739 13.2843 13.2843 13.3637 13.3637 13.8536 13.8536 14.0198 14.0198 14.2888 14.2888 14.6359 14.6359 14.8952 14.8952 15.0028 15.0028 15.5831 15.5831 16.1739 16.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.3572 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0640 -0.0640 -0.0607 -0.0607 0.3747 0.3747 0.3991 0.3991 0.4102 0.4102 6.6033 6.6033 9.5820 9.5820 10.8830 10.8830 11.3961 11.3961 11.8005 11.8005 12.2003 12.2003 12.2673 12.2673 12.5981 12.5981 12.9560 12.9560 13.3849 13.3849 13.5620 13.5620 13.9193 13.9193 14.1020 14.1020 14.3629 14.3629 14.6420 14.6420 14.7763 14.7763 15.3803 15.3803 16.4872 16.4872 17.0156 17.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.1531 ( 3908 PWs) bands (ev): -77.3129 -77.3129 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0635 -0.0635 -0.0600 -0.0600 0.3754 0.3754 0.3981 0.3981 0.4133 0.4133 6.8935 6.8935 8.8700 8.8700 10.9954 10.9954 11.3410 11.3410 11.9746 11.9746 12.1007 12.1007 12.1925 12.1925 12.8283 12.8283 12.9591 12.9591 13.4664 13.4664 13.5483 13.5483 13.8145 13.8145 14.3004 14.3004 14.3496 14.3496 14.5708 14.5708 14.5874 14.5874 14.9084 14.9084 17.6233 17.6233 17.9473 17.9473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2503 -41.2503 -0.0636 -0.0636 -0.0604 -0.0604 0.3752 0.3752 0.3981 0.3981 0.4124 0.4124 6.6347 6.6347 9.1594 9.1594 11.0855 11.0855 11.2092 11.2092 11.9475 11.9475 12.1071 12.1071 12.1981 12.1981 12.8104 12.8104 12.8708 12.8708 13.4780 13.4780 13.6197 13.6197 13.7830 13.7830 14.2568 14.2568 14.3613 14.3613 14.6031 14.6031 14.6877 14.6877 15.1016 15.1016 17.4540 17.4540 18.3963 18.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0640 -0.0640 -0.0607 -0.0607 0.3747 0.3747 0.3991 0.3991 0.4102 0.4102 6.6033 6.6033 9.5820 9.5820 10.8830 10.8830 11.3961 11.3961 11.8005 11.8005 12.2003 12.2003 12.2673 12.2673 12.5981 12.5981 12.9560 12.9560 13.3849 13.3849 13.5620 13.5620 13.9193 13.9193 14.1020 14.1020 14.3629 14.3629 14.6420 14.6420 14.7763 14.7763 15.3802 15.3802 16.4872 16.4872 17.0156 17.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.6124 ( 3944 PWs) bands (ev): -77.3139 -77.3139 -42.9870 -42.9870 -41.2510 -41.2510 -41.2506 -41.2506 -0.0654 -0.0654 -0.0604 -0.0604 0.3736 0.3736 0.3979 0.3979 0.4119 0.4119 6.8544 6.8544 9.5325 9.5325 10.9970 10.9970 11.4674 11.4674 11.9794 11.9794 12.2582 12.2582 12.2775 12.2775 12.5752 12.5752 12.9642 12.9642 13.4171 13.4171 13.4892 13.4892 13.8782 13.8782 14.0764 14.0764 14.3589 14.3589 14.5243 14.5243 14.8118 14.8118 15.4400 15.4400 15.6761 15.6761 15.8939 15.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3925 PWs) bands (ev): -77.3134 -77.3134 -42.9869 -42.9869 -41.2509 -41.2509 -41.2505 -41.2505 -0.0662 -0.0662 -0.0602 -0.0602 0.3732 0.3732 0.3959 0.3959 0.4149 0.4149 7.2687 7.2687 9.3323 9.3323 10.9425 10.9425 11.3445 11.3445 12.1848 12.1848 12.3015 12.3015 12.3271 12.3271 12.8097 12.8097 12.8481 12.8481 13.5176 13.5176 13.5747 13.5747 13.7080 13.7080 14.1906 14.1906 14.2593 14.2593 14.3953 14.3953 14.7863 14.7863 14.9893 14.9893 15.3536 15.3536 15.4801 15.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3928 PWs) bands (ev): -77.3134 -77.3134 -42.9869 -42.9869 -41.2509 -41.2509 -41.2506 -41.2506 -0.0654 -0.0654 -0.0604 -0.0604 0.3737 0.3737 0.3967 0.3967 0.4143 0.4143 7.5151 7.5151 9.4004 9.4004 10.7923 10.7923 11.0760 11.0760 12.2298 12.2298 12.2860 12.2860 12.3097 12.3097 12.8138 12.8138 12.8374 12.8374 13.3871 13.3871 13.7216 13.7216 13.8195 13.8195 14.1504 14.1504 14.2869 14.2869 14.3032 14.3032 14.6897 14.6897 14.9376 14.9376 15.1410 15.1410 15.3769 15.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.1531 ( 3913 PWs) bands (ev): -77.3130 -77.3130 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0636 -0.0636 -0.0607 -0.0607 0.3748 0.3748 0.3993 0.3993 0.4114 0.4114 7.4162 7.4162 9.5830 9.5830 10.3786 10.3786 11.2885 11.2885 11.9001 11.9001 12.2059 12.2059 12.4000 12.4000 12.6316 12.6316 13.0969 13.0969 13.3496 13.3496 13.4852 13.4852 13.9640 13.9640 14.0522 14.0522 14.2475 14.2475 14.5045 14.5045 14.7257 14.7257 14.9478 14.9478 15.5824 15.5824 15.6815 15.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3906 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0630 -0.0630 -0.0604 -0.0604 0.3756 0.3756 0.3993 0.3993 0.4114 0.4114 7.1866 7.1866 9.1055 9.1055 10.6826 10.6826 11.4454 11.4454 11.7558 11.7558 12.1852 12.1852 12.2568 12.2568 12.8081 12.8081 13.1157 13.1157 13.3450 13.3450 13.4418 13.4418 13.8474 13.8474 14.1908 14.1908 14.2669 14.2669 14.6196 14.6196 14.6746 14.6746 14.8819 14.8819 16.5398 16.5398 16.6801 16.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3905 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2507 -41.2507 -41.2504 -41.2504 -0.0642 -0.0642 -0.0604 -0.0604 0.3747 0.3747 0.3984 0.3984 0.4118 0.4118 7.0014 7.0014 9.3767 9.3767 10.7038 10.7038 11.6828 11.6828 11.7337 11.7337 12.1054 12.1054 12.4033 12.4033 12.6244 12.6244 13.0479 13.0479 13.3468 13.3468 13.4981 13.4981 14.0264 14.0264 14.0839 14.0839 14.2857 14.2857 14.5564 14.5564 14.6963 14.6963 15.0291 15.0291 16.1343 16.1343 16.4979 16.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.2552 ( 3911 PWs) bands (ev): -77.3130 -77.3130 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0640 -0.0640 -0.0607 -0.0607 0.3747 0.3747 0.3991 0.3991 0.4102 0.4102 6.6033 6.6033 9.5820 9.5820 10.8830 10.8830 11.3961 11.3961 11.8005 11.8005 12.2003 12.2003 12.2673 12.2673 12.5981 12.5981 12.9560 12.9560 13.3849 13.3849 13.5620 13.5620 13.9193 13.9193 14.1020 14.1020 14.3629 14.3629 14.6420 14.6420 14.7763 14.7763 15.3803 15.3803 16.4872 16.4872 17.0156 17.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.4082 ( 3919 PWs) bands (ev): -77.3132 -77.3132 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0637 -0.0637 -0.0611 -0.0611 0.3751 0.3751 0.3992 0.3992 0.4092 0.4092 6.4475 6.4475 9.8198 9.8198 10.8707 10.8707 11.2120 11.2120 11.7425 11.7425 12.1019 12.1019 12.3670 12.3670 12.7283 12.7283 12.7739 12.7739 13.3838 13.3838 13.6451 13.6451 13.8261 13.8261 14.1049 14.1049 14.3424 14.3424 14.7018 14.7018 14.8620 14.8620 15.8197 15.8197 16.0873 16.0873 17.8937 17.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 3913 PWs) bands (ev): -77.3130 -77.3130 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0636 -0.0636 -0.0607 -0.0607 0.3748 0.3748 0.3993 0.3993 0.4114 0.4114 7.4162 7.4162 9.5830 9.5830 10.3786 10.3786 11.2885 11.2885 11.9001 11.9001 12.2059 12.2059 12.4000 12.4000 12.6316 12.6316 13.0969 13.0969 13.3496 13.3496 13.4852 13.4852 13.9640 13.9640 14.0522 14.0522 14.2475 14.2475 14.5045 14.5045 14.7257 14.7257 14.9478 14.9478 15.5824 15.5824 15.6815 15.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3884 PWs) bands (ev): -77.3121 -77.3121 -42.9865 -42.9865 -41.2506 -41.2506 -41.2503 -41.2503 -0.0627 -0.0627 -0.0613 -0.0613 0.3746 0.3746 0.4008 0.4008 0.4101 0.4101 7.5848 7.5848 10.0430 10.0430 10.0561 10.0561 10.9472 10.9472 12.0151 12.0151 12.3418 12.3418 12.3960 12.3960 12.4078 12.4078 13.1473 13.1473 13.2201 13.2201 13.6926 13.6926 14.0213 14.0213 14.0261 14.0261 14.3612 14.3612 14.4258 14.4258 14.4438 14.4438 15.0288 15.0288 15.3396 15.3396 15.3406 15.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.7434 0.7434 0.4362 0.4362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3916 PWs) bands (ev): -77.3131 -77.3131 -42.9868 -42.9868 -41.2508 -41.2508 -41.2505 -41.2505 -0.0628 -0.0628 -0.0606 -0.0606 0.3758 0.3758 0.3993 0.3993 0.4109 0.4109 7.1860 7.1860 9.3630 9.3630 10.4786 10.4786 11.4766 11.4766 11.6530 11.6530 12.0816 12.0816 12.4395 12.4395 12.8187 12.8187 13.0864 13.0864 13.3252 13.3252 13.4481 13.4481 13.8016 13.8016 14.0819 14.0819 14.2435 14.2435 14.7521 14.7521 14.7848 14.7848 14.9194 14.9194 15.9847 15.9847 16.9480 16.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 3906 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0630 -0.0630 -0.0604 -0.0604 0.3756 0.3756 0.3993 0.3993 0.4114 0.4114 7.1866 7.1866 9.1055 9.1055 10.6826 10.6826 11.4454 11.4454 11.7558 11.7558 12.1852 12.1852 12.2568 12.2568 12.8081 12.8081 13.1157 13.1157 13.3450 13.3450 13.4418 13.4418 13.8474 13.8474 14.1908 14.1908 14.2669 14.2669 14.6196 14.6196 14.6746 14.6746 14.8819 14.8819 16.5398 16.5398 16.6801 16.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -77.3129 -77.3129 -42.9867 -42.9867 -41.2508 -41.2508 -41.2504 -41.2504 -0.0628 -0.0628 -0.0609 -0.0609 0.3753 0.3753 0.4002 0.4002 0.4100 0.4100 7.2612 7.2612 9.6926 9.6926 10.2803 10.2803 11.3522 11.3522 11.7359 11.7359 12.1667 12.1667 12.5056 12.5056 12.5687 12.5687 13.2739 13.2739 13.2843 13.2843 13.3637 13.3637 13.8536 13.8536 14.0198 14.0198 14.2888 14.2888 14.6359 14.6359 14.8952 14.8952 15.0028 15.0028 15.5831 15.5831 16.1739 16.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.5613 ( 3913 PWs) bands (ev): -77.3130 -77.3130 -42.9868 -42.9868 -41.2508 -41.2508 -41.2504 -41.2504 -0.0636 -0.0636 -0.0607 -0.0607 0.3748 0.3748 0.3993 0.3993 0.4114 0.4114 7.4162 7.4162 9.5830 9.5830 10.3786 10.3786 11.2885 11.2885 11.9001 11.9001 12.2059 12.2059 12.4000 12.4000 12.6316 12.6316 13.0969 13.0969 13.3496 13.3496 13.4852 13.4852 13.9640 13.9640 14.0522 14.0522 14.2475 14.2475 14.5045 14.5045 14.7257 14.7257 14.9478 14.9478 15.5824 15.5824 15.6815 15.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3907 PWs) bands (ev): -77.3128 -77.3128 -42.9867 -42.9867 -41.2507 -41.2507 -41.2505 -41.2505 -0.0640 -0.0640 -0.0605 -0.0605 0.3749 0.3749 0.3978 0.3978 0.4127 0.4127 7.4962 7.4962 9.6436 9.6436 10.1669 10.1669 11.3755 11.3755 11.9215 11.9215 12.1108 12.1108 12.4654 12.4654 12.8152 12.8152 12.9968 12.9968 13.3982 13.3982 13.4800 13.4800 13.9547 13.9547 14.0400 14.0400 14.1027 14.1027 14.5664 14.5664 14.8252 14.8252 14.8531 14.8531 15.4398 15.4398 15.8154 15.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.4403 ev ! total energy = -574.46289542 Ry Harris-Foulkes estimate = -574.46289542 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.18988763 Ry hartree contribution = 160.97713079 Ry xc contribution = -134.07866708 Ry ewald contribution = -374.17111629 Ry smearing contrib. (-TS) = -0.00035522 Ry convergence has been achieved in 15 iterations Writing output data file GaFe2Co.save init_run : 2.97s CPU 3.17s WALL ( 1 calls) electrons : 108.11s CPU 112.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.89s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 90.49s CPU 94.65s WALL ( 15 calls) sum_band : 16.75s CPU 16.99s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.05s CPU 0.04s WALL ( 16 calls) newd : 0.85s CPU 0.85s WALL ( 16 calls) mix_rho : 0.02s CPU 0.02s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.28s WALL ( 2015 calls) cegterg : 86.11s CPU 87.28s WALL ( 975 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.08s WALL ( 975 calls) addusdens : 0.30s CPU 0.31s WALL ( 15 calls) Called by *egterg: h_psi : 63.70s CPU 64.53s WALL ( 3087 calls) s_psi : 2.72s CPU 2.75s WALL ( 3087 calls) g_psi : 0.08s CPU 0.10s WALL ( 2047 calls) cdiaghg : 15.51s CPU 15.67s WALL ( 3022 calls) cegterg:over : 2.01s CPU 2.03s WALL ( 2047 calls) cegterg:upda : 1.46s CPU 1.53s WALL ( 2047 calls) cegterg:last : 0.73s CPU 0.74s WALL ( 975 calls) cdiaghg:chol : 0.95s CPU 0.93s WALL ( 3022 calls) cdiaghg:inve : 0.51s CPU 0.53s WALL ( 3022 calls) cdiaghg:para : 0.93s CPU 0.89s WALL ( 6044 calls) Called by h_psi: h_psi:vloc : 56.32s CPU 57.01s WALL ( 3087 calls) h_psi:vnl : 7.30s CPU 7.40s WALL ( 3087 calls) add_vuspsi : 3.88s CPU 3.80s WALL ( 3087 calls) General routines calbec : 4.59s CPU 4.76s WALL ( 4062 calls) fft : 0.04s CPU 0.06s WALL ( 300 calls) fftw : 64.51s CPU 65.38s WALL ( 643140 calls) Parallel routines fft_scatter : 21.01s CPU 21.13s WALL ( 643440 calls) PWSCF : 1m55.84s CPU 2m 3.13s WALL This run was terminated on: 17:15:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=