Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:14:13 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 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 37 37 10 906 906 137 Max 38 38 11 910 910 143 Sum 1345 1345 379 32647 32647 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.8076 a.u. unit-cell volume = 336.5458 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 7.807639 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 Mn 15.00 54.93800 Mn( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 232, 70) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 908) G-vector shells 0.00 Mb ( 264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 232, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.29 Mb ( 136, 2, 70) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.99377, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 11.5 secs total energy = -827.57988330 Ry Harris-Foulkes estimate = -828.12529590 Ry estimated scf accuracy < 0.70016568 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 3.4 total cpu time spent up to now is 20.1 secs total energy = -826.55833247 Ry Harris-Foulkes estimate = -829.42042378 Ry estimated scf accuracy < 17.61670534 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.9 total cpu time spent up to now is 27.3 secs total energy = -827.67177032 Ry Harris-Foulkes estimate = -828.27146797 Ry estimated scf accuracy < 3.23851050 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.4 secs total energy = -827.90171465 Ry Harris-Foulkes estimate = -827.94873904 Ry estimated scf accuracy < 0.13922967 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.2 total cpu time spent up to now is 39.4 secs total energy = -827.92279295 Ry Harris-Foulkes estimate = -827.93304022 Ry estimated scf accuracy < 0.07524229 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 44.6 secs total energy = -827.92756746 Ry Harris-Foulkes estimate = -827.92888946 Ry estimated scf accuracy < 0.02135814 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 49.9 secs total energy = -827.92829494 Ry Harris-Foulkes estimate = -827.92829008 Ry estimated scf accuracy < 0.00010870 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.1 total cpu time spent up to now is 56.9 secs total energy = -827.92827988 Ry Harris-Foulkes estimate = -827.92831276 Ry estimated scf accuracy < 0.00071485 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.3 total cpu time spent up to now is 62.3 secs total energy = -827.92829191 Ry Harris-Foulkes estimate = -827.92829334 Ry estimated scf accuracy < 0.00002223 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 1.2 total cpu time spent up to now is 67.6 secs total energy = -827.92829281 Ry Harris-Foulkes estimate = -827.92829284 Ry estimated scf accuracy < 0.00000073 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.8 total cpu time spent up to now is 73.7 secs total energy = -827.92829285 Ry Harris-Foulkes estimate = -827.92829286 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 1.2 total cpu time spent up to now is 79.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -75.1986 -75.1986 -61.7333 -61.7333 -40.8930 -40.8930 -39.1607 -39.1607 -39.1607 -39.1607 -31.5475 -31.5475 -30.3485 -30.3485 -30.3485 -30.3485 1.4219 1.4219 1.4219 1.4219 1.4671 1.4671 1.4671 1.4671 1.8234 1.8234 1.9164 1.9164 1.9164 1.9164 2.0561 2.0561 2.1150 2.1150 2.1150 2.1150 4.9468 4.9468 12.5805 12.5805 12.6208 12.6208 12.6208 12.6208 14.2009 14.2009 14.2009 14.2009 16.2560 16.2560 16.2560 16.2560 16.3449 16.3449 16.8598 16.8598 16.9769 16.9769 16.9769 16.9769 20.5510 20.5510 20.6760 20.6760 20.6760 20.6760 21.6005 21.6005 21.8770 21.8770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0162 0.0162 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4047 PWs) bands (ev): -75.1996 -75.1996 -61.7374 -61.7374 -40.8933 -40.8933 -39.1611 -39.1611 -39.1609 -39.1609 -31.5477 -31.5477 -30.3490 -30.3490 -30.3487 -30.3487 1.4339 1.4339 1.4370 1.4370 1.4689 1.4689 1.4731 1.4731 1.8328 1.8328 1.9171 1.9171 1.9179 1.9179 2.0479 2.0479 2.0937 2.0937 2.0962 2.0962 5.2287 5.2287 11.9902 11.9902 12.7554 12.7554 12.7788 12.7788 14.1933 14.1933 14.1940 14.1940 15.9720 15.9720 16.1367 16.1367 16.1889 16.1889 16.7121 16.7121 16.7224 16.7224 17.5647 17.5647 18.6694 18.6694 20.2619 20.2619 20.3018 20.3018 21.2340 21.2340 21.4501 21.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.6962 0.6962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4062 PWs) bands (ev): -75.2001 -75.2001 -61.7393 -61.7393 -40.8936 -40.8936 -39.1614 -39.1614 -39.1610 -39.1610 -31.5483 -31.5483 -30.3500 -30.3500 -30.3489 -30.3489 1.4623 1.4623 1.4711 1.4711 1.4780 1.4780 1.4870 1.4870 1.8629 1.8629 1.9183 1.9183 1.9256 1.9256 2.0198 2.0198 2.0391 2.0391 2.0483 2.0483 6.0599 6.0599 10.6350 10.6350 13.1954 13.1954 13.2072 13.2072 14.2052 14.2052 14.2090 14.2090 15.4149 15.4149 15.7416 15.7416 15.7459 15.7459 16.2604 16.2604 16.2775 16.2775 16.6470 16.6470 19.0053 19.0053 19.8894 19.8894 19.9112 19.9112 20.7072 20.7072 20.8112 20.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0034 0.0034 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 0.5249 ( 4068 PWs) bands (ev): -75.2002 -75.2002 -61.7400 -61.7400 -40.8937 -40.8937 -39.1616 -39.1616 -39.1611 -39.1611 -31.5487 -31.5487 -30.3508 -30.3508 -30.3492 -30.3492 1.4881 1.4881 1.4936 1.4936 1.4965 1.4965 1.4971 1.4971 1.9124 1.9124 1.9319 1.9319 1.9481 1.9481 1.9708 1.9708 1.9757 1.9757 1.9920 1.9920 7.3682 7.3682 8.9873 8.9873 13.7400 13.7400 13.7605 13.7605 14.1848 14.1848 14.1871 14.1871 14.9712 14.9712 15.2050 15.2050 15.2390 15.2390 15.7031 15.7031 15.9714 15.9714 15.9976 15.9976 19.6350 19.6350 19.6644 19.6644 19.8723 19.8723 20.4313 20.4313 20.4712 20.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.0583 ( 4047 PWs) bands (ev): -75.1996 -75.1996 -61.7374 -61.7374 -40.8933 -40.8933 -39.1611 -39.1611 -39.1609 -39.1609 -31.5477 -31.5477 -30.3490 -30.3490 -30.3487 -30.3487 1.4339 1.4339 1.4370 1.4370 1.4689 1.4689 1.4731 1.4731 1.8328 1.8328 1.9171 1.9171 1.9179 1.9179 2.0479 2.0479 2.0937 2.0937 2.0962 2.0962 5.2287 5.2287 11.9902 11.9902 12.7554 12.7554 12.7788 12.7788 14.1933 14.1933 14.1940 14.1940 15.9720 15.9720 16.1367 16.1367 16.1889 16.1889 16.7121 16.7121 16.7224 16.7224 17.5647 17.5647 18.6694 18.6694 20.2619 20.2619 20.3018 20.3018 21.2340 21.2340 21.4501 21.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.6962 0.6962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4048 PWs) bands (ev): -75.1997 -75.1997 -61.7376 -61.7376 -40.8934 -40.8934 -39.1611 -39.1611 -39.1610 -39.1610 -31.5478 -31.5478 -30.3491 -30.3491 -30.3488 -30.3488 1.4277 1.4277 1.4495 1.4495 1.4658 1.4658 1.4762 1.4762 1.8353 1.8353 1.9168 1.9168 1.9200 1.9200 2.0470 2.0470 2.0656 2.0656 2.1139 2.1139 5.3236 5.3236 12.0041 12.0041 12.7304 12.7304 12.7564 12.7564 14.0878 14.0878 14.2393 14.2393 15.9583 15.9583 16.0146 16.0146 16.2360 16.2360 16.3076 16.3076 16.9658 16.9658 17.7671 17.7671 18.9326 18.9326 18.9675 18.9675 19.7752 19.7752 20.5699 20.5699 22.4021 22.4021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0672 0.0672 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4057 PWs) bands (ev): -75.2000 -75.2000 -61.7389 -61.7389 -40.8935 -40.8935 -39.1613 -39.1613 -39.1611 -39.1611 -31.5482 -31.5482 -30.3498 -30.3498 -30.3490 -30.3490 1.4436 1.4436 1.4679 1.4679 1.4786 1.4786 1.4852 1.4852 1.8565 1.8565 1.9159 1.9159 1.9285 1.9285 2.0128 2.0128 2.0303 2.0303 2.0936 2.0936 5.9749 5.9749 11.1237 11.1237 13.0135 13.0135 13.0345 13.0345 13.8591 13.8591 14.2943 14.2943 15.4510 15.4510 15.6560 15.6560 15.8045 15.8045 16.1796 16.1796 16.6636 16.6636 17.2314 17.2314 18.3848 18.3848 18.7575 18.7575 18.8432 18.8432 21.3177 21.3177 22.4385 22.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8195 0.8195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4066 PWs) bands (ev): -75.2002 -75.2002 -61.7400 -61.7400 -40.8937 -40.8937 -39.1616 -39.1616 -39.1611 -39.1611 -31.5486 -31.5486 -30.3506 -30.3506 -30.3493 -30.3493 1.4699 1.4699 1.4818 1.4818 1.4918 1.4918 1.5015 1.5015 1.8961 1.8961 1.9152 1.9152 1.9505 1.9505 1.9604 1.9604 1.9944 1.9944 2.0436 2.0436 7.1301 7.1301 9.7103 9.7103 13.3763 13.3763 13.4556 13.4556 13.5036 13.5036 14.3827 14.3827 15.0094 15.0094 15.1807 15.1807 15.4696 15.4696 15.9640 15.9640 16.1356 16.1356 16.1822 16.1822 18.3444 18.3444 18.3610 18.3610 19.5446 19.5446 22.0156 22.0156 22.1280 22.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.7893 0.7893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4065 PWs) bands (ev): -75.2002 -75.2002 -61.7398 -61.7398 -40.8937 -40.8937 -39.1616 -39.1616 -39.1612 -39.1612 -31.5487 -31.5487 -30.3508 -30.3508 -30.3494 -30.3494 1.4823 1.4823 1.4870 1.4870 1.4999 1.4999 1.5024 1.5024 1.9184 1.9184 1.9261 1.9261 1.9443 1.9443 1.9567 1.9567 1.9914 1.9914 1.9938 1.9938 8.1087 8.1087 8.6423 8.6423 13.0339 13.0339 13.7146 13.7146 13.9000 13.9000 14.2235 14.2235 14.9901 14.9901 15.0669 15.0669 15.2593 15.2593 15.8062 15.8062 15.9653 15.9653 16.0471 16.0471 18.1417 18.1417 18.5741 18.5741 19.8244 19.8244 21.4165 21.4165 21.7961 21.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 4059 PWs) bands (ev): -75.2000 -75.2000 -61.7391 -61.7391 -40.8936 -40.8936 -39.1615 -39.1615 -39.1610 -39.1610 -31.5485 -31.5485 -30.3504 -30.3504 -30.3492 -30.3492 1.4627 1.4627 1.4799 1.4799 1.4924 1.4924 1.4958 1.4958 1.8828 1.8828 1.9177 1.9177 1.9371 1.9371 1.9864 1.9864 2.0055 2.0055 2.0471 2.0471 6.6915 6.6915 10.2022 10.2022 12.7955 12.7955 13.6132 13.6132 14.0562 14.0562 14.0903 14.0903 15.0518 15.0518 15.5188 15.5188 15.5565 15.5565 15.9941 15.9941 16.0670 16.0670 16.6580 16.6580 18.0275 18.0275 19.1286 19.1286 19.9775 19.9775 20.4353 20.4353 21.7887 21.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4059 PWs) bands (ev): -75.2000 -75.2000 -61.7391 -61.7391 -40.8935 -40.8935 -39.1612 -39.1612 -39.1611 -39.1611 -31.5481 -31.5481 -30.3495 -30.3495 -30.3489 -30.3489 1.4420 1.4420 1.4647 1.4647 1.4707 1.4707 1.4823 1.4823 1.8485 1.8485 1.9176 1.9176 1.9220 1.9220 2.0349 2.0349 2.0448 2.0448 2.0874 2.0874 5.6956 5.6956 11.3766 11.3766 12.7431 12.7431 13.0840 13.0840 14.1405 14.1405 14.1977 14.1977 15.5778 15.5778 15.8467 15.8467 16.1587 16.1587 16.1815 16.1815 16.5047 16.5047 17.8701 17.8701 18.0462 18.0462 19.0646 19.0646 20.1063 20.1063 20.5298 20.5298 22.0929 22.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.7984 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4062 PWs) bands (ev): -75.2001 -75.2001 -61.7393 -61.7393 -40.8936 -40.8936 -39.1614 -39.1614 -39.1610 -39.1610 -31.5483 -31.5483 -30.3500 -30.3500 -30.3489 -30.3489 1.4623 1.4623 1.4711 1.4711 1.4780 1.4780 1.4870 1.4870 1.8629 1.8629 1.9183 1.9183 1.9256 1.9256 2.0198 2.0198 2.0391 2.0391 2.0483 2.0483 6.0599 6.0599 10.6350 10.6350 13.1954 13.1954 13.2072 13.2072 14.2052 14.2052 14.2090 14.2090 15.4149 15.4149 15.7417 15.7417 15.7459 15.7459 16.2604 16.2604 16.2775 16.2775 16.6470 16.6470 19.0053 19.0053 19.8894 19.8894 19.9112 19.9112 20.7072 20.7072 20.8112 20.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0034 0.0034 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 0.3299 0.0583 ( 4057 PWs) bands (ev): -75.2000 -75.2000 -61.7389 -61.7389 -40.8935 -40.8935 -39.1613 -39.1613 -39.1611 -39.1611 -31.5482 -31.5482 -30.3498 -30.3498 -30.3490 -30.3490 1.4436 1.4436 1.4679 1.4679 1.4786 1.4786 1.4852 1.4852 1.8565 1.8565 1.9159 1.9159 1.9285 1.9285 2.0128 2.0128 2.0303 2.0303 2.0936 2.0936 5.9749 5.9749 11.1237 11.1237 13.0135 13.0135 13.0345 13.0345 13.8591 13.8591 14.2943 14.2943 15.4510 15.4510 15.6560 15.6560 15.8045 15.8045 16.1796 16.1796 16.6636 16.6636 17.2314 17.2314 18.3848 18.3848 18.7575 18.7575 18.8432 18.8432 21.3177 21.3177 22.4385 22.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8194 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4064 PWs) bands (ev): -75.2003 -75.2003 -61.7401 -61.7401 -40.8937 -40.8937 -39.1615 -39.1615 -39.1612 -39.1612 -31.5484 -31.5484 -30.3501 -30.3501 -30.3492 -30.3492 1.4399 1.4399 1.4580 1.4580 1.4832 1.4832 1.4957 1.4957 1.8650 1.8650 1.9140 1.9140 1.9404 1.9404 1.9688 1.9688 2.0314 2.0314 2.1129 2.1129 6.4426 6.4426 11.1202 11.1202 13.1031 13.1031 13.1166 13.1166 13.1467 13.1467 14.3440 14.3440 15.1192 15.1192 15.4257 15.4257 15.4877 15.4877 16.2211 16.2211 16.9449 16.9449 17.1891 17.1891 17.2254 17.2254 17.7495 17.7495 18.9288 18.9288 20.4747 20.4747 24.0387 24.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1777 0.1777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4058 PWs) bands (ev): -75.2001 -75.2001 -61.7394 -61.7394 -40.8937 -40.8937 -39.1616 -39.1616 -39.1613 -39.1613 -31.5487 -31.5487 -30.3505 -30.3505 -30.3495 -30.3495 1.4530 1.4530 1.4617 1.4617 1.4792 1.4792 1.5094 1.5094 1.8885 1.8885 1.9088 1.9088 1.9327 1.9327 1.9594 1.9594 2.0159 2.0159 2.0939 2.0939 7.4215 7.4215 10.4445 10.4445 12.1704 12.1704 13.1858 13.1858 13.4664 13.4664 14.4367 14.4367 14.8165 14.8165 15.1259 15.1259 15.3123 15.3123 16.1619 16.1619 16.3104 16.3104 16.3465 16.3465 17.2722 17.2722 17.5058 17.5058 19.4779 19.4779 21.1941 21.1941 24.2009 24.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.0003 0.0003 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 0.3299-0.6415 ( 4079 PWs) bands (ev): -75.2006 -75.2006 -61.7416 -61.7416 -40.8939 -40.8939 -39.1618 -39.1618 -39.1614 -39.1614 -31.5489 -31.5489 -30.3508 -30.3508 -30.3498 -30.3498 1.4706 1.4706 1.4726 1.4726 1.4842 1.4842 1.5086 1.5086 1.9036 1.9036 1.9139 1.9139 1.9242 1.9242 1.9840 1.9840 1.9887 1.9887 2.0472 2.0472 8.7441 8.7441 9.2015 9.2015 11.5008 11.5008 13.1300 13.1300 13.8121 13.8121 14.5718 14.5718 14.7829 14.7829 14.9371 14.9371 15.2867 15.2867 15.9675 15.9675 16.0090 16.0090 16.0802 16.0802 17.4022 17.4022 17.5287 17.5287 19.7292 19.7292 23.1840 23.1840 23.4906 23.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4073 PWs) bands (ev): -75.2004 -75.2004 -61.7408 -61.7408 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3506 -30.3506 -30.3497 -30.3497 1.4656 1.4656 1.4825 1.4825 1.4977 1.4977 1.5027 1.5027 1.9028 1.9028 1.9144 1.9144 1.9480 1.9480 1.9589 1.9589 2.0039 2.0039 2.0234 2.0234 7.8047 7.8047 9.8059 9.8059 11.7211 11.7211 13.5046 13.5046 13.9790 13.9790 14.1408 14.1408 14.9369 14.9369 15.1079 15.1079 15.4175 15.4175 15.9335 15.9335 15.9948 15.9948 16.3876 16.3876 17.3544 17.3544 18.0701 18.0701 19.8342 19.8342 22.0598 22.0598 23.1446 23.1446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.2916 ( 4059 PWs) bands (ev): -75.2000 -75.2000 -61.7391 -61.7391 -40.8936 -40.8936 -39.1615 -39.1615 -39.1610 -39.1610 -31.5485 -31.5485 -30.3504 -30.3504 -30.3492 -30.3492 1.4627 1.4627 1.4799 1.4799 1.4924 1.4924 1.4958 1.4958 1.8828 1.8828 1.9177 1.9177 1.9371 1.9371 1.9864 1.9864 2.0055 2.0055 2.0471 2.0471 6.6915 6.6915 10.2022 10.2022 12.7955 12.7955 13.6132 13.6132 14.0562 14.0562 14.0903 14.0903 15.0518 15.0518 15.5188 15.5188 15.5565 15.5565 15.9941 15.9941 16.0670 16.0670 16.6580 16.6580 18.0275 18.0275 19.1286 19.1286 19.9775 19.9775 20.4353 20.4353 21.7887 21.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4068 PWs) bands (ev): -75.2002 -75.2002 -61.7400 -61.7400 -40.8937 -40.8937 -39.1616 -39.1616 -39.1611 -39.1611 -31.5487 -31.5487 -30.3508 -30.3508 -30.3492 -30.3492 1.4881 1.4881 1.4936 1.4936 1.4965 1.4965 1.4971 1.4971 1.9124 1.9124 1.9319 1.9319 1.9481 1.9481 1.9708 1.9708 1.9757 1.9757 1.9920 1.9920 7.3682 7.3682 8.9873 8.9873 13.7400 13.7400 13.7605 13.7605 14.1848 14.1848 14.1871 14.1871 14.9712 14.9712 15.2050 15.2050 15.2390 15.2390 15.7031 15.7031 15.9714 15.9714 15.9976 15.9976 19.6350 19.6350 19.6644 19.6644 19.8723 19.8723 20.4313 20.4313 20.4712 20.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.0000 ( 4066 PWs) bands (ev): -75.2002 -75.2002 -61.7400 -61.7400 -40.8937 -40.8937 -39.1616 -39.1616 -39.1611 -39.1611 -31.5486 -31.5486 -30.3506 -30.3506 -30.3493 -30.3493 1.4699 1.4699 1.4818 1.4818 1.4918 1.4918 1.5015 1.5015 1.8961 1.8961 1.9152 1.9152 1.9505 1.9505 1.9604 1.9604 1.9944 1.9944 2.0436 2.0436 7.1301 7.1301 9.7103 9.7103 13.3763 13.3763 13.4556 13.4556 13.5036 13.5036 14.3827 14.3827 15.0094 15.0094 15.1807 15.1807 15.4696 15.4696 15.9640 15.9640 16.1356 16.1356 16.1822 16.1822 18.3444 18.3444 18.3610 18.3610 19.5446 19.5446 22.0156 22.0156 22.1280 22.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.7894 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4058 PWs) bands (ev): -75.2001 -75.2001 -61.7394 -61.7394 -40.8937 -40.8937 -39.1616 -39.1616 -39.1613 -39.1613 -31.5487 -31.5487 -30.3505 -30.3505 -30.3495 -30.3495 1.4530 1.4530 1.4617 1.4617 1.4792 1.4792 1.5094 1.5094 1.8885 1.8885 1.9088 1.9088 1.9327 1.9327 1.9594 1.9594 2.0159 2.0159 2.0939 2.0939 7.4215 7.4215 10.4445 10.4445 12.1704 12.1704 13.1858 13.1858 13.4664 13.4664 14.4367 14.4367 14.8165 14.8165 15.1259 15.1259 15.3123 15.3123 16.1619 16.1619 16.3104 16.3104 16.3465 16.3465 17.2722 17.2722 17.5058 17.5058 19.4779 19.4779 21.1941 21.1941 24.2009 24.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.0003 0.0003 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 0.4949 0.3499 ( 4084 PWs) bands (ev): -75.2008 -75.2008 -61.7425 -61.7425 -40.8940 -40.8940 -39.1619 -39.1619 -39.1615 -39.1615 -31.5488 -31.5488 -30.3509 -30.3509 -30.3496 -30.3496 1.4484 1.4484 1.4487 1.4487 1.4677 1.4677 1.5161 1.5161 1.8908 1.8908 1.9074 1.9074 1.9128 1.9128 1.9693 1.9693 2.0244 2.0244 2.1139 2.1139 8.1917 8.1917 10.6191 10.6191 10.8640 10.8640 13.6009 13.6009 13.6381 13.6381 14.4273 14.4273 14.4309 14.4309 15.0073 15.0073 15.0769 15.0769 16.0768 16.0768 16.1167 16.1167 16.2205 16.2205 16.9479 16.9479 17.2915 17.2915 19.3952 19.3952 20.4559 20.4559 26.2909 26.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9978 0.9978 0.1841 0.1841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4091 PWs) bands (ev): -75.2010 -75.2010 -61.7431 -61.7431 -40.8941 -40.8941 -39.1619 -39.1619 -39.1615 -39.1615 -31.5489 -31.5489 -30.3509 -30.3509 -30.3498 -30.3498 1.4567 1.4567 1.4577 1.4577 1.4652 1.4652 1.5158 1.5158 1.9026 1.9026 1.9037 1.9037 1.9086 1.9086 1.9790 1.9790 2.0123 2.0123 2.0952 2.0952 8.9749 8.9749 10.2037 10.2037 10.2958 10.2958 13.1825 13.1825 13.7682 13.7682 14.5150 14.5150 14.7510 14.7510 14.8830 14.8830 15.0559 15.0559 15.9121 15.9121 15.9548 15.9548 16.1912 16.1912 17.0516 17.0516 17.2834 17.2834 19.6385 19.6385 21.0896 21.0896 25.5056 25.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6594 0.6594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4079 PWs) bands (ev): -75.2006 -75.2006 -61.7416 -61.7416 -40.8939 -40.8939 -39.1618 -39.1618 -39.1614 -39.1614 -31.5489 -31.5489 -30.3508 -30.3508 -30.3498 -30.3498 1.4706 1.4706 1.4726 1.4726 1.4842 1.4842 1.5086 1.5086 1.9036 1.9036 1.9139 1.9139 1.9242 1.9242 1.9840 1.9840 1.9887 1.9887 2.0472 2.0472 8.7441 8.7441 9.2015 9.2015 11.5008 11.5008 13.1300 13.1300 13.8121 13.8121 14.5718 14.5718 14.7829 14.7829 14.9371 14.9371 15.2867 15.2867 15.9675 15.9675 16.0090 16.0090 16.0802 16.0802 17.4022 17.4022 17.5287 17.5287 19.7292 19.7292 23.1840 23.1840 23.4906 23.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4065 PWs) bands (ev): -75.2002 -75.2002 -61.7398 -61.7398 -40.8937 -40.8937 -39.1616 -39.1616 -39.1612 -39.1612 -31.5487 -31.5487 -30.3508 -30.3508 -30.3494 -30.3494 1.4823 1.4823 1.4870 1.4870 1.4999 1.4999 1.5024 1.5024 1.9184 1.9184 1.9261 1.9261 1.9443 1.9443 1.9567 1.9567 1.9914 1.9914 1.9938 1.9938 8.1087 8.1087 8.6423 8.6423 13.0339 13.0339 13.7146 13.7146 13.9000 13.9000 14.2235 14.2235 14.9901 14.9901 15.0669 15.0669 15.2593 15.2593 15.8062 15.8062 15.9653 15.9653 16.0471 16.0471 18.1417 18.1417 18.5741 18.5741 19.8244 19.8244 21.4165 21.4165 21.7961 21.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.1750 ( 4057 PWs) bands (ev): -75.2000 -75.2000 -61.7389 -61.7389 -40.8935 -40.8935 -39.1613 -39.1613 -39.1611 -39.1611 -31.5482 -31.5482 -30.3498 -30.3498 -30.3490 -30.3490 1.4436 1.4436 1.4679 1.4679 1.4786 1.4786 1.4852 1.4852 1.8565 1.8565 1.9159 1.9159 1.9285 1.9285 2.0128 2.0128 2.0303 2.0303 2.0936 2.0936 5.9749 5.9749 11.1237 11.1237 13.0135 13.0135 13.0345 13.0345 13.8591 13.8591 14.2943 14.2943 15.4510 15.4510 15.6560 15.6560 15.8045 15.8045 16.1796 16.1796 16.6636 16.6636 17.2314 17.2314 18.3848 18.3848 18.7575 18.7575 18.8432 18.8432 21.3177 21.3177 22.4385 22.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8195 0.8195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4059 PWs) bands (ev): -75.2000 -75.2000 -61.7391 -61.7391 -40.8935 -40.8935 -39.1612 -39.1612 -39.1611 -39.1611 -31.5481 -31.5481 -30.3495 -30.3495 -30.3489 -30.3489 1.4420 1.4420 1.4647 1.4647 1.4707 1.4707 1.4823 1.4823 1.8485 1.8485 1.9176 1.9176 1.9220 1.9220 2.0349 2.0349 2.0448 2.0448 2.0874 2.0874 5.6956 5.6956 11.3766 11.3766 12.7431 12.7431 13.0840 13.0840 14.1405 14.1405 14.1977 14.1977 15.5778 15.5778 15.8467 15.8467 16.1587 16.1587 16.1815 16.1815 16.5047 16.5047 17.8701 17.8701 18.0462 18.0462 19.0646 19.0646 20.1063 20.1063 20.5298 20.5298 22.0929 22.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.7984 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4060 PWs) bands (ev): -75.2001 -75.2001 -61.7394 -61.7394 -40.8937 -40.8937 -39.1615 -39.1615 -39.1612 -39.1612 -31.5485 -31.5485 -30.3503 -30.3503 -30.3493 -30.3493 1.4535 1.4535 1.4707 1.4707 1.4881 1.4881 1.5002 1.5002 1.8800 1.8800 1.9131 1.9131 1.9439 1.9439 1.9648 1.9648 2.0145 2.0145 2.0774 2.0774 6.7924 6.7924 10.5692 10.5692 12.6545 12.6545 13.2830 13.2830 13.5593 13.5593 14.3471 14.3471 15.0086 15.0086 15.4089 15.4089 15.4803 15.4803 16.1350 16.1350 16.2012 16.2012 16.9291 16.9291 17.3744 17.3744 18.0880 18.0880 19.8659 19.8659 21.5997 21.5997 22.0532 22.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.4818 0.4818 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 = 0.1429 0.2474-0.6999 ( 4069 PWs) bands (ev): -75.2003 -75.2003 -61.7404 -61.7404 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3497 -30.3497 1.4687 1.4687 1.4791 1.4791 1.4915 1.4915 1.5052 1.5052 1.9067 1.9067 1.9098 1.9098 1.9420 1.9420 1.9608 1.9608 1.9993 1.9993 2.0362 2.0362 8.0557 8.0557 9.4990 9.4990 12.3348 12.3348 12.6445 12.6445 14.0898 14.0898 14.3943 14.3943 14.9046 14.9046 15.0115 15.0115 15.3435 15.3435 15.9548 15.9548 16.0232 16.0232 16.1967 16.1967 17.4311 17.4311 17.7792 17.7792 20.6265 20.6265 21.1956 21.1956 23.5828 23.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5633 0.5633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4066 PWs) bands (ev): -75.2002 -75.2002 -61.7400 -61.7400 -40.8937 -40.8937 -39.1616 -39.1616 -39.1611 -39.1611 -31.5486 -31.5486 -30.3506 -30.3506 -30.3493 -30.3493 1.4699 1.4699 1.4818 1.4818 1.4918 1.4918 1.5015 1.5015 1.8961 1.8961 1.9152 1.9152 1.9505 1.9505 1.9604 1.9604 1.9944 1.9944 2.0436 2.0436 7.1301 7.1301 9.7103 9.7103 13.3763 13.3763 13.4556 13.4556 13.5036 13.5036 14.3827 14.3827 15.0094 15.0094 15.1807 15.1807 15.4696 15.4696 15.9640 15.9640 16.1356 16.1356 16.1822 16.1822 18.3444 18.3444 18.3610 18.3610 19.5446 19.5446 22.0156 22.0156 22.1280 22.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.7894 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4059 PWs) bands (ev): -75.2000 -75.2000 -61.7391 -61.7391 -40.8936 -40.8936 -39.1615 -39.1615 -39.1610 -39.1610 -31.5485 -31.5485 -30.3504 -30.3504 -30.3492 -30.3492 1.4627 1.4627 1.4799 1.4799 1.4924 1.4924 1.4958 1.4958 1.8828 1.8828 1.9177 1.9177 1.9371 1.9371 1.9864 1.9864 2.0055 2.0055 2.0471 2.0471 6.6915 6.6915 10.2022 10.2022 12.7955 12.7955 13.6132 13.6132 14.0562 14.0562 14.0903 14.0903 15.0518 15.0518 15.5188 15.5188 15.5565 15.5565 15.9941 15.9941 16.0670 16.0670 16.6580 16.6580 18.0275 18.0275 19.1286 19.1286 19.9775 19.9775 20.4353 20.4353 21.7887 21.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4060 PWs) bands (ev): -75.2001 -75.2001 -61.7394 -61.7394 -40.8937 -40.8937 -39.1615 -39.1615 -39.1612 -39.1612 -31.5485 -31.5485 -30.3503 -30.3503 -30.3493 -30.3493 1.4535 1.4535 1.4707 1.4707 1.4881 1.4881 1.5002 1.5002 1.8800 1.8800 1.9131 1.9131 1.9439 1.9439 1.9648 1.9648 2.0145 2.0145 2.0774 2.0774 6.7924 6.7924 10.5692 10.5692 12.6545 12.6545 13.2830 13.2830 13.5593 13.5593 14.3471 14.3471 15.0086 15.0086 15.4089 15.4089 15.4803 15.4803 16.1350 16.1350 16.2012 16.2012 16.9291 16.9291 17.3744 17.3744 18.0880 18.0880 19.8659 19.8659 21.5997 21.5997 22.0532 22.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.4818 0.4818 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 = 0.1429 0.4124 0.2916 ( 4058 PWs) bands (ev): -75.2001 -75.2001 -61.7394 -61.7394 -40.8937 -40.8937 -39.1616 -39.1616 -39.1613 -39.1613 -31.5487 -31.5487 -30.3505 -30.3505 -30.3495 -30.3495 1.4530 1.4530 1.4617 1.4617 1.4792 1.4792 1.5094 1.5094 1.8885 1.8885 1.9088 1.9088 1.9327 1.9327 1.9594 1.9594 2.0159 2.0159 2.0939 2.0939 7.4215 7.4215 10.4445 10.4445 12.1704 12.1704 13.1858 13.1858 13.4664 13.4664 14.4367 14.4367 14.8165 14.8165 15.1259 15.1259 15.3123 15.3123 16.1619 16.1619 16.3104 16.3104 16.3465 16.3465 17.2722 17.2722 17.5058 17.5058 19.4779 19.4779 21.1941 21.1941 24.2009 24.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.0003 0.0003 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 = 0.1429 0.4124-0.7582 ( 4061 PWs) bands (ev): -75.2001 -75.2001 -61.7396 -61.7396 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3498 -30.3498 1.4595 1.4595 1.4667 1.4667 1.4724 1.4724 1.5122 1.5122 1.9015 1.9015 1.9042 1.9042 1.9205 1.9205 1.9747 1.9747 2.0074 2.0074 2.0784 2.0784 8.4742 8.4742 10.1168 10.1168 11.1890 11.1890 12.4673 12.4673 14.0715 14.0715 14.5195 14.5195 14.8069 14.8069 14.9777 14.9777 15.1177 15.1177 15.9863 15.9863 16.0300 16.0300 16.1948 16.1948 17.0937 17.0937 17.4119 17.4119 20.1158 20.1158 21.5495 21.5495 23.3974 23.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5991 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4078 PWs) bands (ev): -75.2006 -75.2006 -61.7415 -61.7415 -40.8939 -40.8939 -39.1618 -39.1618 -39.1615 -39.1615 -31.5489 -31.5489 -30.3507 -30.3507 -30.3500 -30.3500 1.4666 1.4666 1.4703 1.4703 1.4896 1.4896 1.5028 1.5028 1.9012 1.9012 1.9048 1.9048 1.9409 1.9409 1.9646 1.9646 2.0157 2.0157 2.0389 2.0389 9.2528 9.2528 9.3839 9.3839 11.0830 11.0830 12.1180 12.1180 14.3552 14.3552 14.6121 14.6121 14.7477 14.7477 14.8907 14.8907 15.1679 15.1679 15.8907 15.8907 16.0486 16.0486 16.0804 16.0804 17.1583 17.1583 17.4438 17.4438 20.6461 20.6461 22.3197 22.3197 23.3388 23.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4069 PWs) bands (ev): -75.2003 -75.2003 -61.7404 -61.7404 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3497 -30.3497 1.4687 1.4687 1.4791 1.4791 1.4915 1.4915 1.5052 1.5052 1.9067 1.9067 1.9098 1.9098 1.9420 1.9420 1.9608 1.9608 1.9993 1.9993 2.0362 2.0362 8.0557 8.0557 9.4990 9.4990 12.3348 12.3348 12.6445 12.6445 14.0898 14.0898 14.3943 14.3943 14.9046 14.9046 15.0115 15.0115 15.3435 15.3435 15.9548 15.9548 16.0232 16.0232 16.1967 16.1967 17.4311 17.4311 17.7792 17.7792 20.6265 20.6265 21.1956 21.1956 23.5828 23.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5633 0.5633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4065 PWs) bands (ev): -75.2002 -75.2002 -61.7398 -61.7398 -40.8937 -40.8937 -39.1616 -39.1616 -39.1612 -39.1612 -31.5487 -31.5487 -30.3508 -30.3508 -30.3494 -30.3494 1.4823 1.4823 1.4870 1.4870 1.4999 1.4999 1.5024 1.5024 1.9184 1.9184 1.9261 1.9261 1.9443 1.9443 1.9567 1.9567 1.9914 1.9914 1.9938 1.9938 8.1087 8.1087 8.6423 8.6423 13.0339 13.0339 13.7146 13.7146 13.9000 13.9000 14.2235 14.2235 14.9901 14.9901 15.0669 15.0669 15.2593 15.2593 15.8062 15.8062 15.9653 15.9653 16.0471 16.0471 18.1417 18.1417 18.5741 18.5741 19.8244 19.8244 21.4165 21.4165 21.7961 21.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.4666 ( 4069 PWs) bands (ev): -75.2003 -75.2003 -61.7404 -61.7404 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3497 -30.3497 1.4687 1.4687 1.4791 1.4791 1.4915 1.4915 1.5052 1.5052 1.9067 1.9067 1.9098 1.9098 1.9420 1.9420 1.9608 1.9608 1.9993 1.9993 2.0362 2.0362 8.0557 8.0557 9.4990 9.4990 12.3348 12.3348 12.6445 12.6445 14.0898 14.0898 14.3943 14.3943 14.9046 14.9046 15.0115 15.0115 15.3435 15.3435 15.9548 15.9548 16.0232 16.0232 16.1967 16.1967 17.4311 17.4311 17.7792 17.7792 20.6265 20.6265 21.1956 21.1956 23.5828 23.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5634 0.5634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4061 PWs) bands (ev): -75.2001 -75.2001 -61.7396 -61.7396 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3498 -30.3498 1.4595 1.4595 1.4667 1.4667 1.4724 1.4724 1.5122 1.5122 1.9015 1.9015 1.9042 1.9042 1.9205 1.9205 1.9747 1.9747 2.0074 2.0074 2.0784 2.0784 8.4742 8.4742 10.1168 10.1168 11.1890 11.1890 12.4673 12.4673 14.0715 14.0715 14.5195 14.5195 14.8069 14.8069 14.9777 14.9777 15.1177 15.1177 15.9863 15.9863 16.0300 16.0300 16.1947 16.1947 17.0937 17.0937 17.4119 17.4119 20.1158 20.1158 21.5495 21.5495 23.3974 23.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5991 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4091 PWs) bands (ev): -75.2010 -75.2010 -61.7431 -61.7431 -40.8941 -40.8941 -39.1619 -39.1619 -39.1615 -39.1615 -31.5489 -31.5489 -30.3509 -30.3509 -30.3498 -30.3498 1.4567 1.4567 1.4577 1.4577 1.4652 1.4652 1.5158 1.5158 1.9026 1.9026 1.9037 1.9037 1.9086 1.9086 1.9790 1.9790 2.0123 2.0123 2.0952 2.0952 8.9749 8.9749 10.2037 10.2037 10.2958 10.2958 13.1825 13.1825 13.7682 13.7682 14.5150 14.5150 14.7510 14.7510 14.8830 14.8830 15.0559 15.0559 15.9121 15.9121 15.9548 15.9548 16.1912 16.1912 17.0516 17.0516 17.2834 17.2834 19.6385 19.6385 21.0896 21.0896 25.5056 25.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6594 0.6594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4079 PWs) bands (ev): -75.2006 -75.2006 -61.7416 -61.7416 -40.8939 -40.8939 -39.1618 -39.1618 -39.1614 -39.1614 -31.5489 -31.5489 -30.3508 -30.3508 -30.3498 -30.3498 1.4706 1.4706 1.4726 1.4726 1.4842 1.4842 1.5086 1.5086 1.9036 1.9036 1.9139 1.9139 1.9242 1.9242 1.9840 1.9840 1.9887 1.9887 2.0472 2.0472 8.7441 8.7441 9.2015 9.2015 11.5008 11.5008 13.1300 13.1300 13.8121 13.8121 14.5718 14.5718 14.7829 14.7829 14.9371 14.9371 15.2867 15.2867 15.9675 15.9675 16.0090 16.0090 16.0802 16.0802 17.4022 17.4022 17.5287 17.5287 19.7292 19.7292 23.1840 23.1840 23.4906 23.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4069 PWs) bands (ev): -75.2003 -75.2003 -61.7404 -61.7404 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3507 -30.3507 -30.3497 -30.3497 1.4687 1.4687 1.4791 1.4791 1.4915 1.4915 1.5052 1.5052 1.9067 1.9067 1.9098 1.9098 1.9420 1.9420 1.9608 1.9608 1.9993 1.9993 2.0362 2.0362 8.0557 8.0557 9.4990 9.4990 12.3348 12.3348 12.6445 12.6445 14.0898 14.0898 14.3943 14.3943 14.9046 14.9046 15.0115 15.0115 15.3435 15.3435 15.9548 15.9548 16.0232 16.0232 16.1967 16.1967 17.4311 17.4311 17.7792 17.7792 20.6265 20.6265 21.1956 21.1956 23.5828 23.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5634 0.5634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4073 PWs) bands (ev): -75.2004 -75.2004 -61.7408 -61.7408 -40.8938 -40.8938 -39.1617 -39.1617 -39.1613 -39.1613 -31.5488 -31.5488 -30.3506 -30.3506 -30.3497 -30.3497 1.4656 1.4656 1.4825 1.4825 1.4977 1.4977 1.5027 1.5027 1.9028 1.9028 1.9144 1.9144 1.9480 1.9480 1.9589 1.9589 2.0039 2.0039 2.0234 2.0234 7.8047 7.8047 9.8059 9.8059 11.7211 11.7211 13.5046 13.5046 13.9790 13.9790 14.1408 14.1408 14.9369 14.9369 15.1079 15.1079 15.4175 15.4175 15.9335 15.9335 15.9948 15.9948 16.3876 16.3876 17.3544 17.3544 18.0701 18.0701 19.8342 19.8342 22.0598 22.0598 23.1446 23.1446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598-0.2916 ( 4078 PWs) bands (ev): -75.2006 -75.2006 -61.7415 -61.7415 -40.8939 -40.8939 -39.1618 -39.1618 -39.1615 -39.1615 -31.5489 -31.5489 -30.3507 -30.3507 -30.3500 -30.3500 1.4666 1.4666 1.4703 1.4703 1.4896 1.4896 1.5028 1.5028 1.9012 1.9012 1.9048 1.9048 1.9409 1.9409 1.9646 1.9646 2.0157 2.0157 2.0389 2.0389 9.2528 9.2528 9.3839 9.3839 11.0830 11.0830 12.1180 12.1180 14.3552 14.3552 14.6121 14.6121 14.7477 14.7477 14.8907 14.8907 15.1679 15.1679 15.8907 15.8907 16.0486 16.0486 16.0804 16.0804 17.1583 17.1583 17.4438 17.4438 20.6461 20.6461 22.3197 22.3197 23.3388 23.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2002 ev ! total energy = -827.92829285 Ry Harris-Foulkes estimate = -827.92829286 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.90247115 Ry hartree contribution = 235.40488399 Ry xc contribution = -139.10699617 Ry ewald contribution = -558.32297214 Ry smearing contrib. (-TS) = -0.00073739 Ry convergence has been achieved in 12 iterations Writing output data file MnGa2Co.save init_run : 2.21s CPU 2.48s WALL ( 1 calls) electrons : 72.16s CPU 75.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.12s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.30s CPU 63.97s WALL ( 12 calls) sum_band : 10.24s CPU 10.43s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.59s CPU 0.60s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 1100 calls) cegterg : 58.81s CPU 59.62s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.18s WALL ( 528 calls) addusdens : 0.14s CPU 0.15s WALL ( 12 calls) Called by *egterg: h_psi : 42.20s CPU 42.71s WALL ( 1734 calls) s_psi : 1.56s CPU 1.57s WALL ( 1734 calls) g_psi : 0.07s CPU 0.07s WALL ( 1162 calls) cdiaghg : 11.70s CPU 11.96s WALL ( 1690 calls) cegterg:over : 1.68s CPU 1.67s WALL ( 1162 calls) cegterg:upda : 1.21s CPU 1.21s WALL ( 1162 calls) cegterg:last : 0.54s CPU 0.58s WALL ( 528 calls) cdiaghg:chol : 0.67s CPU 0.71s WALL ( 1690 calls) cdiaghg:inve : 0.36s CPU 0.41s WALL ( 1690 calls) cdiaghg:para : 0.72s CPU 0.76s WALL ( 3380 calls) Called by h_psi: h_psi:vloc : 36.99s CPU 37.59s WALL ( 1734 calls) h_psi:vnl : 5.10s CPU 4.99s WALL ( 1734 calls) add_vuspsi : 2.72s CPU 2.62s WALL ( 1734 calls) General routines calbec : 3.09s CPU 3.16s WALL ( 2262 calls) fft : 0.06s CPU 0.05s WALL ( 243 calls) fftw : 42.32s CPU 43.19s WALL ( 424292 calls) Parallel routines fft_scatter : 13.34s CPU 13.72s WALL ( 424535 calls) PWSCF : 1m17.99s CPU 1m24.85s WALL This run was terminated on: 17:15:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=