Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:52 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 Zn.rel-pbe-dn-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 10 853 853 135 Max 36 36 11 859 859 139 Sum 1285 1285 379 30827 30827 4909 bravais-lattice index = 14 lattice parameter (alat) = 7.6700 a.u. unit-cell volume = 319.0599 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.670006 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 1.00) Zn 12.00 65.40900 Zn( 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: 30827 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 230, 60) NL pseudopotentials 0.20 Mb ( 115, 116) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 858) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 230, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.21 Mb ( 116, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.99530, renormalised to 50.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.2 secs total energy = -722.05687814 Ry Harris-Foulkes estimate = -722.40056685 Ry estimated scf accuracy < 0.46220553 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -721.84339040 Ry Harris-Foulkes estimate = -722.49894698 Ry estimated scf accuracy < 1.94069801 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 2.4 total cpu time spent up to now is 37.8 secs total energy = -722.18850435 Ry Harris-Foulkes estimate = -722.25454557 Ry estimated scf accuracy < 0.23033069 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.1 total cpu time spent up to now is 45.2 secs total energy = -722.21935280 Ry Harris-Foulkes estimate = -722.22467876 Ry estimated scf accuracy < 0.01037231 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.6 total cpu time spent up to now is 53.3 secs total energy = -722.22215685 Ry Harris-Foulkes estimate = -722.22235556 Ry estimated scf accuracy < 0.00042659 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 2.8 total cpu time spent up to now is 61.5 secs total energy = -722.22224531 Ry Harris-Foulkes estimate = -722.22224837 Ry estimated scf accuracy < 0.00000989 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.9 secs total energy = -722.22224682 Ry Harris-Foulkes estimate = -722.22224692 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 2.2 total cpu time spent up to now is 76.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -75.6395 -75.6395 -75.6274 -75.6274 -41.3554 -41.3554 -41.3226 -41.3226 -39.6271 -39.6271 -39.6271 -39.6271 -39.5896 -39.5896 -39.5896 -39.5896 3.5603 3.5603 8.4259 8.4259 8.4259 8.4259 8.7507 8.7507 8.7611 8.7611 8.7611 8.7611 11.7022 11.7022 11.7497 11.7497 11.7497 11.7497 13.5831 13.5831 13.5831 13.5831 15.3034 15.3034 15.3034 15.3034 15.4131 15.4131 15.8647 15.8647 15.8647 15.8647 16.3290 16.3290 19.6432 19.6432 19.8269 19.8269 19.8269 19.8269 20.2120 20.2122 20.3397 20.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3825 PWs) bands (ev): -75.6379 -75.6379 -75.6278 -75.6278 -41.3542 -41.3542 -41.3236 -41.3236 -39.6259 -39.6259 -39.6256 -39.6256 -39.5909 -39.5909 -39.5908 -39.5908 3.7642 3.7642 8.4176 8.4176 8.4236 8.4236 8.7414 8.7414 8.7523 8.7523 8.7600 8.7600 11.2717 11.2717 11.8609 11.8609 11.8885 11.8885 13.5784 13.5784 13.5813 13.5813 15.1485 15.1485 15.2309 15.2309 15.3087 15.3087 15.7139 15.7139 15.7237 15.7237 16.7183 16.7183 18.2483 18.2483 19.2187 19.2187 19.2862 19.2862 20.6309 20.6311 20.8295 20.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 3831 PWs) bands (ev): -75.6371 -75.6371 -75.6288 -75.6288 -41.3506 -41.3506 -41.3275 -41.3275 -39.6219 -39.6219 -39.6216 -39.6216 -39.5956 -39.5956 -39.5949 -39.5949 4.3499 4.3499 8.3952 8.3952 8.4099 8.4099 8.6942 8.6942 8.7502 8.7502 8.7646 8.7646 10.2341 10.2341 12.2435 12.2435 12.2618 12.2618 13.5696 13.5696 13.5824 13.5824 14.7890 14.7890 15.0070 15.0070 15.0330 15.0330 15.3478 15.3478 15.3728 15.3728 16.1523 16.1523 17.9537 17.9537 18.8157 18.8157 18.8438 18.8438 20.3705 20.3705 20.4939 20.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5943 0.5943 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 ( 3846 PWs) bands (ev): -75.6355 -75.6355 -75.6313 -75.6313 -41.3456 -41.3456 -41.3330 -41.3330 -39.6164 -39.6164 -39.6157 -39.6157 -39.6020 -39.6020 -39.6013 -39.6013 5.2048 5.2048 8.2509 8.2509 8.3711 8.3711 8.5824 8.5824 8.7205 8.7205 8.7771 8.7771 9.2773 9.2773 12.7439 12.7439 12.7461 12.7461 13.5551 13.5551 13.5912 13.5912 14.4858 14.4858 14.6901 14.6901 14.7169 14.7169 14.9121 14.9121 14.9836 14.9836 15.0292 15.0292 18.5531 18.5531 18.6303 18.6303 18.6441 18.6441 19.9032 19.9032 19.9703 19.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3828 PWs) bands (ev): -75.6328 -75.6328 -75.6328 -75.6328 -41.3394 -41.3394 -41.3391 -41.3391 -39.6092 -39.6092 -39.6092 -39.6092 -39.6087 -39.6087 -39.6081 -39.6081 5.8009 5.8009 7.7856 7.7856 8.3608 8.3608 8.5235 8.5235 8.7060 8.7060 8.7842 8.7842 9.0755 9.0755 13.0473 13.0473 13.0550 13.0550 13.5032 13.5032 13.5610 13.5610 14.3782 14.3782 14.5244 14.5244 14.5559 14.5559 14.5819 14.5819 14.7548 14.7548 14.7888 14.7888 18.5811 18.5811 18.5943 18.5943 18.7468 18.7468 19.7165 19.7165 19.7604 19.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3825 PWs) bands (ev): -75.6379 -75.6379 -75.6278 -75.6278 -41.3542 -41.3542 -41.3236 -41.3236 -39.6259 -39.6259 -39.6256 -39.6256 -39.5909 -39.5909 -39.5908 -39.5908 3.7642 3.7642 8.4176 8.4176 8.4236 8.4236 8.7414 8.7414 8.7523 8.7523 8.7600 8.7600 11.2717 11.2717 11.8609 11.8609 11.8885 11.8885 13.5784 13.5784 13.5813 13.5813 15.1485 15.1485 15.2309 15.2309 15.3087 15.3087 15.7139 15.7139 15.7237 15.7237 16.7183 16.7183 18.2483 18.2483 19.2187 19.2187 19.2862 19.2862 20.6308 20.6312 20.8294 20.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 3831 PWs) bands (ev): -75.6377 -75.6377 -75.6284 -75.6284 -41.3540 -41.3540 -41.3239 -41.3239 -39.6279 -39.6279 -39.6230 -39.6230 -39.5938 -39.5938 -39.5887 -39.5887 3.8311 3.8311 8.4036 8.4036 8.4272 8.4272 8.7220 8.7220 8.7482 8.7482 8.7782 8.7782 11.3497 11.3497 11.8120 11.8120 11.8437 11.8437 13.5251 13.5251 13.6002 13.6002 15.1044 15.1044 15.1640 15.1640 15.3123 15.3123 15.5246 15.5246 15.8573 15.8573 16.8223 16.8223 18.3225 18.3225 18.3311 18.3311 19.2514 19.2514 20.0974 20.0974 21.3229 21.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3846 PWs) bands (ev): -75.6375 -75.6375 -75.6292 -75.6292 -41.3514 -41.3514 -41.3269 -41.3269 -39.6272 -39.6272 -39.6180 -39.6180 -39.5993 -39.5993 -39.5898 -39.5898 4.2863 4.2863 8.3678 8.3678 8.4201 8.4201 8.6871 8.6871 8.7435 8.7435 8.7913 8.7913 10.6641 10.6641 12.0499 12.0499 12.1173 12.1173 13.3989 13.3989 13.6187 13.6187 14.8288 14.8288 14.9236 14.9236 15.0201 15.0201 15.3389 15.3389 15.6737 15.6737 16.6453 16.6453 17.5255 17.5255 17.7207 17.7207 18.7229 18.7229 20.5961 20.5961 21.2012 21.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 3855 PWs) bands (ev): -75.6364 -75.6364 -75.6308 -75.6308 -41.3471 -41.3471 -41.3317 -41.3317 -39.6237 -39.6237 -39.6116 -39.6116 -39.6061 -39.6061 -39.5939 -39.5939 5.0491 5.0491 8.2959 8.2959 8.3932 8.3932 8.6440 8.6440 8.7263 8.7263 8.8036 8.8036 9.6804 9.6804 12.4750 12.4750 12.4967 12.4967 13.1888 13.1888 13.6652 13.6652 14.5131 14.5131 14.6158 14.6158 14.6762 14.6762 15.1180 15.1180 15.2517 15.2517 15.4635 15.4635 17.4727 17.4727 17.5513 17.5513 18.8166 18.8166 20.7564 20.7564 21.3451 21.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3846 PWs) bands (ev): -75.6338 -75.6338 -75.6327 -75.6327 -41.3416 -41.3416 -41.3373 -41.3373 -39.6179 -39.6179 -39.6130 -39.6130 -39.6047 -39.6047 -39.5998 -39.5998 5.7994 5.7994 7.9792 7.9792 8.3721 8.3721 8.5795 8.5795 8.7055 8.7055 8.8171 8.8171 9.1378 9.1378 12.5654 12.5654 12.9166 12.9166 13.1343 13.1343 13.6751 13.6751 14.3238 14.3238 14.3927 14.3927 14.6660 14.6660 14.7092 14.7092 14.9320 14.9320 14.9830 14.9830 17.3227 17.3227 17.6243 17.6243 18.9795 18.9795 20.5955 20.5955 20.9624 20.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3847 PWs) bands (ev): -75.6346 -75.6346 -75.6320 -75.6320 -41.3433 -41.3433 -41.3355 -41.3355 -39.6194 -39.6194 -39.6105 -39.6105 -39.6072 -39.6072 -39.5983 -39.5983 5.5986 5.5986 8.1098 8.1098 8.3783 8.3783 8.5747 8.5747 8.7147 8.7147 8.8158 8.8158 9.2390 9.2390 12.2802 12.2802 13.0164 13.0164 13.3517 13.3517 13.5255 13.5255 14.3349 14.3349 14.4907 14.4907 14.6366 14.6366 14.8206 14.8206 14.9583 14.9583 15.1371 15.1371 17.2191 17.2191 17.9030 17.9030 19.0408 19.0408 20.3607 20.3607 20.8208 20.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3851 PWs) bands (ev): -75.6367 -75.6367 -75.6303 -75.6303 -41.3486 -41.3486 -41.3301 -41.3301 -39.6239 -39.6239 -39.6147 -39.6147 -39.6029 -39.6029 -39.5935 -39.5935 4.7714 4.7714 8.3566 8.3566 8.3994 8.3994 8.6473 8.6473 8.7302 8.7302 8.7939 8.7939 9.9771 9.9771 11.9932 11.9932 12.6194 12.6194 13.5018 13.5018 13.5276 13.5276 14.5094 14.5094 14.8523 14.8523 14.8602 14.8602 15.1403 15.1403 15.1941 15.1941 15.9528 15.9528 17.1643 17.1643 18.4376 18.4376 18.8729 18.8729 20.1017 20.1017 21.0248 21.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3849 PWs) bands (ev): -75.6380 -75.6380 -75.6291 -75.6291 -41.3525 -41.3525 -41.3259 -41.3259 -39.6263 -39.6263 -39.6212 -39.6212 -39.5959 -39.5959 -39.5908 -39.5908 4.0944 4.0944 8.4004 8.4004 8.4179 8.4179 8.7092 8.7092 8.7432 8.7432 8.7733 8.7733 10.8215 10.8215 11.8460 11.8460 12.1694 12.1694 13.5437 13.5437 13.5775 13.5775 14.8972 14.8972 15.0633 15.0633 15.2044 15.2044 15.4247 15.4247 15.5881 15.5881 16.9198 16.9198 17.4341 17.4341 18.4176 18.4176 19.1540 19.1540 20.3350 20.3350 21.3242 21.3243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 3831 PWs) bands (ev): -75.6371 -75.6371 -75.6288 -75.6288 -41.3506 -41.3506 -41.3275 -41.3275 -39.6219 -39.6219 -39.6216 -39.6216 -39.5956 -39.5956 -39.5949 -39.5949 4.3499 4.3499 8.3952 8.3952 8.4099 8.4099 8.6942 8.6942 8.7502 8.7502 8.7646 8.7646 10.2341 10.2341 12.2435 12.2435 12.2618 12.2618 13.5696 13.5696 13.5824 13.5824 14.7890 14.7890 15.0070 15.0070 15.0330 15.0330 15.3478 15.3478 15.3728 15.3728 16.1523 16.1523 17.9537 17.9537 18.8157 18.8157 18.8438 18.8438 20.3705 20.3705 20.4939 20.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5943 0.5943 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 ( 3846 PWs) bands (ev): -75.6375 -75.6375 -75.6292 -75.6292 -41.3514 -41.3514 -41.3269 -41.3269 -39.6272 -39.6272 -39.6180 -39.6180 -39.5993 -39.5993 -39.5898 -39.5898 4.2863 4.2863 8.3678 8.3678 8.4201 8.4201 8.6871 8.6871 8.7435 8.7435 8.7913 8.7913 10.6641 10.6641 12.0499 12.0499 12.1173 12.1173 13.3989 13.3989 13.6187 13.6187 14.8288 14.8288 14.9236 14.9236 15.0201 15.0201 15.3389 15.3389 15.6737 15.6737 16.6453 16.6453 17.5255 17.5255 17.7207 17.7207 18.7229 18.7229 20.5961 20.5961 21.2012 21.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 3895 PWs) bands (ev): -75.6388 -75.6388 -75.6307 -75.6307 -41.3506 -41.3506 -41.3288 -41.3288 -39.6300 -39.6300 -39.6128 -39.6128 -39.6052 -39.6052 -39.5877 -39.5877 4.5924 4.5924 8.3018 8.3018 8.4154 8.4154 8.6666 8.6666 8.7469 8.7469 8.8263 8.8263 10.7908 10.7908 12.0738 12.0738 12.1105 12.1105 12.9873 12.9873 13.6359 13.6359 14.6533 14.6533 14.6991 14.6991 14.7703 14.7703 15.3729 15.3729 15.8406 15.8406 16.7176 16.7176 16.7393 16.7393 16.8543 16.8543 18.1990 18.1990 19.8429 19.8429 22.8261 22.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3868 PWs) bands (ev): -75.6367 -75.6367 -75.6310 -75.6310 -41.3476 -41.3476 -41.3316 -41.3316 -39.6292 -39.6292 -39.6111 -39.6111 -39.6069 -39.6069 -39.5884 -39.5884 5.1986 5.1986 8.2650 8.2650 8.3977 8.3977 8.6662 8.6662 8.7455 8.7455 8.8438 8.8438 10.2789 10.2789 12.2068 12.2068 12.3660 12.3660 12.4693 12.4693 13.6824 13.6824 14.3080 14.3080 14.5048 14.5048 14.5994 14.5994 15.3150 15.3150 15.5153 15.5153 15.7314 15.7314 16.4365 16.4365 16.5727 16.5727 18.5090 18.5090 20.3948 20.3948 22.8691 22.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3863 PWs) bands (ev): -75.6349 -75.6349 -75.6326 -75.6326 -41.3436 -41.3436 -41.3358 -41.3358 -39.6255 -39.6255 -39.6167 -39.6167 -39.6013 -39.6013 -39.5923 -39.5923 5.8647 5.8647 8.2478 8.2478 8.3898 8.3898 8.7024 8.7024 8.7143 8.7143 8.8944 8.8944 9.5340 9.5340 11.5744 11.5744 12.5748 12.5748 12.7475 12.7475 13.7988 13.7988 14.1717 14.1717 14.2659 14.2659 14.6608 14.6608 14.9570 14.9570 15.0920 15.0920 15.2282 15.2282 16.4510 16.4510 16.5640 16.5640 18.7795 18.7795 21.9923 21.9924 22.6023 22.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5613 ( 3867 PWs) bands (ev): -75.6342 -75.6342 -75.6335 -75.6335 -41.3406 -41.3406 -41.3389 -41.3389 -39.6213 -39.6213 -39.6193 -39.6193 -39.5987 -39.5987 -39.5968 -39.5968 6.0111 6.0111 8.1965 8.1965 8.4123 8.4123 8.6198 8.6198 8.7337 8.7337 8.9492 8.9492 9.4037 9.4037 11.1151 11.1151 12.8264 12.8264 13.0185 13.0185 13.7675 13.7675 14.1634 14.1634 14.2085 14.2085 14.6955 14.6955 14.9728 14.9728 15.0189 15.0189 15.1081 15.1081 16.3829 16.3829 16.8518 16.8518 18.8920 18.8920 21.9914 21.9914 22.4597 22.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3845 PWs) bands (ev): -75.6342 -75.6342 -75.6322 -75.6322 -41.3452 -41.3452 -41.3337 -41.3337 -39.6239 -39.6239 -39.6110 -39.6110 -39.6067 -39.6067 -39.5937 -39.5937 5.4420 5.4420 8.2645 8.2645 8.4087 8.4087 8.5895 8.5895 8.7292 8.7292 8.8420 8.8420 9.8367 9.8367 11.3171 11.3171 12.9840 12.9840 13.2154 13.2154 13.5157 13.5157 14.2461 14.2461 14.4773 14.4773 14.7677 14.7677 14.9468 14.9468 15.1414 15.1414 15.6811 15.6811 16.3842 16.3842 17.4698 17.4698 18.9874 18.9874 20.9596 20.9596 22.1324 22.1325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 3851 PWs) bands (ev): -75.6367 -75.6367 -75.6303 -75.6303 -41.3486 -41.3486 -41.3301 -41.3301 -39.6239 -39.6239 -39.6147 -39.6147 -39.6029 -39.6029 -39.5935 -39.5935 4.7714 4.7714 8.3566 8.3566 8.3994 8.3994 8.6473 8.6473 8.7302 8.7302 8.7939 8.7939 9.9771 9.9771 11.9932 11.9932 12.6194 12.6194 13.5018 13.5018 13.5276 13.5276 14.5094 14.5094 14.8523 14.8523 14.8602 14.8602 15.1403 15.1403 15.1942 15.1942 15.9528 15.9528 17.1643 17.1643 18.4376 18.4376 18.8729 18.8729 20.1017 20.1017 21.0248 21.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3846 PWs) bands (ev): -75.6355 -75.6355 -75.6313 -75.6313 -41.3456 -41.3456 -41.3330 -41.3330 -39.6164 -39.6164 -39.6157 -39.6157 -39.6020 -39.6020 -39.6013 -39.6013 5.2048 5.2048 8.2509 8.2509 8.3711 8.3711 8.5824 8.5824 8.7205 8.7205 8.7771 8.7771 9.2773 9.2773 12.7439 12.7439 12.7461 12.7461 13.5551 13.5551 13.5912 13.5912 14.4858 14.4858 14.6901 14.6901 14.7169 14.7169 14.9121 14.9121 14.9836 14.9836 15.0292 15.0292 18.5531 18.5531 18.6303 18.6303 18.6441 18.6441 19.9032 19.9032 19.9703 19.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3855 PWs) bands (ev): -75.6364 -75.6364 -75.6308 -75.6308 -41.3471 -41.3471 -41.3317 -41.3317 -39.6237 -39.6237 -39.6116 -39.6116 -39.6061 -39.6061 -39.5939 -39.5939 5.0491 5.0491 8.2959 8.2959 8.3932 8.3932 8.6440 8.6440 8.7263 8.7263 8.8036 8.8036 9.6804 9.6804 12.4750 12.4750 12.4967 12.4967 13.1888 13.1888 13.6652 13.6652 14.5131 14.5131 14.6158 14.6158 14.6762 14.6762 15.1180 15.1180 15.2517 15.2517 15.4635 15.4635 17.4727 17.4727 17.5513 17.5513 18.8166 18.8166 20.7564 20.7565 21.3451 21.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3868 PWs) bands (ev): -75.6367 -75.6367 -75.6310 -75.6310 -41.3476 -41.3476 -41.3316 -41.3316 -39.6292 -39.6292 -39.6111 -39.6111 -39.6069 -39.6069 -39.5884 -39.5884 5.1986 5.1986 8.2650 8.2650 8.3977 8.3977 8.6662 8.6662 8.7455 8.7455 8.8438 8.8438 10.2789 10.2789 12.2068 12.2068 12.3660 12.3660 12.4693 12.4693 13.6824 13.6824 14.3080 14.3080 14.5048 14.5048 14.5994 14.5994 15.3150 15.3150 15.5153 15.5153 15.7314 15.7314 16.4365 16.4365 16.5727 16.5727 18.5090 18.5090 20.3948 20.3948 22.8691 22.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3872 PWs) bands (ev): -75.6359 -75.6359 -75.6320 -75.6320 -41.3470 -41.3470 -41.3326 -41.3326 -39.6317 -39.6317 -39.6156 -39.6156 -39.6025 -39.6025 -39.5859 -39.5859 5.5890 5.5890 8.3286 8.3286 8.3815 8.3815 8.6762 8.6762 8.7591 8.7591 8.8785 8.8785 10.3995 10.3995 11.4929 11.4929 12.4252 12.4252 12.4746 12.4746 13.6789 13.6789 14.0105 14.0105 14.4254 14.4254 14.4923 14.4923 15.3673 15.3673 15.4670 15.4670 15.4950 15.4950 15.8383 15.8383 16.2727 16.2727 18.3153 18.3153 19.7066 19.7066 24.8172 24.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4330-0.7655 ( 3873 PWs) bands (ev): -75.6357 -75.6357 -75.6323 -75.6323 -41.3450 -41.3450 -41.3349 -41.3349 -39.6306 -39.6306 -39.6193 -39.6193 -39.5990 -39.5990 -39.5872 -39.5872 6.0066 6.0066 8.3574 8.3574 8.4977 8.4977 8.7258 8.7258 8.8232 8.8232 8.9476 8.9476 9.9540 9.9540 10.7154 10.7154 12.4481 12.4481 12.6686 12.6686 13.7378 13.7378 13.9542 13.9542 14.3555 14.3555 14.5209 14.5209 14.9753 14.9753 15.0417 15.0417 15.3367 15.3367 15.9586 15.9586 16.2155 16.2155 18.5837 18.5837 20.2049 20.2049 24.8534 24.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3871 PWs) bands (ev): -75.6346 -75.6346 -75.6333 -75.6333 -41.3422 -41.3422 -41.3376 -41.3376 -39.6263 -39.6263 -39.6212 -39.6212 -39.5970 -39.5970 -39.5918 -39.5918 6.1793 6.1793 8.3191 8.3191 8.4853 8.4853 8.6944 8.6944 8.7875 8.7875 9.2711 9.2711 9.8743 9.8743 9.9450 9.9450 12.4655 12.4655 12.8775 12.8775 13.8943 13.8943 14.0868 14.0868 14.1424 14.1424 14.7282 14.7282 14.7663 14.7663 14.9571 14.9571 15.2327 15.2327 16.2020 16.2020 16.2238 16.2238 18.7817 18.7817 21.8528 21.8528 23.8811 23.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0366 0.0366 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3867 PWs) bands (ev): -75.6342 -75.6342 -75.6335 -75.6335 -41.3406 -41.3406 -41.3389 -41.3389 -39.6213 -39.6213 -39.6193 -39.6193 -39.5987 -39.5987 -39.5968 -39.5968 6.0111 6.0111 8.1965 8.1965 8.4123 8.4123 8.6198 8.6198 8.7337 8.7337 8.9492 8.9492 9.4037 9.4037 11.1151 11.1151 12.8264 12.8264 13.0185 13.0185 13.7675 13.7675 14.1634 14.1634 14.2085 14.2085 14.6955 14.6955 14.9728 14.9728 15.0189 15.0189 15.1081 15.1081 16.3829 16.3829 16.8518 16.8518 18.8920 18.8920 21.9914 21.9914 22.4597 22.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3847 PWs) bands (ev): -75.6346 -75.6346 -75.6320 -75.6320 -41.3433 -41.3433 -41.3355 -41.3355 -39.6194 -39.6194 -39.6105 -39.6105 -39.6072 -39.6072 -39.5983 -39.5983 5.5986 5.5986 8.1098 8.1098 8.3783 8.3783 8.5747 8.5747 8.7147 8.7147 8.8158 8.8158 9.2390 9.2390 12.2802 12.2802 13.0164 13.0164 13.3517 13.3517 13.5255 13.5255 14.3349 14.3349 14.4907 14.4907 14.6366 14.6366 14.8206 14.8206 14.9583 14.9583 15.1371 15.1371 17.2191 17.2191 17.9030 17.9030 19.0408 19.0408 20.3607 20.3607 20.8208 20.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3828 PWs) bands (ev): -75.6328 -75.6328 -75.6328 -75.6328 -41.3394 -41.3394 -41.3391 -41.3391 -39.6092 -39.6092 -39.6092 -39.6092 -39.6087 -39.6087 -39.6081 -39.6081 5.8009 5.8009 7.7856 7.7856 8.3608 8.3608 8.5235 8.5235 8.7060 8.7060 8.7842 8.7842 9.0755 9.0755 13.0473 13.0473 13.0550 13.0550 13.5032 13.5032 13.5610 13.5610 14.3782 14.3782 14.5244 14.5244 14.5559 14.5559 14.5819 14.5819 14.7548 14.7548 14.7888 14.7888 18.5811 18.5811 18.5943 18.5943 18.7468 18.7468 19.7165 19.7165 19.7604 19.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3846 PWs) bands (ev): -75.6338 -75.6338 -75.6327 -75.6327 -41.3416 -41.3416 -41.3373 -41.3373 -39.6179 -39.6179 -39.6130 -39.6130 -39.6047 -39.6047 -39.5998 -39.5998 5.7994 5.7994 7.9792 7.9792 8.3721 8.3721 8.5795 8.5795 8.7055 8.7055 8.8171 8.8171 9.1378 9.1378 12.5654 12.5654 12.9166 12.9166 13.1343 13.1343 13.6751 13.6751 14.3238 14.3238 14.3927 14.3927 14.6660 14.6660 14.7092 14.7092 14.9320 14.9320 14.9830 14.9830 17.3227 17.3227 17.6243 17.6243 18.9795 18.9795 20.5955 20.5955 20.9624 20.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3863 PWs) bands (ev): -75.6349 -75.6349 -75.6326 -75.6326 -41.3436 -41.3436 -41.3358 -41.3358 -39.6255 -39.6255 -39.6167 -39.6167 -39.6013 -39.6013 -39.5923 -39.5923 5.8647 5.8647 8.2478 8.2478 8.3898 8.3898 8.7024 8.7024 8.7143 8.7143 8.8944 8.8944 9.5340 9.5340 11.5744 11.5744 12.5748 12.5748 12.7475 12.7475 13.7988 13.7988 14.1717 14.1717 14.2659 14.2659 14.6608 14.6608 14.9570 14.9570 15.0920 15.0920 15.2282 15.2282 16.4510 16.4510 16.5640 16.5640 18.7795 18.7795 21.9923 21.9924 22.6021 22.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6634 ( 3873 PWs) bands (ev): -75.6357 -75.6357 -75.6323 -75.6323 -41.3450 -41.3450 -41.3349 -41.3349 -39.6306 -39.6306 -39.6193 -39.6193 -39.5990 -39.5990 -39.5872 -39.5872 6.0066 6.0066 8.3574 8.3574 8.4977 8.4977 8.7258 8.7258 8.8232 8.8232 8.9476 8.9476 9.9540 9.9540 10.7154 10.7154 12.4481 12.4481 12.6686 12.6686 13.7378 13.7378 13.9542 13.9542 14.3555 14.3555 14.5209 14.5209 14.9753 14.9753 15.0417 15.0417 15.3367 15.3367 15.9586 15.9586 16.2155 16.2155 18.5837 18.5837 20.2049 20.2049 24.8534 24.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3892 PWs) bands (ev): -75.6358 -75.6358 -75.6333 -75.6333 -41.3458 -41.3458 -41.3345 -41.3345 -39.6327 -39.6327 -39.6201 -39.6201 -39.5984 -39.5984 -39.5854 -39.5854 6.0853 6.0853 8.3612 8.3612 8.6119 8.6119 8.7677 8.7677 8.9010 8.9010 9.1554 9.1554 9.4216 9.4216 10.7622 10.7622 12.6213 12.6213 12.6847 12.6847 13.6956 13.6956 13.7714 13.7714 14.4116 14.4116 14.4858 14.4858 14.8529 14.8529 14.9090 14.9090 15.3665 15.3665 15.8273 15.8273 16.1975 16.1975 18.3743 18.3743 19.6633 19.6633 26.4431 26.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0503 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3846 PWs) bands (ev): -75.6375 -75.6375 -75.6292 -75.6292 -41.3514 -41.3514 -41.3269 -41.3269 -39.6272 -39.6272 -39.6180 -39.6180 -39.5993 -39.5993 -39.5898 -39.5898 4.2863 4.2863 8.3678 8.3678 8.4201 8.4201 8.6871 8.6871 8.7435 8.7435 8.7913 8.7913 10.6641 10.6641 12.0499 12.0499 12.1173 12.1173 13.3989 13.3989 13.6187 13.6187 14.8288 14.8288 14.9236 14.9236 15.0201 15.0201 15.3389 15.3389 15.6737 15.6737 16.6453 16.6453 17.5255 17.5255 17.7207 17.7207 18.7229 18.7229 20.5961 20.5961 21.2012 21.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3849 PWs) bands (ev): -75.6380 -75.6380 -75.6291 -75.6291 -41.3525 -41.3525 -41.3259 -41.3259 -39.6263 -39.6263 -39.6212 -39.6212 -39.5959 -39.5959 -39.5908 -39.5908 4.0944 4.0944 8.4004 8.4004 8.4179 8.4179 8.7092 8.7092 8.7432 8.7432 8.7733 8.7733 10.8215 10.8215 11.8460 11.8460 12.1694 12.1694 13.5437 13.5437 13.5775 13.5775 14.8972 14.8972 15.0633 15.0633 15.2044 15.2044 15.4247 15.4247 15.5881 15.5881 16.9198 16.9198 17.4341 17.4341 18.4176 18.4176 19.1540 19.1540 20.3350 20.3350 21.3242 21.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 3851 PWs) bands (ev): -75.6369 -75.6369 -75.6300 -75.6300 -41.3486 -41.3486 -41.3301 -41.3301 -39.6270 -39.6270 -39.6118 -39.6118 -39.6059 -39.6059 -39.5903 -39.5903 4.8270 4.8270 8.3129 8.3129 8.4093 8.4093 8.6573 8.6573 8.7353 8.7353 8.8129 8.8129 10.2962 10.2962 11.8695 11.8695 12.5317 12.5317 13.0878 13.0878 13.6452 13.6452 14.5235 14.5235 14.6394 14.6394 14.7901 14.7901 15.2696 15.2696 15.3937 15.3937 16.3037 16.3037 16.5746 16.5746 17.2748 17.2748 18.9928 18.9928 20.9186 20.9186 21.0653 21.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 3862 PWs) bands (ev): -75.6351 -75.6351 -75.6323 -75.6323 -41.3448 -41.3448 -41.3345 -41.3345 -39.6245 -39.6245 -39.6130 -39.6130 -39.6051 -39.6051 -39.5932 -39.5932 5.5667 5.5667 8.2354 8.2354 8.3942 8.3942 8.6327 8.6327 8.7221 8.7221 8.8508 8.8508 9.6627 9.6627 11.7613 11.7613 12.5588 12.5588 13.0600 13.0600 13.7064 13.7064 14.2836 14.2836 14.3535 14.3535 14.7035 14.7035 14.9627 14.9627 15.1763 15.1763 15.4116 15.4116 16.5595 16.5595 16.9061 16.9061 19.5745 19.5745 20.4872 20.4872 22.3520 22.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 3874 PWs) bands (ev): -75.6341 -75.6341 -75.6340 -75.6340 -41.3398 -41.3398 -41.3397 -41.3397 -39.6198 -39.6198 -39.6195 -39.6195 -39.5986 -39.5986 -39.5984 -39.5984 6.0086 6.0086 8.1335 8.1335 8.3887 8.3887 8.6379 8.6379 8.7092 8.7092 8.9256 8.9256 9.2221 9.2221 11.8123 11.8123 12.2874 12.2874 13.2845 13.2845 13.7708 13.7708 14.1808 14.1808 14.2356 14.2356 14.7615 14.7615 14.7867 14.7867 15.0084 15.0084 15.0813 15.0813 16.6347 16.6347 16.7509 16.7509 19.7451 19.7451 20.3041 20.3041 22.9520 22.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3855 PWs) bands (ev): -75.6364 -75.6364 -75.6308 -75.6308 -41.3471 -41.3471 -41.3317 -41.3317 -39.6237 -39.6237 -39.6116 -39.6116 -39.6061 -39.6061 -39.5939 -39.5939 5.0491 5.0491 8.2959 8.2959 8.3932 8.3932 8.6440 8.6440 8.7263 8.7263 8.8036 8.8036 9.6804 9.6804 12.4750 12.4750 12.4967 12.4967 13.1888 13.1888 13.6652 13.6652 14.5131 14.5131 14.6158 14.6158 14.6762 14.6762 15.1180 15.1180 15.2517 15.2517 15.4635 15.4635 17.4727 17.4727 17.5513 17.5513 18.8166 18.8166 20.7564 20.7565 21.3451 21.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3851 PWs) bands (ev): -75.6367 -75.6367 -75.6303 -75.6303 -41.3486 -41.3486 -41.3301 -41.3301 -39.6239 -39.6239 -39.6147 -39.6147 -39.6029 -39.6029 -39.5935 -39.5935 4.7714 4.7714 8.3566 8.3566 8.3994 8.3994 8.6473 8.6473 8.7302 8.7302 8.7939 8.7939 9.9771 9.9771 11.9932 11.9932 12.6194 12.6194 13.5018 13.5018 13.5276 13.5276 14.5094 14.5094 14.8523 14.8523 14.8602 14.8602 15.1403 15.1403 15.1941 15.1941 15.9528 15.9528 17.1643 17.1643 18.4376 18.4376 18.8729 18.8729 20.1017 20.1017 21.0248 21.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3851 PWs) bands (ev): -75.6369 -75.6369 -75.6300 -75.6300 -41.3486 -41.3486 -41.3301 -41.3301 -39.6270 -39.6270 -39.6118 -39.6118 -39.6059 -39.6059 -39.5903 -39.5903 4.8270 4.8270 8.3129 8.3129 8.4093 8.4093 8.6573 8.6573 8.7353 8.7353 8.8129 8.8129 10.2962 10.2962 11.8695 11.8695 12.5317 12.5317 13.0878 13.0878 13.6452 13.6452 14.5235 14.5235 14.6394 14.6394 14.7901 14.7901 15.2696 15.2696 15.3937 15.3937 16.3037 16.3037 16.5746 16.5746 17.2748 17.2748 18.9928 18.9928 20.9186 20.9186 21.0653 21.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 3868 PWs) bands (ev): -75.6367 -75.6367 -75.6310 -75.6310 -41.3476 -41.3476 -41.3316 -41.3316 -39.6292 -39.6292 -39.6111 -39.6111 -39.6069 -39.6069 -39.5884 -39.5884 5.1986 5.1986 8.2650 8.2650 8.3977 8.3977 8.6662 8.6662 8.7455 8.7455 8.8438 8.8438 10.2789 10.2789 12.2068 12.2068 12.3660 12.3660 12.4693 12.4693 13.6824 13.6824 14.3080 14.3080 14.5048 14.5048 14.5994 14.5994 15.3150 15.3150 15.5153 15.5153 15.7314 15.7314 16.4365 16.4365 16.5727 16.5727 18.5090 18.5090 20.3948 20.3948 22.8691 22.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3846 PWs) bands (ev): -75.6351 -75.6351 -75.6313 -75.6313 -41.3450 -41.3450 -41.3341 -41.3341 -39.6286 -39.6286 -39.6163 -39.6163 -39.6015 -39.6015 -39.5889 -39.5889 5.7442 5.7442 8.3105 8.3105 8.3915 8.3915 8.6935 8.6935 8.7465 8.7465 8.8789 8.8789 10.0722 10.0722 11.5499 11.5499 11.8456 11.8456 12.9282 12.9282 13.7473 13.7473 14.1142 14.1142 14.3559 14.3559 14.5686 14.5686 15.0983 15.0983 15.3067 15.3067 15.3531 15.3531 16.1067 16.1067 16.3428 16.3428 19.0218 19.0218 20.6772 20.6772 22.5189 22.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3860 PWs) bands (ev): -75.6344 -75.6344 -75.6328 -75.6328 -41.3418 -41.3418 -41.3377 -41.3377 -39.6254 -39.6254 -39.6208 -39.6208 -39.5973 -39.5973 -39.5924 -39.5924 6.1399 6.1399 8.3184 8.3184 8.4404 8.4404 8.7101 8.7101 8.7417 8.7417 9.1368 9.1368 9.6669 9.6669 10.7950 10.7950 11.6453 11.6453 13.2849 13.2849 13.8929 13.8929 14.0759 14.0759 14.1989 14.1989 14.6539 14.6539 14.8258 14.8258 14.9887 14.9887 15.2328 15.2328 16.1933 16.1933 16.2446 16.2446 19.5290 19.5290 21.8827 21.8827 22.0927 22.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0671 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3855 PWs) bands (ev): -75.6337 -75.6337 -75.6332 -75.6332 -41.3414 -41.3414 -41.3380 -41.3380 -39.6236 -39.6236 -39.6199 -39.6199 -39.5981 -39.5981 -39.5942 -39.5942 6.0571 6.0571 8.2758 8.2758 8.4239 8.4239 8.6522 8.6522 8.7351 8.7351 9.0069 9.0069 9.7571 9.7571 10.7832 10.7832 11.9761 11.9761 13.3291 13.3291 13.8695 13.8695 14.1053 14.1053 14.1841 14.1841 14.6646 14.6646 14.9633 14.9633 15.0412 15.0412 15.1784 15.1784 16.2137 16.2137 16.4448 16.4448 19.8412 19.8412 21.0726 21.0726 23.0305 23.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 3862 PWs) bands (ev): -75.6351 -75.6351 -75.6323 -75.6323 -41.3448 -41.3448 -41.3345 -41.3345 -39.6245 -39.6245 -39.6130 -39.6130 -39.6051 -39.6051 -39.5932 -39.5932 5.5667 5.5667 8.2354 8.2354 8.3942 8.3942 8.6327 8.6327 8.7221 8.7221 8.8508 8.8508 9.6627 9.6627 11.7613 11.7613 12.5588 12.5588 13.0600 13.0600 13.7064 13.7064 14.2836 14.2836 14.3535 14.3535 14.7035 14.7035 14.9627 14.9627 15.1763 15.1763 15.4116 15.4116 16.5595 16.5595 16.9061 16.9061 19.5745 19.5745 20.4872 20.4872 22.3520 22.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 3846 PWs) bands (ev): -75.6338 -75.6338 -75.6327 -75.6327 -41.3416 -41.3416 -41.3373 -41.3373 -39.6179 -39.6179 -39.6130 -39.6130 -39.6047 -39.6047 -39.5998 -39.5998 5.7994 5.7994 7.9792 7.9792 8.3721 8.3721 8.5795 8.5795 8.7055 8.7055 8.8171 8.8171 9.1378 9.1378 12.5654 12.5654 12.9166 12.9166 13.1343 13.1343 13.6751 13.6751 14.3238 14.3238 14.3927 14.3927 14.6660 14.6660 14.7092 14.7092 14.9320 14.9320 14.9830 14.9830 17.3227 17.3227 17.6243 17.6243 18.9795 18.9795 20.5955 20.5955 20.9624 20.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3847 PWs) bands (ev): -75.6346 -75.6346 -75.6320 -75.6320 -41.3433 -41.3433 -41.3355 -41.3355 -39.6194 -39.6194 -39.6105 -39.6105 -39.6072 -39.6072 -39.5983 -39.5983 5.5986 5.5986 8.1098 8.1098 8.3783 8.3783 8.5747 8.5747 8.7147 8.7147 8.8158 8.8158 9.2390 9.2390 12.2802 12.2802 13.0164 13.0164 13.3517 13.3517 13.5255 13.5255 14.3349 14.3349 14.4907 14.4907 14.6366 14.6366 14.8206 14.8206 14.9583 14.9583 15.1371 15.1371 17.2191 17.2191 17.9030 17.9030 19.0408 19.0408 20.3607 20.3607 20.8208 20.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3862 PWs) bands (ev): -75.6351 -75.6351 -75.6323 -75.6323 -41.3448 -41.3448 -41.3345 -41.3345 -39.6245 -39.6245 -39.6130 -39.6130 -39.6051 -39.6051 -39.5932 -39.5932 5.5667 5.5667 8.2354 8.2354 8.3942 8.3942 8.6327 8.6327 8.7221 8.7221 8.8508 8.8508 9.6627 9.6627 11.7613 11.7613 12.5588 12.5588 13.0600 13.0600 13.7064 13.7064 14.2836 14.2836 14.3535 14.3535 14.7035 14.7035 14.9627 14.9627 15.1763 15.1763 15.4116 15.4116 16.5595 16.5595 16.9061 16.9061 19.5745 19.5745 20.4872 20.4872 22.3520 22.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 3846 PWs) bands (ev): -75.6351 -75.6351 -75.6313 -75.6313 -41.3450 -41.3450 -41.3341 -41.3341 -39.6286 -39.6286 -39.6163 -39.6163 -39.6015 -39.6015 -39.5889 -39.5889 5.7442 5.7442 8.3105 8.3105 8.3915 8.3915 8.6935 8.6935 8.7465 8.7465 8.8789 8.8789 10.0722 10.0722 11.5499 11.5499 11.8456 11.8456 12.9282 12.9282 13.7473 13.7473 14.1142 14.1142 14.3559 14.3559 14.5686 14.5686 15.0983 15.0983 15.3067 15.3067 15.3531 15.3531 16.1067 16.1067 16.3428 16.3428 19.0218 19.0218 20.6772 20.6772 22.5189 22.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3873 PWs) bands (ev): -75.6357 -75.6357 -75.6323 -75.6323 -41.3450 -41.3450 -41.3349 -41.3349 -39.6306 -39.6306 -39.6193 -39.6193 -39.5990 -39.5990 -39.5872 -39.5872 6.0066 6.0066 8.3574 8.3574 8.4977 8.4977 8.7258 8.7258 8.8232 8.8232 8.9476 8.9476 9.9540 9.9540 10.7154 10.7154 12.4481 12.4481 12.6686 12.6686 13.7378 13.7378 13.9542 13.9542 14.3555 14.3555 14.5209 14.5209 14.9753 14.9753 15.0417 15.0417 15.3367 15.3367 15.9586 15.9586 16.2155 16.2155 18.5837 18.5837 20.2049 20.2049 24.8534 24.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3858 PWs) bands (ev): -75.6346 -75.6346 -75.6324 -75.6324 -41.3437 -41.3437 -41.3359 -41.3359 -39.6295 -39.6295 -39.6207 -39.6207 -39.5974 -39.5974 -39.5883 -39.5883 6.1597 6.1597 8.3493 8.3493 8.5263 8.5263 8.7297 8.7297 8.8214 8.8214 9.3933 9.3933 9.6141 9.6141 10.4012 10.4012 11.8153 11.8153 13.1236 13.1236 13.7887 13.7887 13.9629 13.9629 14.3846 14.3846 14.5198 14.5198 14.7899 14.7899 14.9353 14.9353 15.3158 15.3158 15.9740 15.9740 16.1887 16.1887 19.0161 19.0161 20.5434 20.5434 23.7853 23.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0914 0.0914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3860 PWs) bands (ev): -75.6344 -75.6344 -75.6328 -75.6328 -41.3418 -41.3418 -41.3377 -41.3377 -39.6254 -39.6254 -39.6208 -39.6208 -39.5973 -39.5973 -39.5924 -39.5924 6.1399 6.1399 8.3184 8.3184 8.4404 8.4404 8.7101 8.7101 8.7417 8.7417 9.1368 9.1368 9.6669 9.6669 10.7950 10.7950 11.6453 11.6453 13.2849 13.2849 13.8929 13.8929 14.0759 14.0759 14.1989 14.1989 14.6539 14.6539 14.8258 14.8258 14.9887 14.9887 15.2328 15.2328 16.1933 16.1933 16.2446 16.2446 19.5290 19.5290 21.8827 21.8827 22.0927 22.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0671 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3874 PWs) bands (ev): -75.6341 -75.6341 -75.6340 -75.6340 -41.3398 -41.3398 -41.3397 -41.3397 -39.6198 -39.6198 -39.6195 -39.6195 -39.5986 -39.5986 -39.5984 -39.5984 6.0086 6.0086 8.1335 8.1335 8.3887 8.3887 8.6379 8.6379 8.7092 8.7092 8.9256 8.9256 9.2221 9.2221 11.8123 11.8123 12.2874 12.2874 13.2845 13.2845 13.7708 13.7708 14.1808 14.1808 14.2356 14.2356 14.7615 14.7615 14.7867 14.7867 15.0084 15.0084 15.0813 15.0813 16.6347 16.6347 16.7509 16.7509 19.7451 19.7451 20.3041 20.3041 22.9520 22.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3863 PWs) bands (ev): -75.6349 -75.6349 -75.6326 -75.6326 -41.3436 -41.3436 -41.3358 -41.3358 -39.6255 -39.6255 -39.6167 -39.6167 -39.6013 -39.6013 -39.5923 -39.5923 5.8647 5.8647 8.2478 8.2478 8.3898 8.3898 8.7024 8.7024 8.7143 8.7143 8.8944 8.8944 9.5340 9.5340 11.5744 11.5744 12.5748 12.5748 12.7475 12.7475 13.7988 13.7988 14.1717 14.1717 14.2659 14.2659 14.6608 14.6608 14.9570 14.9570 15.0920 15.0920 15.2282 15.2282 16.4510 16.4510 16.5640 16.5640 18.7795 18.7795 21.9923 21.9924 22.6021 22.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 3862 PWs) bands (ev): -75.6351 -75.6351 -75.6323 -75.6323 -41.3448 -41.3448 -41.3345 -41.3345 -39.6245 -39.6245 -39.6130 -39.6130 -39.6051 -39.6051 -39.5932 -39.5932 5.5667 5.5667 8.2354 8.2354 8.3942 8.3942 8.6327 8.6327 8.7221 8.7221 8.8508 8.8508 9.6627 9.6627 11.7613 11.7613 12.5588 12.5588 13.0600 13.0600 13.7064 13.7064 14.2836 14.2836 14.3535 14.3535 14.7035 14.7035 14.9627 14.9627 15.1763 15.1763 15.4116 15.4116 16.5595 16.5595 16.9061 16.9061 19.5745 19.5745 20.4872 20.4872 22.3520 22.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 3845 PWs) bands (ev): -75.6342 -75.6342 -75.6322 -75.6322 -41.3452 -41.3452 -41.3337 -41.3337 -39.6239 -39.6239 -39.6110 -39.6110 -39.6067 -39.6067 -39.5937 -39.5937 5.4420 5.4420 8.2645 8.2645 8.4087 8.4087 8.5895 8.5895 8.7292 8.7292 8.8420 8.8420 9.8367 9.8367 11.3171 11.3171 12.9840 12.9840 13.2154 13.2154 13.5157 13.5157 14.2461 14.2461 14.4773 14.4773 14.7677 14.7677 14.9468 14.9468 15.1414 15.1414 15.6811 15.6811 16.3842 16.3842 17.4698 17.4698 18.9874 18.9874 20.9596 20.9596 22.1324 22.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 3860 PWs) bands (ev): -75.6344 -75.6344 -75.6328 -75.6328 -41.3418 -41.3418 -41.3377 -41.3377 -39.6254 -39.6254 -39.6208 -39.6208 -39.5973 -39.5973 -39.5924 -39.5924 6.1399 6.1399 8.3184 8.3184 8.4404 8.4404 8.7101 8.7101 8.7417 8.7417 9.1368 9.1368 9.6669 9.6669 10.7950 10.7950 11.6453 11.6453 13.2849 13.2849 13.8929 13.8929 14.0759 14.0759 14.1989 14.1989 14.6539 14.6539 14.8258 14.8258 14.9887 14.9887 15.2328 15.2328 16.1933 16.1933 16.2446 16.2446 19.5290 19.5290 21.8827 21.8827 22.0927 22.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0671 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3852 PWs) bands (ev): -75.6334 -75.6334 -75.6334 -75.6334 -41.3398 -41.3398 -41.3397 -41.3397 -39.6239 -39.6239 -39.6238 -39.6238 -39.5940 -39.5940 -39.5940 -39.5940 6.2422 6.2422 8.3314 8.3314 8.4679 8.4679 8.7204 8.7204 8.7361 8.7361 9.3759 9.3759 10.1626 10.1626 10.5492 10.5492 10.5940 10.5940 13.5083 13.5083 13.9540 13.9540 13.9928 13.9928 14.3044 14.3044 14.5999 14.5999 14.6198 14.6198 14.9926 14.9926 15.2453 15.2453 16.1277 16.1277 16.1411 16.1411 20.7559 20.7559 21.0728 21.0728 22.8154 22.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8994 0.8994 0.7695 0.7695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3867 PWs) bands (ev): -75.6342 -75.6342 -75.6335 -75.6335 -41.3406 -41.3406 -41.3389 -41.3389 -39.6213 -39.6213 -39.6193 -39.6193 -39.5987 -39.5987 -39.5968 -39.5968 6.0111 6.0111 8.1965 8.1965 8.4123 8.4123 8.6198 8.6198 8.7337 8.7337 8.9492 8.9492 9.4037 9.4037 11.1151 11.1151 12.8264 12.8264 13.0185 13.0185 13.7675 13.7675 14.1634 14.1634 14.2085 14.2085 14.6955 14.6955 14.9728 14.9728 15.0189 15.0189 15.1081 15.1081 16.3829 16.3829 16.8518 16.8518 18.8920 18.8920 21.9914 21.9914 22.4597 22.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3874 PWs) bands (ev): -75.6341 -75.6341 -75.6340 -75.6340 -41.3398 -41.3398 -41.3397 -41.3397 -39.6198 -39.6198 -39.6195 -39.6195 -39.5986 -39.5986 -39.5984 -39.5984 6.0086 6.0086 8.1335 8.1335 8.3887 8.3887 8.6379 8.6379 8.7092 8.7092 8.9256 8.9256 9.2221 9.2221 11.8123 11.8123 12.2874 12.2874 13.2845 13.2845 13.7708 13.7708 14.1808 14.1808 14.2356 14.2356 14.7615 14.7615 14.7867 14.7867 15.0084 15.0084 15.0813 15.0813 16.6347 16.6347 16.7509 16.7509 19.7451 19.7451 20.3041 20.3041 22.9520 22.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3855 PWs) bands (ev): -75.6337 -75.6337 -75.6332 -75.6332 -41.3414 -41.3414 -41.3380 -41.3380 -39.6236 -39.6236 -39.6199 -39.6199 -39.5981 -39.5981 -39.5942 -39.5942 6.0571 6.0571 8.2758 8.2758 8.4239 8.4239 8.6522 8.6522 8.7351 8.7351 9.0069 9.0069 9.7571 9.7571 10.7832 10.7832 11.9761 11.9761 13.3291 13.3291 13.8695 13.8695 14.1053 14.1053 14.1841 14.1841 14.6646 14.6646 14.9633 14.9633 15.0412 15.0412 15.1784 15.1784 16.2137 16.2137 16.4448 16.4448 19.8412 19.8412 21.0726 21.0726 23.0305 23.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 3860 PWs) bands (ev): -75.6344 -75.6344 -75.6328 -75.6328 -41.3418 -41.3418 -41.3377 -41.3377 -39.6254 -39.6254 -39.6208 -39.6208 -39.5973 -39.5973 -39.5924 -39.5924 6.1399 6.1399 8.3184 8.3184 8.4404 8.4404 8.7101 8.7101 8.7417 8.7417 9.1368 9.1368 9.6669 9.6669 10.7950 10.7950 11.6453 11.6453 13.2849 13.2849 13.8929 13.8929 14.0759 14.0759 14.1989 14.1989 14.6539 14.6539 14.8258 14.8258 14.9887 14.9887 15.2328 15.2328 16.1933 16.1933 16.2446 16.2446 19.5290 19.5290 21.8827 21.8827 22.0927 22.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0671 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3871 PWs) bands (ev): -75.6346 -75.6346 -75.6333 -75.6333 -41.3422 -41.3422 -41.3376 -41.3376 -39.6263 -39.6263 -39.6212 -39.6212 -39.5970 -39.5970 -39.5918 -39.5918 6.1793 6.1793 8.3191 8.3191 8.4853 8.4853 8.6944 8.6944 8.7875 8.7875 9.2711 9.2711 9.8743 9.8743 9.9450 9.9450 12.4655 12.4655 12.8775 12.8775 13.8943 13.8943 14.0868 14.0868 14.1424 14.1424 14.7282 14.7282 14.7663 14.7663 14.9571 14.9571 15.2327 15.2327 16.2020 16.2020 16.2238 16.2238 18.7817 18.7817 21.8528 21.8528 23.8811 23.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0366 0.0366 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.1575 ev ! total energy = -722.22224689 Ry Harris-Foulkes estimate = -722.22224690 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.47756473 Ry hartree contribution = 230.55120655 Ry xc contribution = -112.20521532 Ry ewald contribution = -460.09053256 Ry smearing contrib. (-TS) = -0.00014085 Ry convergence has been achieved in 8 iterations Writing output data file ZnCo2Ge.save init_run : 2.72s CPU 2.91s WALL ( 1 calls) electrons : 68.95s CPU 72.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.57s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 59.31s CPU 62.06s WALL ( 9 calls) sum_band : 9.29s CPU 9.38s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.34s CPU 0.34s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 1235 calls) cegterg : 57.08s CPU 57.86s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.69s WALL ( 585 calls) addusdens : 0.10s CPU 0.11s WALL ( 9 calls) Called by *egterg: h_psi : 42.29s CPU 42.89s WALL ( 2034 calls) s_psi : 1.18s CPU 1.09s WALL ( 2034 calls) g_psi : 0.08s CPU 0.07s WALL ( 1384 calls) cdiaghg : 11.12s CPU 11.33s WALL ( 1904 calls) cegterg:over : 1.50s CPU 1.46s WALL ( 1384 calls) cegterg:upda : 1.10s CPU 1.11s WALL ( 1384 calls) cegterg:last : 0.46s CPU 0.51s WALL ( 585 calls) cdiaghg:chol : 0.58s CPU 0.66s WALL ( 1904 calls) cdiaghg:inve : 0.39s CPU 0.38s WALL ( 1904 calls) cdiaghg:para : 0.61s CPU 0.65s WALL ( 3808 calls) Called by h_psi: h_psi:vloc : 37.96s CPU 38.50s WALL ( 2034 calls) h_psi:vnl : 4.20s CPU 4.29s WALL ( 2034 calls) add_vuspsi : 2.07s CPU 2.15s WALL ( 2034 calls) General routines calbec : 2.76s CPU 2.78s WALL ( 2619 calls) fft : 0.03s CPU 0.04s WALL ( 173 calls) fftw : 43.10s CPU 43.75s WALL ( 431180 calls) Parallel routines fft_scatter : 13.68s CPU 13.92s WALL ( 431353 calls) PWSCF : 1m16.04s CPU 1m22.89s WALL This run was terminated on: 17:10:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=