Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:46 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 113 41 11 9467 2133 315 Max 114 42 12 9473 2158 324 Sum 4069 1507 421 340853 77339 11549 bravais-lattice index = 14 lattice parameter (alat) = 8.2279 a.u. unit-cell volume = 785.6181 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.227867 celldm(2)= 1.000000 celldm(3)= 1.628617 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.628617 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614018 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1535044), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3070089), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1535044), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3070089), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1535044), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3070089), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1535044), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3070089), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1535044), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3070089), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1535044), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3070089), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1535044), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3070089), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1535044), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3070089), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1535044), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3070089), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1535044), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3070089), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1535044), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1535044), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1535044), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1535044), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1535044), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 340853 G-vectors FFT dimensions: ( 80, 80, 125) Smooth grid: 77339 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 580, 110) NL pseudopotentials 1.10 Mb ( 290, 248) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.07 Mb ( 9469) G-vector shells 0.03 Mb ( 4109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.89 Mb ( 580, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 91.99750, renormalised to 92.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 23.9 secs total energy = -949.06173238 Ry Harris-Foulkes estimate = -949.90099191 Ry estimated scf accuracy < 1.05961448 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.6 total cpu time spent up to now is 44.5 secs total energy = -949.10361529 Ry Harris-Foulkes estimate = -950.21137217 Ry estimated scf accuracy < 2.60085453 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.8 total cpu time spent up to now is 60.7 secs total energy = -949.63041968 Ry Harris-Foulkes estimate = -949.63544058 Ry estimated scf accuracy < 0.01284793 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 4.6 total cpu time spent up to now is 84.1 secs total energy = -949.63929554 Ry Harris-Foulkes estimate = -949.63996644 Ry estimated scf accuracy < 0.00157953 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.1 total cpu time spent up to now is 98.9 secs total energy = -949.63934889 Ry Harris-Foulkes estimate = -949.63960970 Ry estimated scf accuracy < 0.00107711 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 2.3 total cpu time spent up to now is 112.3 secs total energy = -949.63946237 Ry Harris-Foulkes estimate = -949.63958080 Ry estimated scf accuracy < 0.00071789 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 124.5 secs total energy = -949.63951753 Ry Harris-Foulkes estimate = -949.63951883 Ry estimated scf accuracy < 0.00000313 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 4.3 total cpu time spent up to now is 148.6 secs total energy = -949.63952277 Ry Harris-Foulkes estimate = -949.63952382 Ry estimated scf accuracy < 0.00000380 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 161.9 secs total energy = -949.63952275 Ry Harris-Foulkes estimate = -949.63952300 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-10, avg # of iterations = 2.1 total cpu time spent up to now is 176.1 secs total energy = -949.63952279 Ry Harris-Foulkes estimate = -949.63952284 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.9 total cpu time spent up to now is 191.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9693 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2912 -82.2912 -82.2905 -82.2905 -82.2745 -82.2745 -82.2745 -82.2745 -82.2744 -82.2744 -82.2744 -82.2744 -63.0248 -63.0248 -63.0088 -63.0088 -62.9174 -62.9174 -62.9014 -62.9014 -33.0485 -33.0485 -33.0088 -33.0088 -32.8104 -32.8104 -32.7653 -32.7653 -22.3945 -22.3945 -22.3546 -22.3546 -22.2026 -22.2026 -22.0029 -22.0029 -21.9880 -21.9880 -21.7824 -21.7824 -21.6790 -21.6790 -21.6392 -21.6392 6.1089 6.1089 8.4045 8.4045 9.3142 9.3142 11.4780 11.4780 11.5223 11.5223 11.9094 11.9094 12.0400 12.0400 12.1286 12.1286 12.4754 12.4754 12.5770 12.5770 12.8682 12.8682 13.0971 13.0971 13.1143 13.1143 13.2515 13.2515 13.9041 13.9041 13.9276 13.9276 14.3669 14.3669 14.7490 14.7490 15.1319 15.1319 15.3110 15.3110 16.7157 16.7157 16.9739 16.9739 17.3134 17.3134 18.5391 18.5391 18.6513 18.6513 19.7504 19.7504 19.8716 19.8716 19.8776 19.8776 21.1834 21.1834 21.8279 21.8279 22.6566 22.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1535 ( 9692 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2911 -82.2911 -82.2906 -82.2906 -82.2745 -82.2745 -82.2745 -82.2745 -82.2744 -82.2744 -82.2744 -82.2744 -63.0227 -63.0227 -63.0115 -63.0115 -62.9147 -62.9147 -62.9035 -62.9035 -33.0435 -33.0435 -33.0157 -33.0157 -32.8028 -32.8028 -32.7711 -32.7711 -22.3889 -22.3889 -22.3607 -22.3607 -22.1865 -22.1865 -22.0744 -22.0744 -21.9157 -21.9157 -21.7994 -21.7994 -21.6729 -21.6729 -21.6448 -21.6448 6.3036 6.3036 7.6882 7.6882 10.1471 10.1471 11.5598 11.5598 11.5945 11.5945 11.9561 11.9561 11.9830 11.9830 12.0615 12.0615 12.6709 12.6709 12.7452 12.7452 12.9427 12.9427 12.9455 12.9455 13.1168 13.1168 13.1357 13.1357 13.8791 13.8791 13.8796 13.8796 14.0346 14.0346 14.3853 14.3853 14.4104 14.4104 14.6432 14.6432 17.1899 17.1899 17.4547 17.4547 18.4491 18.4491 18.4582 18.4582 18.5131 18.5131 19.6895 19.6895 20.1136 20.1136 20.1456 20.1456 21.9753 21.9753 21.9927 21.9927 22.2433 22.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1065 0.1065 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 0.0000 0.0000 k = 0.0000 0.0000-0.3070 ( 9638 PWs) bands (ev): -82.4104 -82.4104 -82.4103 -82.4103 -82.2908 -82.2908 -82.2908 -82.2908 -82.2744 -82.2744 -82.2744 -82.2744 -82.2744 -82.2744 -82.2744 -82.2744 -63.0173 -63.0173 -63.0173 -63.0173 -62.9088 -62.9088 -62.9088 -62.9088 -33.0304 -33.0304 -33.0304 -33.0304 -32.7860 -32.7860 -32.7860 -32.7860 -22.3751 -22.3751 -22.3750 -22.3750 -22.1412 -22.1412 -22.1412 -22.1412 -21.8468 -21.8468 -21.8468 -21.8468 -21.6586 -21.6586 -21.6585 -21.6585 6.8590 6.8590 6.8590 6.8590 11.2663 11.2663 11.2663 11.2663 11.7573 11.7573 11.7573 11.7573 11.8840 11.8840 11.8840 11.8840 12.9435 12.9435 12.9435 12.9435 13.1097 13.1097 13.1097 13.1097 13.1285 13.1285 13.1285 13.1285 13.7025 13.7025 13.7025 13.7025 13.8412 13.8412 13.8412 13.8412 13.9587 13.9587 13.9587 13.9587 18.0239 18.0239 18.0239 18.0239 18.1164 18.1164 18.1164 18.1164 19.5470 19.5470 19.5470 19.5470 20.8133 20.8133 20.8133 20.8133 21.0358 21.0358 21.0358 21.0358 22.9271 22.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 9695 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2907 -82.2907 -82.2899 -82.2899 -82.2750 -82.2750 -82.2750 -82.2750 -82.2745 -82.2745 -82.2744 -82.2744 -63.0211 -63.0211 -63.0052 -63.0052 -62.9211 -62.9211 -62.9050 -62.9050 -33.0408 -33.0408 -33.0010 -33.0010 -32.8188 -32.8188 -32.7738 -32.7738 -22.3832 -22.3832 -22.3479 -22.3479 -22.2072 -22.2072 -22.0017 -22.0017 -21.9914 -21.9914 -21.7792 -21.7792 -21.6839 -21.6839 -21.6488 -21.6488 6.2858 6.2858 8.6041 8.6041 9.3167 9.3167 10.9804 10.9804 11.5227 11.5227 11.9152 11.9152 12.0667 12.0667 12.2027 12.2027 12.3338 12.3338 12.5116 12.5116 12.7537 12.7537 13.0969 13.0969 13.2843 13.2843 13.3897 13.3897 14.0049 14.0049 14.1172 14.1172 14.3519 14.3519 14.6897 14.6897 15.4389 15.4389 15.4941 15.4941 16.2335 16.2335 16.5938 16.5938 17.5743 17.5743 18.6424 18.6424 18.7810 18.7810 19.4258 19.4258 19.4917 19.4917 19.6532 19.6532 20.9749 20.9749 21.9884 21.9884 22.3700 22.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1535 ( 9683 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2906 -82.2906 -82.2900 -82.2900 -82.2750 -82.2750 -82.2750 -82.2750 -82.2745 -82.2745 -82.2744 -82.2744 -63.0191 -63.0191 -63.0079 -63.0079 -62.9183 -62.9183 -62.9071 -62.9071 -33.0358 -33.0358 -33.0079 -33.0079 -32.8111 -32.8111 -32.7795 -32.7795 -22.3786 -22.3786 -22.3536 -22.3536 -22.1901 -22.1901 -22.0752 -22.0752 -21.9172 -21.9172 -21.7977 -21.7977 -21.6779 -21.6779 -21.6532 -21.6532 6.4793 6.4793 7.8554 7.8554 10.1534 10.1534 11.0903 11.0903 11.6136 11.6136 11.7338 11.7338 12.1064 12.1064 12.2089 12.2089 12.4007 12.4007 12.5677 12.5677 12.8483 12.8483 13.1352 13.1352 13.2851 13.2851 13.3504 13.3504 13.9234 13.9234 13.9634 13.9634 14.0457 14.0457 14.3259 14.3259 14.6179 14.6179 14.9228 14.9228 16.9007 16.9007 17.1943 17.1943 18.3718 18.3718 18.4976 18.4976 18.6901 18.6901 19.6636 19.6636 19.7667 19.7667 19.8895 19.8895 20.8515 20.8515 21.6154 21.6154 22.2517 22.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0792 0.0792 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 0.1443-0.3070 ( 9666 PWs) bands (ev): -82.4104 -82.4104 -82.4103 -82.4103 -82.2903 -82.2903 -82.2903 -82.2903 -82.2750 -82.2750 -82.2750 -82.2750 -82.2744 -82.2744 -82.2744 -82.2744 -63.0138 -63.0138 -63.0138 -63.0138 -62.9124 -62.9124 -62.9124 -62.9124 -33.0228 -33.0228 -33.0228 -33.0228 -32.7944 -32.7944 -32.7943 -32.7943 -22.3666 -22.3666 -22.3666 -22.3666 -22.1430 -22.1430 -22.1430 -22.1430 -21.8473 -21.8473 -21.8473 -21.8473 -21.6648 -21.6648 -21.6648 -21.6648 7.0307 7.0307 7.0307 7.0307 11.1278 11.1278 11.1278 11.1278 11.5482 11.5482 11.5482 11.5482 11.8969 11.8969 11.8969 11.8969 12.8376 12.8376 12.8376 12.8376 13.1002 13.1002 13.1002 13.1002 13.3341 13.3341 13.3341 13.3341 13.6586 13.6586 13.6586 13.6586 13.9430 13.9430 13.9430 13.9430 14.2199 14.2199 14.2199 14.2199 17.8816 17.8816 17.8816 17.8816 18.0139 18.0139 18.0139 18.0139 19.7114 19.7114 19.7114 19.7114 20.2147 20.2147 20.2147 20.2147 20.5142 20.5142 20.5142 20.5142 22.4742 22.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9668 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2891 -82.2891 -82.2884 -82.2884 -82.2766 -82.2766 -82.2765 -82.2765 -82.2745 -82.2745 -82.2744 -82.2744 -63.0111 -63.0111 -62.9952 -62.9952 -62.9311 -62.9311 -62.9151 -62.9151 -33.0193 -33.0193 -32.9790 -32.9790 -32.8419 -32.8419 -32.7974 -32.7974 -22.3587 -22.3587 -22.3271 -22.3271 -22.2130 -22.2130 -22.0343 -22.0343 -21.9651 -21.9651 -21.7796 -21.7796 -21.7002 -21.7002 -21.6653 -21.6653 6.7978 6.7978 9.1631 9.1631 9.3601 9.3601 10.3160 10.3160 11.1475 11.1475 11.5756 11.5756 11.7975 11.7975 11.9270 11.9270 12.5965 12.5965 12.7393 12.7393 12.8810 12.8810 13.0550 13.0550 13.7140 13.7140 13.7861 13.7861 14.2387 14.2387 14.2714 14.2714 14.2978 14.2978 14.5915 14.5915 15.1717 15.1717 15.8211 15.8211 15.9941 15.9941 16.2740 16.2740 17.7611 17.7611 18.5094 18.5094 18.7019 18.7019 18.8591 18.8591 18.9688 18.9688 19.1816 19.1816 20.3681 20.3681 20.6709 20.6709 21.0908 21.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1535 ( 9665 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2890 -82.2890 -82.2885 -82.2885 -82.2766 -82.2766 -82.2765 -82.2765 -82.2744 -82.2744 -82.2744 -82.2744 -63.0091 -63.0091 -62.9980 -62.9980 -62.9283 -62.9283 -62.9171 -62.9171 -33.0144 -33.0144 -32.9863 -32.9863 -32.8339 -32.8339 -32.8029 -32.8029 -22.3556 -22.3556 -22.3336 -22.3336 -22.1937 -22.1937 -22.0812 -22.0812 -21.9177 -21.9177 -21.8012 -21.8012 -21.6921 -21.6921 -21.6682 -21.6682 6.9869 6.9869 8.3154 8.3154 10.1742 10.1742 10.5002 10.5002 11.0482 11.0482 11.6606 11.6606 11.8062 11.8062 12.0395 12.0395 12.4236 12.4236 12.7154 12.7154 12.9105 12.9105 13.2020 13.2020 13.6456 13.6456 13.7032 13.7032 13.9029 13.9029 14.0338 14.0338 14.1939 14.1939 14.3098 14.3098 14.8333 14.8333 15.5247 15.5247 16.5456 16.5456 16.8496 16.8496 18.0438 18.0438 18.3087 18.3087 18.6250 18.6250 18.9266 18.9266 19.1042 19.1042 19.4674 19.4674 20.3293 20.3293 20.5955 20.5955 21.2192 21.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3070 ( 9650 PWs) bands (ev): -82.4104 -82.4104 -82.4103 -82.4103 -82.2888 -82.2888 -82.2888 -82.2888 -82.2765 -82.2765 -82.2765 -82.2765 -82.2744 -82.2744 -82.2744 -82.2744 -63.0039 -63.0039 -63.0039 -63.0039 -62.9223 -62.9223 -62.9223 -62.9223 -33.0016 -33.0016 -33.0015 -33.0015 -32.8172 -32.8172 -32.8172 -32.8172 -22.3462 -22.3462 -22.3462 -22.3462 -22.1447 -22.1447 -22.1447 -22.1447 -21.8529 -21.8529 -21.8528 -21.8528 -21.6780 -21.6780 -21.6780 -21.6780 7.5216 7.5216 7.5216 7.5216 10.6837 10.6837 10.6837 10.6837 11.1948 11.1948 11.1948 11.1948 12.0559 12.0559 12.0559 12.0559 12.5674 12.5674 12.5674 12.5674 13.2044 13.2044 13.2044 13.2044 13.4300 13.4300 13.4300 13.4300 13.6988 13.6988 13.6988 13.6988 14.1119 14.1119 14.1119 14.1119 14.9490 14.9490 14.9490 14.9490 17.5852 17.5852 17.5852 17.5852 17.7951 17.7951 17.7951 17.7951 18.7199 18.7199 18.7199 18.7199 19.4498 19.4498 19.4498 19.4498 20.3750 20.3750 20.3750 20.3750 22.0103 22.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 9678 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2870 -82.2870 -82.2864 -82.2864 -82.2787 -82.2787 -82.2785 -82.2785 -82.2745 -82.2745 -82.2744 -82.2744 -62.9975 -62.9975 -62.9816 -62.9816 -62.9448 -62.9448 -62.9288 -62.9288 -32.9899 -32.9899 -32.9489 -32.9489 -32.8730 -32.8730 -32.8291 -32.8291 -22.3450 -22.3450 -22.2906 -22.2906 -22.2114 -22.2114 -22.0721 -22.0721 -21.9369 -21.9369 -21.7890 -21.7890 -21.7318 -21.7318 -21.6667 -21.6667 7.5830 7.5830 9.4190 9.4190 9.5521 9.5521 10.0147 10.0147 10.4680 10.4680 11.4301 11.4301 11.5517 11.5517 11.6946 11.6946 12.7236 12.7236 12.9199 12.9199 13.1422 13.1422 13.1778 13.1778 13.9517 13.9517 14.1555 14.1555 14.2437 14.2437 14.2920 14.2920 14.5301 14.5301 14.5813 14.5813 14.7672 14.7672 15.1910 15.1910 16.0040 16.0040 16.8413 16.8413 17.2598 17.2598 17.6463 17.6463 18.4842 18.4842 18.6558 18.6558 18.9450 18.9450 19.0630 19.0630 19.7382 19.7382 19.9638 19.9638 20.5076 20.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 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 0.4330 0.1535 ( 9685 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2869 -82.2869 -82.2865 -82.2865 -82.2787 -82.2787 -82.2785 -82.2785 -82.2745 -82.2745 -82.2744 -82.2744 -62.9957 -62.9957 -62.9847 -62.9847 -62.9417 -62.9417 -62.9306 -62.9306 -32.9853 -32.9853 -32.9573 -32.9573 -32.8642 -32.8642 -32.8341 -32.8341 -22.3405 -22.3405 -22.3047 -22.3047 -22.1882 -22.1882 -22.0943 -22.0943 -21.9144 -21.9144 -21.8167 -21.8167 -21.7129 -21.7129 -21.6719 -21.6719 7.7623 7.7623 8.9208 8.9208 9.6615 9.6615 10.2953 10.2953 10.5537 10.5537 11.2561 11.2561 11.7628 11.7628 11.8399 11.8399 12.6722 12.6722 12.7346 12.7346 13.0541 13.0541 13.4142 13.4142 13.5229 13.5229 13.7581 13.7581 14.0138 14.0138 14.3303 14.3303 14.4347 14.4347 14.6676 14.6676 14.6984 14.6984 15.6786 15.6786 16.1498 16.1498 17.0246 17.0246 17.3338 17.3338 17.9593 17.9593 18.2788 18.2788 18.4787 18.4787 18.6322 18.6322 19.3624 19.3624 19.5119 19.5119 19.9643 19.9643 20.9113 20.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3070 ( 9674 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2867 -82.2867 -82.2867 -82.2867 -82.2786 -82.2786 -82.2786 -82.2786 -82.2744 -82.2744 -82.2744 -82.2744 -62.9908 -62.9908 -62.9907 -62.9907 -62.9357 -62.9357 -62.9356 -62.9356 -32.9730 -32.9730 -32.9730 -32.9730 -32.8475 -32.8475 -32.8474 -32.8474 -22.3264 -22.3264 -22.3263 -22.3263 -22.1411 -22.1411 -22.1411 -22.1411 -21.8666 -21.8666 -21.8665 -21.8665 -21.6879 -21.6879 -21.6878 -21.6878 8.2524 8.2524 8.2524 8.2524 9.9942 9.9942 9.9942 9.9942 11.0124 11.0124 11.0124 11.0124 12.1904 12.1904 12.1904 12.1904 12.2624 12.2624 12.2624 12.2624 13.2253 13.2253 13.2253 13.2253 13.4923 13.4923 13.4923 13.4923 14.0153 14.0153 14.0153 14.0153 14.5301 14.5301 14.5301 14.5301 15.1395 15.1395 15.1395 15.1395 17.1472 17.1472 17.1472 17.1472 17.8100 17.8100 17.8100 17.8100 18.0632 18.0632 18.0632 18.0632 18.6806 18.6806 18.6806 18.6806 19.9055 19.9055 19.9055 19.9055 21.8037 21.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7333 0.7333 0.7332 0.7332 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 = 0.0000-0.5774 0.0000 ( 9676 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2856 -82.2856 -82.2852 -82.2852 -82.2801 -82.2801 -82.2798 -82.2798 -82.2744 -82.2744 -82.2744 -82.2744 -62.9891 -62.9891 -62.9731 -62.9731 -62.9533 -62.9533 -62.9373 -62.9373 -32.9715 -32.9715 -32.9299 -32.9299 -32.8921 -32.8921 -32.8487 -32.8487 -22.3423 -22.3423 -22.2688 -22.2688 -22.2085 -22.2085 -22.0920 -22.0920 -21.9235 -21.9235 -21.7941 -21.7941 -21.7498 -21.7498 -21.6646 -21.6646 8.3819 8.3819 8.7501 8.7501 9.4774 9.4774 10.2370 10.2370 10.8024 10.8024 10.9294 10.9294 11.4042 11.4042 11.6886 11.6886 12.7315 12.7315 13.0931 13.0931 13.3005 13.3005 13.3560 13.3560 13.5119 13.5119 14.2099 14.2099 14.3110 14.3110 14.4240 14.4240 14.4275 14.4275 14.5930 14.5930 14.9834 14.9834 15.1232 15.1232 15.9114 15.9114 16.5523 16.5523 17.1160 17.1160 17.5898 17.5898 18.2362 18.2362 18.6795 18.6795 18.9086 18.9086 19.1818 19.1818 19.2032 19.2032 19.7292 19.7292 20.6124 20.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1535 ( 9676 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2745 -82.2745 -82.2744 -82.2744 -62.9874 -62.9874 -62.9767 -62.9767 -62.9497 -62.9497 -62.9390 -62.9390 -32.9673 -32.9673 -32.9401 -32.9401 -32.8817 -32.8817 -32.8531 -32.8531 -22.3365 -22.3365 -22.2902 -22.2902 -22.1813 -22.1813 -22.1034 -22.1034 -21.9112 -21.9112 -21.8276 -21.8276 -21.7225 -21.7225 -21.6711 -21.6711 8.5786 8.5786 8.8241 8.8241 9.3634 9.3634 10.0051 10.0051 10.6703 10.6703 10.9017 10.9017 11.8303 11.8303 11.8827 11.8827 12.7241 12.7241 12.7649 12.7649 13.2197 13.2197 13.4007 13.4007 13.4320 13.4320 13.4806 13.4806 13.9387 13.9387 14.4075 14.4075 14.8080 14.8080 14.8256 14.8256 15.0118 15.0118 15.5377 15.5377 15.9079 15.9079 16.6820 16.6820 17.3169 17.3169 17.6930 17.6930 18.1791 18.1791 18.4415 18.4415 18.6664 18.6664 19.1753 19.1753 19.3724 19.3724 19.5520 19.5520 20.7599 20.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3070 ( 9660 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2854 -82.2854 -82.2854 -82.2854 -82.2799 -82.2799 -82.2799 -82.2799 -82.2744 -82.2744 -82.2744 -82.2744 -62.9828 -62.9828 -62.9828 -62.9828 -62.9436 -62.9436 -62.9436 -62.9436 -32.9559 -32.9559 -32.9558 -32.9558 -32.8652 -32.8652 -32.8652 -32.8652 -22.3186 -22.3186 -22.3186 -22.3186 -22.1373 -22.1373 -22.1373 -22.1373 -21.8753 -21.8753 -21.8752 -21.8752 -21.6908 -21.6908 -21.6907 -21.6907 8.9347 8.9347 8.9347 8.9347 9.3452 9.3452 9.3452 9.3452 10.9108 10.9108 10.9108 10.9108 12.1672 12.1672 12.1672 12.1672 12.3522 12.3522 12.3522 12.3522 13.1928 13.1928 13.1928 13.1928 13.4597 13.4597 13.4597 13.4597 14.0315 14.0315 14.0315 14.0315 14.8514 14.8514 14.8514 14.8514 15.2410 15.2410 15.2410 15.2410 16.7073 16.7073 16.7073 16.7073 17.6858 17.6858 17.6858 17.6858 18.2311 18.2311 18.2311 18.2311 18.5034 18.5034 18.5034 18.5034 19.4369 19.4369 19.4369 19.4369 21.7852 21.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 9642 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2896 -82.2896 -82.2889 -82.2889 -82.2761 -82.2761 -82.2760 -82.2760 -82.2744 -82.2744 -82.2744 -82.2744 -63.0143 -63.0143 -62.9983 -62.9983 -62.9279 -62.9279 -62.9119 -62.9119 -33.0261 -33.0261 -32.9859 -32.9859 -32.8346 -32.8346 -32.7899 -32.7899 -22.3657 -22.3657 -22.3351 -22.3351 -22.2098 -22.2098 -22.0230 -22.0230 -21.9743 -21.9743 -21.7812 -21.7812 -21.6930 -21.6930 -21.6611 -21.6611 6.6305 6.6305 8.9865 8.9865 9.3413 9.3413 10.4897 10.4897 11.3507 11.3507 11.7377 11.7377 11.7971 11.7971 11.9184 11.9184 12.4954 12.4954 12.7751 12.7751 12.8203 12.8203 13.0220 13.0220 13.5710 13.5710 13.6790 13.6790 14.1237 14.1237 14.2887 14.2887 14.3295 14.3295 14.5956 14.5956 15.3194 15.3194 15.8456 15.8456 16.0397 16.0397 16.2696 16.2696 17.7349 17.7349 18.5360 18.5360 18.7886 18.7886 18.9882 18.9882 19.0351 19.0351 19.3285 19.3285 20.5122 20.5122 20.9468 20.9468 21.3370 21.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1535 ( 9675 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2895 -82.2895 -82.2890 -82.2890 -82.2761 -82.2761 -82.2760 -82.2760 -82.2744 -82.2744 -82.2744 -82.2744 -63.0123 -63.0123 -63.0011 -63.0011 -62.9252 -62.9252 -62.9139 -62.9139 -33.0212 -33.0212 -32.9932 -32.9932 -32.8267 -32.8267 -32.7955 -32.7955 -22.3638 -22.3638 -22.3390 -22.3390 -22.1921 -22.1921 -22.0778 -22.0778 -21.9193 -21.9193 -21.7999 -21.7999 -21.6899 -21.6899 -21.6617 -21.6617 6.8213 6.8213 8.1697 8.1697 10.1946 10.1946 10.6146 10.6146 11.2681 11.2681 11.6678 11.6678 11.8632 11.8632 12.1360 12.1360 12.4057 12.4057 12.6947 12.6947 12.9140 12.9140 13.1154 13.1154 13.5138 13.5138 13.5563 13.5563 13.9583 13.9583 14.0310 14.0310 14.0897 14.0897 14.3235 14.3235 14.8337 14.8337 15.4275 15.4275 16.6319 16.6319 16.9202 16.9202 18.0585 18.0585 18.4891 18.4891 18.5805 18.5805 19.1132 19.1132 19.4699 19.4699 19.5169 19.5169 20.3837 20.3837 20.6112 20.6112 21.6614 21.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3070 ( 9662 PWs) bands (ev): -82.4104 -82.4104 -82.4103 -82.4103 -82.2893 -82.2893 -82.2893 -82.2893 -82.2761 -82.2761 -82.2761 -82.2761 -82.2744 -82.2744 -82.2744 -82.2744 -63.0071 -63.0071 -63.0070 -63.0070 -62.9192 -62.9192 -62.9192 -62.9192 -33.0083 -33.0083 -33.0082 -33.0082 -32.8101 -32.8101 -32.8099 -32.8099 -22.3607 -22.3607 -22.3439 -22.3439 -22.1517 -22.1517 -22.1357 -22.1357 -21.8631 -21.8631 -21.8392 -21.8392 -21.6861 -21.6861 -21.6631 -21.6631 7.3605 7.3605 7.3643 7.3643 10.9001 10.9001 10.9070 10.9070 11.1284 11.1284 11.1686 11.1686 12.0738 12.0738 12.1379 12.1379 12.6317 12.6317 12.7339 12.7339 13.1265 13.1265 13.1974 13.1974 13.2418 13.2418 13.3691 13.3691 13.6647 13.6647 13.6891 13.6891 13.9784 13.9784 14.0645 14.0645 14.8395 14.8395 14.8618 14.8618 17.6258 17.6258 17.6841 17.6841 17.8248 17.8248 17.8866 17.8866 18.9316 18.9316 19.0335 19.0335 19.5903 19.5903 19.7086 19.7086 20.3669 20.3669 20.4026 20.4026 22.2107 22.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9675 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2877 -82.2877 -82.2871 -82.2871 -82.2780 -82.2780 -82.2778 -82.2778 -82.2745 -82.2745 -82.2744 -82.2744 -63.0021 -63.0021 -62.9862 -62.9862 -62.9402 -62.9402 -62.9242 -62.9242 -32.9999 -32.9999 -32.9591 -32.9591 -32.8625 -32.8625 -32.8184 -32.8184 -22.3536 -22.3536 -22.3070 -22.3070 -22.1994 -22.1994 -22.0512 -22.0512 -21.9553 -21.9553 -21.7994 -21.7994 -21.7168 -21.7168 -21.6607 -21.6607 7.2821 7.2821 9.3984 9.3984 9.7101 9.7101 9.8962 9.8962 10.7079 10.7079 11.3867 11.3867 11.5733 11.5733 11.6841 11.6841 12.8275 12.8275 12.9295 12.9295 13.0258 13.0258 13.3103 13.3103 13.8764 13.8764 14.0089 14.0089 14.2029 14.2029 14.2697 14.2697 14.3906 14.3906 14.5295 14.5295 14.7546 14.7546 15.5355 15.5355 16.2221 16.2221 16.5033 16.5033 17.6374 17.6374 17.9194 17.9194 18.2831 18.2831 18.5981 18.5981 18.9066 18.9066 19.1627 19.1627 19.7929 19.7929 20.1170 20.1170 20.7312 20.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1535 ( 9660 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2876 -82.2876 -82.2872 -82.2872 -82.2780 -82.2780 -82.2779 -82.2779 -82.2744 -82.2744 -82.2744 -82.2744 -63.0002 -63.0002 -62.9892 -62.9892 -62.9372 -62.9372 -62.9261 -62.9261 -32.9952 -32.9952 -32.9670 -32.9670 -32.8540 -32.8540 -32.8236 -32.8236 -22.3549 -22.3549 -22.3082 -22.3082 -22.1844 -22.1844 -22.0803 -22.0803 -21.9269 -21.9269 -21.8139 -21.8139 -21.7160 -21.7160 -21.6589 -21.6589 7.4654 7.4654 8.7093 8.7093 9.9972 9.9972 10.3661 10.3661 10.6860 10.6860 11.3332 11.3332 11.5394 11.5394 11.9509 11.9509 12.5935 12.5935 12.8090 12.8090 13.0195 13.0195 13.4345 13.4345 13.6572 13.6572 13.8774 13.8774 13.9916 13.9916 14.0434 14.0434 14.2364 14.2364 14.4637 14.4637 14.8343 14.8343 15.8425 15.8425 16.3179 16.3179 16.9072 16.9072 17.6095 17.6095 17.9271 17.9271 18.1661 18.1661 18.4390 18.4390 18.8404 18.8404 19.3591 19.3591 19.5725 19.5725 20.4102 20.4102 21.1274 21.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3070 ( 9656 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2874 -82.2874 -82.2874 -82.2874 -82.2779 -82.2779 -82.2779 -82.2779 -82.2744 -82.2744 -82.2744 -82.2744 -62.9952 -62.9952 -62.9952 -62.9952 -62.9312 -62.9312 -62.9311 -62.9311 -32.9828 -32.9828 -32.9824 -32.9824 -32.8376 -32.8376 -32.8371 -32.8371 -22.3559 -22.3559 -22.3098 -22.3098 -22.1589 -22.1589 -22.1150 -22.1150 -21.8956 -21.8956 -21.8362 -21.8362 -21.7148 -21.7148 -21.6574 -21.6574 7.9700 7.9700 7.9821 7.9821 10.3333 10.3333 10.3476 10.3476 10.9789 10.9789 10.9947 10.9947 11.9830 11.9830 12.0599 12.0599 12.4097 12.4097 12.4492 12.4492 13.1944 13.1944 13.2183 13.2183 13.5865 13.5865 13.6563 13.6563 13.8153 13.8153 13.8906 13.8906 14.2722 14.2722 14.3450 14.3450 15.2276 15.2276 15.2929 15.2929 17.2813 17.2813 17.3561 17.3561 17.6855 17.6855 17.6934 17.6934 18.0513 18.0513 18.1561 18.1561 18.7026 18.7026 18.7138 18.7138 20.3107 20.3107 20.3172 20.3172 22.0221 22.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5052-0.0000 ( 9675 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2745 -82.2745 -82.2744 -82.2744 -62.9891 -62.9891 -62.9731 -62.9731 -62.9533 -62.9533 -62.9373 -62.9373 -32.9715 -32.9715 -32.9300 -32.9300 -32.8921 -32.8921 -32.8487 -32.8487 -22.3540 -22.3540 -22.2777 -22.2777 -22.1822 -22.1822 -22.0715 -22.0715 -21.9460 -21.9460 -21.8193 -21.8193 -21.7399 -21.7399 -21.6529 -21.6529 8.1482 8.1482 9.1304 9.1304 9.5152 9.5152 10.1950 10.1950 10.5357 10.5357 11.1689 11.1689 11.3158 11.3158 11.4509 11.4509 12.9568 12.9568 13.0335 13.0335 13.4246 13.4246 13.5211 13.5211 13.6759 13.6759 13.9987 13.9987 14.3015 14.3015 14.3485 14.3485 14.4423 14.4423 14.5423 14.5423 14.9383 14.9383 15.1218 15.1218 16.0299 16.0299 16.3222 16.3222 17.3571 17.3571 17.5852 17.5852 17.7680 17.7680 18.6944 18.6944 18.9466 18.9466 19.2173 19.2173 19.4158 19.4158 19.5109 19.5109 20.9222 20.9222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1535 ( 9671 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2744 -82.2744 -82.2744 -82.2744 -62.9874 -62.9874 -62.9767 -62.9767 -62.9497 -62.9497 -62.9390 -62.9390 -32.9673 -32.9673 -32.9401 -32.9401 -32.8817 -32.8817 -32.8531 -32.8531 -22.3545 -22.3545 -22.2818 -22.2818 -22.1707 -22.1707 -22.0793 -22.0793 -21.9384 -21.9384 -21.8319 -21.8319 -21.7348 -21.7348 -21.6523 -21.6523 8.3187 8.3187 9.1749 9.1749 9.3486 9.3486 10.1648 10.1648 10.5250 10.5250 10.9600 10.9600 11.4374 11.4374 11.8689 11.8689 12.6651 12.6651 12.9745 12.9745 13.1318 13.1318 13.3923 13.3923 13.6465 13.6465 13.7684 13.7684 14.0158 14.0158 14.3821 14.3821 14.6285 14.6285 14.7713 14.7713 14.9618 14.9618 15.7394 15.7394 15.9028 15.9028 16.4229 16.4229 17.2852 17.2852 17.6220 17.6220 17.8910 17.8910 18.3905 18.3905 18.6005 18.6005 18.9913 18.9913 19.6163 19.6163 19.7940 19.7940 21.1681 21.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3070 ( 9680 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2854 -82.2854 -82.2854 -82.2854 -82.2799 -82.2799 -82.2799 -82.2799 -82.2744 -82.2744 -82.2744 -82.2744 -62.9828 -62.9828 -62.9828 -62.9828 -62.9436 -62.9436 -62.9436 -62.9436 -32.9564 -32.9564 -32.9554 -32.9554 -32.8657 -32.8657 -32.8647 -32.8647 -22.3548 -22.3548 -22.2857 -22.2857 -22.1564 -22.1564 -22.0905 -22.0905 -21.9279 -21.9279 -21.8463 -21.8463 -21.7304 -21.7304 -21.6518 -21.6518 8.7341 8.7341 8.7640 8.7640 9.6629 9.6629 9.6690 9.6690 10.8380 10.8380 10.8387 10.8387 11.8049 11.8049 11.8265 11.8265 12.4880 12.4880 12.5575 12.5575 13.1759 13.1759 13.1998 13.1998 13.5578 13.5578 13.6461 13.6461 14.2425 14.2425 14.2973 14.2973 14.6468 14.6468 14.7748 14.7748 15.2320 15.2320 15.3424 15.3424 16.5150 16.5150 16.6350 16.6350 17.4936 17.4936 17.4975 17.4975 18.0260 18.0260 18.0271 18.0271 18.3677 18.3677 18.5022 18.5022 19.8254 19.8254 19.8663 19.8663 21.9953 21.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9664 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2744 -82.2744 -82.2744 -82.2744 -62.9891 -62.9891 -62.9731 -62.9731 -62.9533 -62.9533 -62.9373 -62.9373 -32.9715 -32.9715 -32.9300 -32.9300 -32.8921 -32.8921 -32.8487 -32.8487 -22.3636 -22.3636 -22.2852 -22.2852 -22.1553 -22.1553 -22.0497 -22.0497 -21.9706 -21.9706 -21.8441 -21.8441 -21.7318 -21.7318 -21.6434 -21.6434 8.0236 8.0236 9.4572 9.4572 9.5650 9.5650 10.1063 10.1063 10.4101 10.4101 11.0143 11.0143 11.2571 11.2571 11.5043 11.5043 12.8115 12.8115 13.3930 13.3930 13.5341 13.5341 13.5914 13.5914 13.7815 13.7815 14.0747 14.0747 14.1808 14.1808 14.2681 14.2681 14.4408 14.4408 14.5032 14.5032 14.6015 14.6015 15.2873 15.2873 15.9308 15.9308 16.6351 16.6351 17.0953 17.0953 17.2784 17.2784 18.1198 18.1198 18.4193 18.4193 19.0315 19.0315 19.0665 19.0665 19.3386 19.3386 19.6530 19.6530 21.2158 21.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.0002 0.0002 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 = 0.2500 0.4330 0.1535 ( 9671 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2744 -82.2744 -82.2744 -82.2744 -62.9874 -62.9874 -62.9767 -62.9767 -62.9497 -62.9497 -62.9390 -62.9390 -32.9673 -32.9673 -32.9401 -32.9401 -32.8817 -32.8817 -32.8531 -32.8531 -22.3665 -22.3665 -22.2813 -22.2813 -22.1524 -22.1524 -22.0556 -22.0556 -21.9652 -21.9652 -21.8454 -21.8454 -21.7374 -21.7374 -21.6399 -21.6399 8.1932 8.1932 9.2065 9.2065 9.6014 9.6014 10.2285 10.2285 10.5232 10.5232 10.9366 10.9366 11.0577 11.0577 11.9621 11.9621 12.4338 12.4338 12.9853 12.9853 13.4170 13.4170 13.4953 13.4953 13.7977 13.7977 13.8959 13.8959 14.0569 14.0569 14.3850 14.3850 14.5359 14.5359 14.6539 14.6539 14.7937 14.7937 15.7147 15.7147 16.1043 16.1043 16.7222 16.7222 16.9327 16.9327 17.1499 17.1499 17.9249 17.9249 18.2729 18.2729 18.5420 18.5420 18.8287 18.8287 19.7884 19.7884 20.1252 20.1252 21.5929 21.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6926 0.6926 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 = 0.2500 0.4330-0.3070 ( 9696 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2854 -82.2854 -82.2854 -82.2854 -82.2799 -82.2799 -82.2799 -82.2799 -82.2744 -82.2744 -82.2744 -82.2744 -62.9828 -62.9828 -62.9828 -62.9828 -62.9436 -62.9436 -62.9436 -62.9436 -32.9566 -32.9566 -32.9552 -32.9552 -32.8660 -32.8660 -32.8645 -32.8645 -22.3692 -22.3692 -22.2779 -22.2779 -22.1484 -22.1484 -22.0630 -22.0630 -21.9588 -21.9588 -21.8475 -21.8475 -21.7425 -21.7425 -21.6368 -21.6368 8.6239 8.6239 8.6597 8.6597 9.9700 9.9700 9.9909 9.9909 10.6672 10.6672 10.6725 10.6725 11.6305 11.6305 11.6681 11.6681 12.4383 12.4383 12.5575 12.5575 13.2831 13.2831 13.3235 13.3235 13.7597 13.7597 13.8137 13.8137 14.1992 14.1992 14.2128 14.2128 14.7217 14.7217 14.8091 14.8091 15.2140 15.2140 15.3466 15.3466 16.6477 16.6477 16.7361 16.7361 17.1131 17.1131 17.1448 17.1448 17.7409 17.7409 17.7919 17.7919 18.3291 18.3291 18.5533 18.5533 20.2006 20.2006 20.2514 20.2514 22.2549 22.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9712 0.9712 0.7669 0.7669 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 = 0.2500 0.5774-0.0000 ( 9674 PWs) bands (ev): -82.4107 -82.4107 -82.4099 -82.4099 -82.2840 -82.2840 -82.2837 -82.2837 -82.2817 -82.2817 -82.2812 -82.2812 -82.2744 -82.2744 -82.2744 -82.2744 -62.9786 -62.9786 -62.9638 -62.9638 -62.9627 -62.9627 -62.9478 -62.9478 -32.9485 -32.9485 -32.9155 -32.9155 -32.9065 -32.9065 -32.8726 -32.8726 -22.3698 -22.3698 -22.2771 -22.2771 -22.1234 -22.1234 -22.0397 -22.0397 -21.9916 -21.9916 -21.8709 -21.8709 -21.7361 -21.7361 -21.6350 -21.6350 8.8530 8.8530 8.9021 8.9021 9.6627 9.6627 9.7113 9.7113 10.7202 10.7202 10.9143 10.9143 11.0799 11.0799 11.6029 11.6029 12.5541 12.5541 13.4685 13.4685 13.5761 13.5761 13.8559 13.8559 13.9199 13.9199 14.0935 14.0935 14.1269 14.1269 14.4110 14.4110 14.4321 14.4321 14.5524 14.5524 14.9640 14.9640 15.0626 15.0626 15.4221 15.4221 16.3992 16.3992 16.6568 16.6568 17.2296 17.2296 18.0192 18.0192 18.6392 18.6392 18.7899 18.7899 18.9327 18.9327 19.4431 19.4431 19.8092 19.8092 21.4953 21.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 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 = 0.2500 0.5774 0.1535 ( 9671 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2840 -82.2840 -82.2837 -82.2837 -82.2816 -82.2816 -82.2813 -82.2813 -82.2744 -82.2744 -82.2744 -82.2744 -62.9775 -62.9775 -62.9692 -62.9692 -62.9573 -62.9573 -62.9490 -62.9490 -32.9457 -32.9457 -32.9258 -32.9258 -32.8961 -32.8961 -32.8756 -32.8756 -22.3727 -22.3727 -22.2734 -22.2734 -22.1231 -22.1231 -22.0340 -22.0340 -21.9961 -21.9961 -21.8716 -21.8716 -21.7413 -21.7413 -21.6316 -21.6316 8.9485 8.9485 9.0963 9.0963 9.5076 9.5076 9.8922 9.8922 10.4109 10.4109 10.8003 10.8003 11.1001 11.1001 11.9071 11.9071 12.4351 12.4351 12.6722 12.6722 13.5822 13.5822 13.6553 13.6553 13.7839 13.7839 14.1483 14.1483 14.2569 14.2569 14.4922 14.4922 14.6797 14.6797 14.8179 14.8179 14.9084 14.9084 15.5471 15.5471 15.8012 15.8012 16.3357 16.3357 16.5198 16.5198 17.1364 17.1364 17.3250 17.3250 18.3664 18.3664 18.5981 18.5981 18.8851 18.8851 19.9629 19.9629 20.0261 20.0261 21.7389 21.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8589 0.8589 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 = 0.2500 0.5774-0.3070 ( 9696 PWs) bands (ev): -82.4103 -82.4103 -82.4103 -82.4103 -82.2838 -82.2838 -82.2838 -82.2838 -82.2815 -82.2815 -82.2815 -82.2815 -82.2744 -82.2744 -82.2744 -82.2744 -62.9742 -62.9742 -62.9741 -62.9741 -62.9523 -62.9523 -62.9523 -62.9523 -32.9390 -32.9390 -32.9362 -32.9362 -32.8854 -32.8854 -32.8825 -32.8825 -22.3753 -22.3753 -22.2700 -22.2700 -22.1225 -22.1225 -22.0282 -22.0282 -22.0009 -22.0009 -21.8726 -21.8726 -21.7461 -21.7461 -21.6284 -21.6284 9.1416 9.1416 9.2284 9.2284 9.6684 9.6684 9.6842 9.6842 10.3732 10.3732 10.3765 10.3765 11.6531 11.6531 11.6544 11.6544 12.2550 12.2550 12.4177 12.4177 13.3551 13.3551 13.4139 13.4139 13.9595 13.9595 14.0034 14.0034 14.4068 14.4068 14.5098 14.5098 14.8357 14.8357 14.9133 14.9133 15.5210 15.5210 15.5257 15.5257 15.9944 15.9944 16.0915 16.0915 16.8807 16.8807 16.9534 16.9534 17.2170 17.2170 17.4025 17.4025 18.6620 18.6620 18.8975 18.8975 20.1074 20.1074 20.1914 20.1914 22.3032 22.3032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0160 0.0160 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 0.1443-0.1535 ( 9683 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2906 -82.2906 -82.2900 -82.2900 -82.2750 -82.2750 -82.2750 -82.2750 -82.2745 -82.2745 -82.2744 -82.2744 -63.0191 -63.0191 -63.0079 -63.0079 -62.9183 -62.9183 -62.9071 -62.9071 -33.0358 -33.0358 -33.0079 -33.0079 -32.8111 -32.8111 -32.7795 -32.7795 -22.3786 -22.3786 -22.3536 -22.3536 -22.1901 -22.1901 -22.0752 -22.0752 -21.9172 -21.9172 -21.7977 -21.7977 -21.6779 -21.6779 -21.6532 -21.6532 6.4793 6.4793 7.8554 7.8554 10.1534 10.1534 11.0903 11.0903 11.6136 11.6136 11.7338 11.7338 12.1064 12.1064 12.2089 12.2089 12.4007 12.4007 12.5677 12.5677 12.8483 12.8483 13.1352 13.1352 13.2851 13.2851 13.3504 13.3504 13.9234 13.9234 13.9634 13.9634 14.0457 14.0457 14.3259 14.3259 14.6179 14.6179 14.9228 14.9228 16.9007 16.9007 17.1943 17.1943 18.3717 18.3717 18.4976 18.4976 18.6901 18.6901 19.6636 19.6636 19.7667 19.7667 19.8895 19.8895 20.8515 20.8515 21.6154 21.6154 22.2517 22.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0792 0.0792 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 0.2887-0.1535 ( 9665 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2890 -82.2890 -82.2885 -82.2885 -82.2766 -82.2766 -82.2765 -82.2765 -82.2744 -82.2744 -82.2744 -82.2744 -63.0091 -63.0091 -62.9980 -62.9980 -62.9283 -62.9283 -62.9171 -62.9171 -33.0144 -33.0144 -32.9863 -32.9863 -32.8339 -32.8339 -32.8029 -32.8029 -22.3557 -22.3557 -22.3336 -22.3336 -22.1937 -22.1937 -22.0812 -22.0812 -21.9177 -21.9177 -21.8012 -21.8012 -21.6921 -21.6921 -21.6682 -21.6682 6.9869 6.9869 8.3154 8.3154 10.1742 10.1742 10.5002 10.5002 11.0482 11.0482 11.6606 11.6606 11.8062 11.8062 12.0395 12.0395 12.4236 12.4236 12.7154 12.7154 12.9105 12.9105 13.2020 13.2020 13.6456 13.6456 13.7032 13.7032 13.9029 13.9029 14.0338 14.0338 14.1939 14.1939 14.3098 14.3098 14.8333 14.8333 15.5247 15.5247 16.5456 16.5456 16.8496 16.8496 18.0438 18.0438 18.3087 18.3087 18.6250 18.6250 18.9265 18.9265 19.1042 19.1042 19.4674 19.4674 20.3293 20.3293 20.5955 20.5955 21.2192 21.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1535 ( 9685 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2869 -82.2869 -82.2865 -82.2865 -82.2787 -82.2787 -82.2785 -82.2785 -82.2745 -82.2745 -82.2744 -82.2744 -62.9957 -62.9957 -62.9847 -62.9847 -62.9417 -62.9417 -62.9306 -62.9306 -32.9853 -32.9853 -32.9573 -32.9573 -32.8642 -32.8642 -32.8341 -32.8341 -22.3405 -22.3405 -22.3047 -22.3047 -22.1882 -22.1882 -22.0943 -22.0943 -21.9144 -21.9144 -21.8167 -21.8167 -21.7129 -21.7129 -21.6719 -21.6719 7.7623 7.7623 8.9208 8.9208 9.6615 9.6615 10.2953 10.2953 10.5537 10.5537 11.2561 11.2561 11.7628 11.7628 11.8399 11.8399 12.6722 12.6722 12.7346 12.7346 13.0541 13.0541 13.4142 13.4142 13.5229 13.5229 13.7581 13.7581 14.0138 14.0138 14.3303 14.3303 14.4347 14.4347 14.6676 14.6676 14.6984 14.6984 15.6786 15.6786 16.1497 16.1497 17.0246 17.0246 17.3338 17.3338 17.9593 17.9593 18.2788 18.2788 18.4787 18.4787 18.6322 18.6322 19.3624 19.3624 19.5119 19.5119 19.9643 19.9643 20.9113 20.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1535 ( 9660 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2876 -82.2876 -82.2872 -82.2872 -82.2780 -82.2780 -82.2779 -82.2779 -82.2744 -82.2744 -82.2744 -82.2744 -63.0002 -63.0002 -62.9892 -62.9892 -62.9372 -62.9372 -62.9261 -62.9261 -32.9952 -32.9952 -32.9670 -32.9670 -32.8540 -32.8540 -32.8236 -32.8236 -22.3549 -22.3549 -22.3082 -22.3082 -22.1844 -22.1844 -22.0803 -22.0803 -21.9269 -21.9269 -21.8139 -21.8139 -21.7160 -21.7160 -21.6589 -21.6589 7.4654 7.4654 8.7093 8.7093 9.9972 9.9972 10.3661 10.3661 10.6860 10.6860 11.3332 11.3332 11.5394 11.5394 11.9509 11.9509 12.5935 12.5935 12.8090 12.8090 13.0195 13.0195 13.4345 13.4345 13.6572 13.6572 13.8774 13.8774 13.9916 13.9916 14.0434 14.0434 14.2364 14.2364 14.4637 14.4637 14.8343 14.8343 15.8425 15.8425 16.3179 16.3179 16.9072 16.9072 17.6095 17.6095 17.9271 17.9271 18.1661 18.1661 18.4390 18.4390 18.8404 18.8404 19.3591 19.3591 19.5725 19.5725 20.4102 20.4102 21.1274 21.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1535 ( 9671 PWs) bands (ev): -82.4106 -82.4106 -82.4100 -82.4100 -82.2856 -82.2856 -82.2852 -82.2852 -82.2800 -82.2800 -82.2798 -82.2798 -82.2744 -82.2744 -82.2744 -82.2744 -62.9874 -62.9874 -62.9767 -62.9767 -62.9497 -62.9497 -62.9390 -62.9390 -32.9673 -32.9673 -32.9401 -32.9401 -32.8817 -32.8817 -32.8531 -32.8531 -22.3545 -22.3545 -22.2818 -22.2818 -22.1707 -22.1707 -22.0793 -22.0793 -21.9384 -21.9384 -21.8319 -21.8319 -21.7348 -21.7348 -21.6523 -21.6523 8.3187 8.3187 9.1749 9.1749 9.3486 9.3486 10.1648 10.1648 10.5250 10.5250 10.9600 10.9600 11.4374 11.4374 11.8689 11.8689 12.6651 12.6651 12.9745 12.9745 13.1318 13.1318 13.3923 13.3923 13.6465 13.6465 13.7684 13.7684 14.0158 14.0158 14.3821 14.3821 14.6285 14.6285 14.7713 14.7713 14.9618 14.9618 15.7393 15.7393 15.9028 15.9028 16.4229 16.4229 17.2852 17.2852 17.6220 17.6220 17.8910 17.8910 18.3905 18.3905 18.6005 18.6005 18.9913 18.9913 19.6163 19.6163 19.7940 19.7940 21.1681 21.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1610 ev ! total energy = -949.63952281 Ry Harris-Foulkes estimate = -949.63952281 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -264.06371099 Ry hartree contribution = 144.07019320 Ry xc contribution = -205.79929145 Ry ewald contribution = -623.84648822 Ry smearing contrib. (-TS) = -0.00022535 Ry convergence has been achieved in 11 iterations Writing output data file Be2Re.save init_run : 6.78s CPU 7.00s WALL ( 1 calls) electrons : 179.92s CPU 183.43s WALL ( 1 calls) Called by init_run: wfcinit : 6.14s CPU 6.22s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 153.26s CPU 154.55s WALL ( 11 calls) sum_band : 24.53s CPU 25.72s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 1.78s CPU 2.88s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.54s WALL ( 805 calls) cegterg : 147.30s CPU 148.52s WALL ( 385 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.23s WALL ( 385 calls) addusdens : 1.46s CPU 2.47s WALL ( 11 calls) Called by *egterg: h_psi : 96.21s CPU 97.01s WALL ( 1487 calls) s_psi : 8.10s CPU 8.08s WALL ( 1487 calls) g_psi : 0.25s CPU 0.23s WALL ( 1067 calls) cdiaghg : 27.79s CPU 28.12s WALL ( 1452 calls) cegterg:over : 6.96s CPU 7.00s WALL ( 1067 calls) cegterg:upda : 5.71s CPU 5.78s WALL ( 1067 calls) cegterg:last : 2.27s CPU 2.28s WALL ( 385 calls) cdiaghg:chol : 1.68s CPU 1.71s WALL ( 1452 calls) cdiaghg:inve : 1.21s CPU 1.29s WALL ( 1452 calls) cdiaghg:para : 2.27s CPU 2.31s WALL ( 2904 calls) Called by h_psi: h_psi:vloc : 79.86s CPU 80.76s WALL ( 1487 calls) h_psi:vnl : 15.84s CPU 15.75s WALL ( 1487 calls) add_vuspsi : 7.70s CPU 7.64s WALL ( 1487 calls) General routines calbec : 11.01s CPU 11.10s WALL ( 1872 calls) fft : 0.41s CPU 0.41s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 84.50s CPU 85.29s WALL ( 541884 calls) interpolate : 0.14s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 28.84s CPU 29.11s WALL ( 542332 calls) PWSCF : 3m13.64s CPU 3m20.54s WALL This run was terminated on: 14:27: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=