Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 10 909 909 138 Max 38 38 11 912 912 144 Sum 1357 1357 385 32743 32743 5065 bravais-lattice index = 14 lattice parameter (alat) = 7.8330 a.u. unit-cell volume = 339.8396 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 7.833028 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) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 32743 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 236, 72) NL pseudopotentials 0.24 Mb ( 118, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 911) G-vector shells 0.00 Mb ( 271) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 236, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) 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 59.99596, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 15.8 secs total energy = -860.76128707 Ry Harris-Foulkes estimate = -862.10265090 Ry estimated scf accuracy < 1.67073910 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -858.07362306 Ry Harris-Foulkes estimate = -866.25173441 Ry estimated scf accuracy < 55.22106271 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.3 secs total energy = -860.32369619 Ry Harris-Foulkes estimate = -863.09919289 Ry estimated scf accuracy < 18.67550443 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.4 total cpu time spent up to now is 48.2 secs total energy = -860.91945009 Ry Harris-Foulkes estimate = -862.93210370 Ry estimated scf accuracy < 18.22686606 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.1 total cpu time spent up to now is 57.3 secs total energy = -861.69615101 Ry Harris-Foulkes estimate = -861.74428085 Ry estimated scf accuracy < 0.42477113 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 1.2 total cpu time spent up to now is 65.1 secs total energy = -861.71083442 Ry Harris-Foulkes estimate = -861.71752720 Ry estimated scf accuracy < 0.06165142 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.2 total cpu time spent up to now is 73.6 secs total energy = -861.71349445 Ry Harris-Foulkes estimate = -861.71519713 Ry estimated scf accuracy < 0.01080140 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 1.9 total cpu time spent up to now is 81.8 secs total energy = -861.71427168 Ry Harris-Foulkes estimate = -861.71556957 Ry estimated scf accuracy < 0.01751287 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 89.4 secs total energy = -861.71492946 Ry Harris-Foulkes estimate = -861.71495682 Ry estimated scf accuracy < 0.00023817 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 3.1 total cpu time spent up to now is 98.7 secs total energy = -861.71495135 Ry Harris-Foulkes estimate = -861.71495202 Ry estimated scf accuracy < 0.00000972 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.1 total cpu time spent up to now is 107.5 secs total energy = -861.71495148 Ry Harris-Foulkes estimate = -861.71495304 Ry estimated scf accuracy < 0.00002269 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 115.2 secs total energy = -861.71495218 Ry Harris-Foulkes estimate = -861.71495220 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -75.2289 -75.2289 -62.3221 -62.3221 -62.0279 -62.0279 -40.9096 -40.9096 -39.1744 -39.1744 -39.1744 -39.1744 -32.0940 -32.0940 -31.7836 -31.7836 -30.8908 -30.8908 -30.8908 -30.8908 -30.5754 -30.5754 -30.5754 -30.5754 1.9077 1.9077 1.9077 1.9077 2.3496 2.3496 2.3700 2.3700 2.3700 2.3700 6.6952 6.6952 13.4582 13.4582 13.4601 13.4601 13.4601 13.4601 13.5219 13.5219 13.5219 13.5219 14.7035 14.7035 14.7035 14.7035 14.7370 14.7370 16.5571 16.5571 16.5571 16.5571 16.6085 16.6085 16.6085 16.6085 16.6580 16.6580 17.2244 17.2244 17.2244 17.2244 21.1577 21.1577 21.9286 21.9286 22.0943 22.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9800 0.9800 0.9800 0.5289 0.5289 0.5289 0.5289 0.0287 0.0287 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 ( 4101 PWs) bands (ev): -75.2288 -75.2288 -62.3198 -62.3198 -62.0287 -62.0287 -40.9096 -40.9096 -39.1744 -39.1744 -39.1744 -39.1744 -32.0918 -32.0918 -31.7883 -31.7883 -30.8929 -30.8929 -30.8848 -30.8848 -30.5793 -30.5793 -30.5733 -30.5733 1.9082 1.9093 1.9093 1.9093 2.3507 2.3507 2.3706 2.3706 2.3727 2.3739 6.9686 6.9686 13.2126 13.2126 13.2570 13.2652 13.2652 13.2800 13.8412 13.8633 13.8633 13.8769 14.6716 14.6728 14.6728 14.6807 14.7035 14.7035 16.2308 16.2308 16.3459 16.3702 16.3702 16.3727 16.6307 16.6625 16.6804 16.6804 17.2259 17.2267 17.2312 17.2312 20.2946 20.2946 21.7152 21.7520 21.7524 21.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1800 0.0207 0.0056 0.0056 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 ( 4110 PWs) bands (ev): -75.2291 -75.2291 -62.3198 -62.3198 -62.0313 -62.0313 -40.9098 -40.9098 -39.1747 -39.1747 -39.1745 -39.1745 -32.0866 -32.0866 -31.7992 -31.7992 -30.8975 -30.8975 -30.8712 -30.8712 -30.5887 -30.5887 -30.5687 -30.5687 1.9103 1.9117 1.9126 1.9126 2.3529 2.3529 2.3717 2.3717 2.3799 2.3814 7.7422 7.7422 12.4125 12.4125 13.2163 13.2224 13.2224 13.2339 14.1990 14.2202 14.2202 14.2361 14.3845 14.3845 14.6541 14.6630 14.6894 14.6894 15.7925 15.7925 15.9720 15.9720 15.9831 15.9850 16.6733 16.6860 16.7137 16.7137 17.1800 17.1800 17.1807 17.1838 18.7228 18.7228 21.3383 21.3383 21.5023 21.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0038 0.0005 0.0005 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 ( 4128 PWs) bands (ev): -75.2296 -75.2296 -62.3205 -62.3205 -62.0353 -62.0353 -40.9100 -40.9100 -39.1749 -39.1749 -39.1747 -39.1747 -32.0823 -32.0823 -31.8081 -31.8081 -30.9012 -30.9012 -30.8598 -30.8598 -30.5969 -30.5969 -30.5651 -30.5651 1.9124 1.9130 1.9152 1.9152 2.3548 2.3548 2.3725 2.3725 2.3861 2.3868 8.7914 8.7914 11.1663 11.1663 13.2575 13.2621 13.2621 13.2647 14.2810 14.2810 14.3087 14.3182 14.3233 14.3233 14.8204 14.8290 14.8806 14.8806 15.5785 15.5785 15.6346 15.6420 15.7352 15.7352 16.7585 16.7624 16.7981 16.7981 17.0346 17.0346 17.0612 17.0624 17.5540 17.5540 21.2980 21.2980 21.4447 21.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1650-0.0583 ( 4101 PWs) bands (ev): -75.2288 -75.2288 -62.3198 -62.3198 -62.0287 -62.0287 -40.9096 -40.9096 -39.1744 -39.1744 -39.1744 -39.1744 -32.0918 -32.0918 -31.7883 -31.7883 -30.8929 -30.8929 -30.8848 -30.8848 -30.5793 -30.5793 -30.5733 -30.5733 1.9082 1.9093 1.9093 1.9093 2.3507 2.3507 2.3706 2.3706 2.3727 2.3739 6.9686 6.9686 13.2126 13.2126 13.2570 13.2652 13.2652 13.2800 13.8412 13.8633 13.8633 13.8769 14.6716 14.6728 14.6728 14.6807 14.7035 14.7035 16.2308 16.2308 16.3459 16.3702 16.3702 16.3727 16.6307 16.6625 16.6804 16.6804 17.2259 17.2267 17.2312 17.2312 20.2946 20.2946 21.7518 21.7521 21.8215 21.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1800 0.0207 0.0056 0.0056 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 ( 4092 PWs) bands (ev): -75.2285 -75.2285 -62.3187 -62.3187 -62.0280 -62.0280 -40.9096 -40.9096 -39.1744 -39.1744 -39.1743 -39.1743 -32.0910 -32.0910 -31.7899 -31.7899 -30.8893 -30.8893 -30.8872 -30.8872 -30.5772 -30.5772 -30.5758 -30.5758 1.9081 1.9081 1.9105 1.9105 2.3507 2.3507 2.3720 2.3720 2.3730 2.3730 7.0579 7.0579 12.7862 12.7862 13.6026 13.6026 13.6073 13.6073 13.6571 13.6571 13.8851 13.8851 14.4827 14.4827 14.7702 14.7702 14.7930 14.7930 16.2682 16.2682 16.2926 16.2926 16.3471 16.3471 16.5189 16.5189 16.6960 16.6960 17.1414 17.1414 17.2899 17.2899 20.3352 20.3352 20.8982 20.8982 20.9184 20.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0018 0.0018 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 ( 4094 PWs) bands (ev): -75.2287 -75.2287 -62.3180 -62.3180 -62.0298 -62.0298 -40.9097 -40.9096 -39.1746 -39.1746 -39.1745 -39.1744 -32.0875 -32.0861 -31.7997 -31.7977 -30.8941 -30.8932 -30.8771 -30.8742 -30.5861 -30.5843 -30.5718 -30.5712 1.9092 1.9099 1.9128 1.9132 2.3520 2.3523 2.3727 2.3728 2.3777 2.3789 7.6595 7.6596 12.3652 12.3660 13.4427 13.4588 13.5415 13.5530 14.0390 14.0591 14.1788 14.1793 14.2349 14.2591 14.7035 14.7108 14.8435 14.8486 15.8304 15.8439 15.9358 15.9385 16.1401 16.1438 16.5349 16.5356 16.7100 16.7228 17.0572 17.0589 17.2626 17.2628 19.1855 19.1881 20.0612 20.0638 20.1673 20.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9958 0.0006 0.0003 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 ( 4109 PWs) bands (ev): -75.2291 -75.2291 -62.3188 -62.3188 -62.0328 -62.0328 -40.9100 -40.9098 -39.1750 -39.1748 -39.1746 -39.1744 -32.0837 -32.0805 -31.8106 -31.8061 -30.8991 -30.8983 -30.8649 -30.8595 -30.5966 -30.5931 -30.5669 -30.5665 1.9116 1.9122 1.9144 1.9154 2.3538 2.3546 2.3731 2.3734 2.3836 2.3842 8.6252 8.6255 11.6291 11.6292 13.0735 13.0782 13.5126 13.5171 14.1014 14.1136 14.2426 14.2583 14.4329 14.4341 14.7204 14.7488 14.9895 15.0026 15.5188 15.5260 15.5985 15.6063 15.9618 15.9799 16.6617 16.6637 16.7241 16.7351 16.9658 16.9667 17.1342 17.1357 17.7778 17.7781 19.6808 19.6835 19.8664 19.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0219 0.0191 0.0002 0.0001 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 ( 4091 PWs) bands (ev): -75.2286 -75.2286 -62.3160 -62.3160 -62.0312 -62.0312 -40.9099 -40.9096 -39.1750 -39.1747 -39.1745 -39.1743 -32.0826 -32.0786 -31.8142 -31.8085 -30.9009 -30.9005 -30.8603 -30.8542 -30.6004 -30.5963 -30.5649 -30.5647 1.9128 1.9131 1.9148 1.9158 2.3547 2.3557 2.3732 2.3735 2.3853 2.3858 9.1491 9.1499 11.1165 11.1169 13.0634 13.0636 13.3808 13.3848 14.0853 14.0999 14.2942 14.3056 14.4243 14.4307 14.9213 14.9430 15.0095 15.0292 15.4504 15.4927 15.5475 15.5505 15.7973 15.8323 16.7165 16.7197 16.7701 16.7718 16.9278 16.9462 17.1229 17.1255 17.3769 17.3844 19.4617 19.4633 20.1020 20.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 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 0.1650-0.4082 ( 4110 PWs) bands (ev): -75.2291 -75.2291 -62.3190 -62.3190 -62.0327 -62.0327 -40.9100 -40.9097 -39.1750 -39.1747 -39.1745 -39.1745 -32.0852 -32.0820 -31.8076 -31.8031 -30.8987 -30.8987 -30.8669 -30.8625 -30.5946 -30.5918 -30.5671 -30.5670 1.9112 1.9120 1.9141 1.9144 2.3537 2.3544 2.3728 2.3730 2.3816 2.3830 8.2829 8.2832 12.0131 12.0147 13.1804 13.1884 13.3226 13.3251 14.0148 14.0374 14.3441 14.3520 14.3704 14.3705 14.6293 14.6520 14.9495 14.9522 15.4742 15.5330 15.8346 15.8429 15.8782 15.9095 16.6418 16.6467 16.7105 16.7161 16.9601 16.9613 17.2972 17.2998 18.2331 18.2354 19.5233 19.5240 20.8043 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0886 0.0632 0.0006 0.0004 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 ( 4087 PWs) bands (ev): -75.2285 -75.2285 -62.3175 -62.3175 -62.0284 -62.0284 -40.9096 -40.9095 -39.1746 -39.1744 -39.1744 -39.1743 -32.0892 -32.0879 -31.7961 -31.7941 -30.8948 -30.8947 -30.8782 -30.8765 -30.5848 -30.5837 -30.5711 -30.5710 1.9091 1.9101 1.9115 1.9119 2.3519 2.3521 2.3718 2.3719 2.3762 2.3777 7.4069 7.4070 12.7272 12.7341 13.1133 13.1230 13.6848 13.6861 13.8135 13.8350 14.2084 14.2301 14.4403 14.4491 14.5361 14.5439 14.8219 14.8242 15.9164 15.9658 16.0293 16.0660 16.1747 16.1867 16.5759 16.5830 16.7240 16.7368 17.0978 17.1048 17.3141 17.3155 19.7498 19.7514 20.0088 20.0093 21.6323 21.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9251 0.8800 0.0002 0.0001 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 ( 4110 PWs) bands (ev): -75.2291 -75.2291 -62.3198 -62.3198 -62.0313 -62.0313 -40.9098 -40.9098 -39.1747 -39.1747 -39.1745 -39.1745 -32.0866 -32.0866 -31.7992 -31.7992 -30.8975 -30.8975 -30.8712 -30.8712 -30.5887 -30.5887 -30.5687 -30.5687 1.9103 1.9117 1.9126 1.9126 2.3529 2.3529 2.3717 2.3717 2.3799 2.3814 7.7422 7.7422 12.4125 12.4125 13.2163 13.2224 13.2224 13.2339 14.1990 14.2202 14.2202 14.2361 14.3845 14.3845 14.6541 14.6630 14.6894 14.6894 15.7925 15.7925 15.9720 15.9720 15.9831 15.9850 16.6733 16.6860 16.7137 16.7137 17.1800 17.1800 17.1807 17.1838 18.7228 18.7228 21.3383 21.3383 21.5023 21.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0038 0.0005 0.0005 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 ( 4094 PWs) bands (ev): -75.2287 -75.2287 -62.3180 -62.3180 -62.0298 -62.0298 -40.9097 -40.9096 -39.1746 -39.1746 -39.1745 -39.1744 -32.0875 -32.0861 -31.7997 -31.7977 -30.8941 -30.8932 -30.8771 -30.8742 -30.5861 -30.5843 -30.5718 -30.5712 1.9092 1.9099 1.9128 1.9132 2.3520 2.3523 2.3727 2.3728 2.3777 2.3789 7.6595 7.6596 12.3652 12.3660 13.4427 13.4588 13.5415 13.5530 14.0390 14.0591 14.1788 14.1793 14.2349 14.2591 14.7035 14.7108 14.8435 14.8486 15.8304 15.8439 15.9358 15.9385 16.1401 16.1438 16.5349 16.5356 16.7100 16.7228 17.0572 17.0589 17.2626 17.2628 19.1855 19.1881 20.0612 20.0638 20.1673 20.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9958 0.0006 0.0003 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 ( 4088 PWs) bands (ev): -75.2286 -75.2286 -62.3170 -62.3170 -62.0301 -62.0301 -40.9097 -40.9097 -39.1746 -39.1746 -39.1746 -39.1746 -32.0840 -32.0840 -31.8044 -31.8044 -30.8860 -30.8860 -30.8792 -30.8792 -30.5814 -30.5814 -30.5770 -30.5770 1.9088 1.9088 1.9144 1.9144 2.3516 2.3516 2.3734 2.3734 2.3802 2.3802 8.0590 8.0590 11.9609 11.9609 13.8496 13.8496 13.9899 13.9899 13.9923 13.9923 14.0339 14.0339 14.0476 14.0476 14.9572 14.9572 14.9807 14.9807 15.7216 15.7216 15.7707 15.7707 16.1472 16.1472 16.2901 16.2901 16.6522 16.6522 16.9766 16.9766 17.1864 17.1864 18.7690 18.7690 19.0684 19.0684 19.0723 19.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0432 0.0432 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 ( 4106 PWs) bands (ev): -75.2291 -75.2291 -62.3180 -62.3180 -62.0335 -62.0335 -40.9100 -40.9098 -39.1751 -39.1749 -39.1747 -39.1745 -32.0818 -32.0786 -31.8143 -31.8097 -30.8934 -30.8891 -30.8723 -30.8634 -30.5929 -30.5871 -30.5732 -30.5706 1.9097 1.9100 1.9147 1.9157 2.3521 2.3529 2.3726 2.3736 2.3835 2.3839 8.8177 8.8180 11.6758 11.6765 13.2436 13.2489 13.8445 13.8513 14.0295 14.0381 14.2553 14.2721 14.4214 14.4471 14.8322 14.8339 15.0688 15.0823 15.4939 15.4966 15.5694 15.5739 16.1633 16.1665 16.3146 16.3148 16.6222 16.6366 16.9286 16.9301 17.0875 17.0905 17.8679 17.8777 18.1952 18.2119 18.4630 18.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2908 0.1249 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 ( 4117 PWs) bands (ev): -75.2294 -75.2294 -62.3186 -62.3186 -62.0354 -62.0354 -40.9102 -40.9098 -39.1754 -39.1750 -39.1747 -39.1745 -32.0813 -32.0753 -31.8200 -31.8116 -30.8989 -30.8960 -30.8634 -30.8520 -30.6017 -30.5941 -30.5676 -30.5659 1.9120 1.9120 1.9142 1.9160 2.3535 2.3553 2.3729 2.3746 2.3834 2.3850 9.4377 9.4389 11.6269 11.6282 12.5393 12.5402 13.7173 13.7204 13.8180 13.8220 14.2718 14.2847 14.6686 14.6918 14.8357 14.8804 14.9982 15.0507 15.4715 15.4955 15.5176 15.5511 15.9677 15.9948 16.4944 16.4999 16.5345 16.5523 16.9541 16.9923 17.1757 17.1852 17.3095 17.3323 17.9677 17.9786 18.4910 18.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9961 0.9859 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 ( 4105 PWs) bands (ev): -75.2290 -75.2290 -62.3176 -62.3176 -62.0332 -62.0332 -40.9101 -40.9097 -39.1752 -39.1748 -39.1746 -39.1744 -32.0828 -32.0769 -31.8169 -31.8086 -30.9001 -30.8990 -30.8622 -30.8528 -30.6013 -30.5951 -30.5658 -30.5652 1.9124 1.9128 1.9143 1.9156 2.3543 2.3560 2.3735 2.3748 2.3820 2.3839 9.0727 9.0736 11.8648 11.8658 12.6403 12.6404 13.4296 13.4381 13.7970 13.8100 14.2844 14.2966 14.6392 14.6546 14.8860 14.9187 15.0345 15.0414 15.2927 15.3815 15.6031 15.6175 15.8453 15.9030 16.5352 16.5517 16.6072 16.6155 16.9221 16.9695 17.3443 17.3501 17.8186 17.8410 18.0880 18.0881 19.4066 19.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9865 0.5521 0.4010 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 ( 4110 PWs) bands (ev): -75.2291 -75.2291 -62.3190 -62.3190 -62.0327 -62.0327 -40.9100 -40.9097 -39.1750 -39.1747 -39.1745 -39.1745 -32.0852 -32.0820 -31.8076 -31.8031 -30.8987 -30.8987 -30.8669 -30.8625 -30.5946 -30.5918 -30.5671 -30.5670 1.9112 1.9120 1.9141 1.9144 2.3537 2.3544 2.3728 2.3730 2.3816 2.3830 8.2829 8.2832 12.0131 12.0147 13.1804 13.1884 13.3226 13.3251 14.0148 14.0374 14.3441 14.3520 14.3704 14.3705 14.6293 14.6520 14.9495 14.9522 15.4742 15.5330 15.8346 15.8429 15.8782 15.9095 16.6418 16.6467 16.7105 16.7161 16.9601 16.9613 17.2972 17.2998 18.2331 18.2354 19.5233 19.5240 20.8043 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0886 0.0632 0.0006 0.0004 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 ( 4128 PWs) bands (ev): -75.2296 -75.2296 -62.3205 -62.3205 -62.0353 -62.0353 -40.9100 -40.9100 -39.1749 -39.1749 -39.1747 -39.1747 -32.0823 -32.0823 -31.8081 -31.8081 -30.9012 -30.9012 -30.8598 -30.8598 -30.5969 -30.5969 -30.5651 -30.5651 1.9124 1.9130 1.9152 1.9152 2.3548 2.3548 2.3725 2.3725 2.3861 2.3868 8.7914 8.7914 11.1663 11.1663 13.2575 13.2621 13.2621 13.2647 14.2810 14.2810 14.3087 14.3182 14.3233 14.3233 14.8204 14.8290 14.8806 14.8806 15.5785 15.5785 15.6346 15.6420 15.7352 15.7352 16.7585 16.7624 16.7981 16.7981 17.0346 17.0346 17.0612 17.0624 17.5540 17.5540 21.2980 21.2980 21.4447 21.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.0000 ( 4109 PWs) bands (ev): -75.2291 -75.2291 -62.3188 -62.3188 -62.0328 -62.0328 -40.9100 -40.9098 -39.1750 -39.1748 -39.1746 -39.1744 -32.0837 -32.0805 -31.8106 -31.8061 -30.8991 -30.8983 -30.8649 -30.8595 -30.5966 -30.5931 -30.5669 -30.5665 1.9116 1.9122 1.9144 1.9154 2.3538 2.3546 2.3731 2.3734 2.3836 2.3842 8.6252 8.6255 11.6291 11.6292 13.0735 13.0782 13.5126 13.5171 14.1014 14.1136 14.2426 14.2583 14.4329 14.4341 14.7204 14.7488 14.9895 15.0026 15.5188 15.5260 15.5985 15.6063 15.9618 15.9799 16.6617 16.6637 16.7241 16.7351 16.9658 16.9667 17.1342 17.1357 17.7778 17.7781 19.6808 19.6835 19.8664 19.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0219 0.0191 0.0002 0.0001 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 ( 4106 PWs) bands (ev): -75.2291 -75.2291 -62.3180 -62.3180 -62.0335 -62.0335 -40.9100 -40.9098 -39.1751 -39.1749 -39.1747 -39.1745 -32.0818 -32.0786 -31.8143 -31.8097 -30.8934 -30.8891 -30.8723 -30.8634 -30.5929 -30.5871 -30.5732 -30.5706 1.9097 1.9100 1.9147 1.9157 2.3521 2.3529 2.3726 2.3736 2.3835 2.3839 8.8177 8.8180 11.6758 11.6765 13.2436 13.2489 13.8445 13.8513 14.0295 14.0381 14.2553 14.2721 14.4214 14.4471 14.8322 14.8339 15.0688 15.0823 15.4939 15.4966 15.5694 15.5739 16.1633 16.1665 16.3146 16.3148 16.6222 16.6366 16.9286 16.9301 17.0875 17.0905 17.8679 17.8777 18.1952 18.2119 18.4630 18.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2908 0.1249 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 ( 4092 PWs) bands (ev): -75.2288 -75.2288 -62.3157 -62.3157 -62.0328 -62.0328 -40.9099 -40.9099 -39.1749 -39.1749 -39.1747 -39.1747 -32.0779 -32.0779 -31.8163 -31.8163 -30.8832 -30.8832 -30.8732 -30.8732 -30.5845 -30.5845 -30.5782 -30.5782 1.9087 1.9087 1.9153 1.9153 2.3514 2.3514 2.3712 2.3712 2.3868 2.3868 9.2656 9.2656 11.4399 11.4399 13.3492 13.3492 13.5800 13.5800 14.3905 14.3905 14.4024 14.4024 14.4740 14.4740 14.9771 14.9771 15.0179 15.0179 15.6977 15.6977 15.7337 15.7337 15.9000 15.9000 16.2345 16.2345 16.5387 16.5387 16.8898 16.8898 16.9590 16.9590 17.5910 17.5910 17.5962 17.5962 17.6520 17.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 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 ( 4122 PWs) bands (ev): -75.2296 -75.2296 -62.3189 -62.3189 -62.0366 -62.0366 -40.9103 -40.9100 -39.1753 -39.1751 -39.1749 -39.1747 -32.0792 -32.0750 -31.8209 -31.8151 -30.8929 -30.8862 -30.8715 -30.8588 -30.5958 -30.5875 -30.5745 -30.5705 1.9097 1.9099 1.9146 1.9158 2.3517 2.3530 2.3709 2.3723 2.3860 2.3871 9.5538 9.5546 11.5151 11.5167 12.9397 12.9413 13.4406 13.4414 14.3156 14.3396 14.4980 14.5027 14.5615 14.5662 14.7548 14.7799 14.9516 14.9709 15.6308 15.6411 15.7074 15.7114 16.1488 16.1551 16.1693 16.1763 16.4834 16.5159 16.8930 16.8962 17.1476 17.1920 17.3027 17.3138 17.3509 17.3876 17.5276 17.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 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 ( 4117 PWs) bands (ev): -75.2294 -75.2294 -62.3186 -62.3186 -62.0354 -62.0354 -40.9102 -40.9098 -39.1754 -39.1750 -39.1747 -39.1745 -32.0813 -32.0753 -31.8200 -31.8116 -30.8989 -30.8960 -30.8634 -30.8520 -30.6017 -30.5941 -30.5676 -30.5659 1.9120 1.9120 1.9142 1.9160 2.3535 2.3553 2.3729 2.3746 2.3834 2.3850 9.4377 9.4389 11.6269 11.6282 12.5393 12.5402 13.7173 13.7204 13.8180 13.8220 14.2718 14.2847 14.6686 14.6918 14.8357 14.8804 14.9982 15.0507 15.4715 15.4955 15.5176 15.5511 15.9677 15.9948 16.4944 16.4999 16.5345 16.5523 16.9541 16.9923 17.1757 17.1852 17.3095 17.3323 17.9677 17.9786 18.4910 18.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9961 0.9859 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 ( 4091 PWs) bands (ev): -75.2286 -75.2286 -62.3160 -62.3160 -62.0312 -62.0312 -40.9099 -40.9096 -39.1750 -39.1747 -39.1745 -39.1743 -32.0826 -32.0786 -31.8142 -31.8085 -30.9009 -30.9005 -30.8603 -30.8542 -30.6004 -30.5963 -30.5649 -30.5647 1.9128 1.9131 1.9148 1.9158 2.3547 2.3557 2.3732 2.3735 2.3853 2.3858 9.1491 9.1499 11.1165 11.1169 13.0634 13.0636 13.3808 13.3848 14.0853 14.0999 14.2942 14.3056 14.4243 14.4307 14.9213 14.9430 15.0095 15.0292 15.4504 15.4927 15.5475 15.5505 15.7973 15.8323 16.7165 16.7197 16.7701 16.7718 16.9278 16.9462 17.1229 17.1255 17.3769 17.3844 19.4617 19.4633 20.1020 20.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 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 0.2474-0.1750 ( 4094 PWs) bands (ev): -75.2287 -75.2287 -62.3180 -62.3180 -62.0298 -62.0298 -40.9097 -40.9096 -39.1746 -39.1746 -39.1745 -39.1744 -32.0875 -32.0861 -31.7997 -31.7977 -30.8941 -30.8932 -30.8771 -30.8742 -30.5861 -30.5843 -30.5718 -30.5712 1.9092 1.9099 1.9128 1.9132 2.3520 2.3523 2.3727 2.3728 2.3777 2.3789 7.6595 7.6596 12.3652 12.3660 13.4427 13.4588 13.5415 13.5530 14.0390 14.0591 14.1788 14.1793 14.2349 14.2591 14.7035 14.7108 14.8435 14.8486 15.8304 15.8439 15.9358 15.9385 16.1401 16.1438 16.5349 16.5356 16.7100 16.7228 17.0572 17.0589 17.2626 17.2628 19.1855 19.1881 20.0612 20.0638 20.1673 20.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9958 0.0006 0.0003 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 ( 4087 PWs) bands (ev): -75.2285 -75.2285 -62.3175 -62.3175 -62.0284 -62.0284 -40.9096 -40.9095 -39.1746 -39.1744 -39.1744 -39.1743 -32.0892 -32.0879 -31.7961 -31.7941 -30.8948 -30.8947 -30.8782 -30.8765 -30.5848 -30.5837 -30.5711 -30.5710 1.9091 1.9101 1.9115 1.9119 2.3519 2.3521 2.3718 2.3719 2.3762 2.3777 7.4069 7.4070 12.7272 12.7341 13.1133 13.1230 13.6848 13.6861 13.8135 13.8350 14.2084 14.2301 14.4403 14.4491 14.5361 14.5439 14.8219 14.8242 15.9164 15.9658 16.0293 16.0660 16.1747 16.1867 16.5759 16.5830 16.7240 16.7368 17.0978 17.1048 17.3141 17.3155 19.7498 19.7514 20.0088 20.0093 21.6323 21.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9251 0.8800 0.0002 0.0001 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 ( 4114 PWs) bands (ev): -75.2293 -75.2293 -62.3197 -62.3197 -62.0333 -62.0333 -40.9100 -40.9098 -39.1751 -39.1748 -39.1747 -39.1745 -32.0845 -32.0810 -31.8095 -31.8045 -30.8963 -30.8947 -30.8704 -30.8638 -30.5934 -30.5891 -30.5698 -30.5687 1.9103 1.9109 1.9142 1.9150 2.3528 2.3537 2.3735 2.3742 2.3809 2.3817 8.3554 8.3557 11.9869 11.9881 13.3922 13.3986 13.4533 13.4598 13.9409 13.9625 14.3196 14.3227 14.4529 14.4712 14.5682 14.5751 15.0293 15.0461 15.4420 15.5011 15.7174 15.7523 16.0447 16.0578 16.4735 16.4884 16.6750 16.7009 16.9399 16.9551 17.2459 17.2520 18.5907 18.5970 18.6740 18.6822 19.2644 19.2723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0084 0.0013 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 ( 4107 PWs) bands (ev): -75.2291 -75.2291 -62.3177 -62.3177 -62.0337 -62.0337 -40.9101 -40.9097 -39.1752 -39.1749 -39.1746 -39.1744 -32.0822 -32.0765 -31.8177 -31.8097 -30.8994 -30.8979 -30.8630 -30.8528 -30.6012 -30.5945 -30.5665 -30.5656 1.9121 1.9125 1.9143 1.9158 2.3537 2.3555 2.3737 2.3751 2.3832 2.3836 9.1986 9.1996 11.6102 11.6111 12.7562 12.7598 13.5521 13.5594 13.8669 13.8832 14.4100 14.4212 14.4678 14.4902 14.7591 14.8007 15.1282 15.2058 15.3398 15.3786 15.5509 15.5935 15.9322 15.9564 16.5321 16.5444 16.6642 16.6801 16.9314 16.9699 17.1679 17.1728 17.4926 17.5032 18.4128 18.4229 18.6922 18.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9920 0.0184 0.0058 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 ( 4109 PWs) bands (ev): -75.2291 -75.2291 -62.3188 -62.3188 -62.0328 -62.0328 -40.9100 -40.9098 -39.1750 -39.1748 -39.1746 -39.1744 -32.0837 -32.0805 -31.8106 -31.8061 -30.8991 -30.8983 -30.8649 -30.8595 -30.5966 -30.5931 -30.5669 -30.5665 1.9116 1.9122 1.9144 1.9154 2.3538 2.3546 2.3731 2.3734 2.3836 2.3842 8.6252 8.6255 11.6291 11.6292 13.0735 13.0782 13.5126 13.5171 14.1014 14.1136 14.2426 14.2583 14.4329 14.4341 14.7204 14.7488 14.9895 15.0026 15.5188 15.5260 15.5985 15.6063 15.9618 15.9799 16.6617 16.6637 16.7241 16.7351 16.9658 16.9667 17.1342 17.1357 17.7778 17.7781 19.6808 19.6835 19.8664 19.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0219 0.0191 0.0002 0.0001 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 ( 4110 PWs) bands (ev): -75.2291 -75.2291 -62.3190 -62.3190 -62.0327 -62.0327 -40.9100 -40.9097 -39.1750 -39.1747 -39.1745 -39.1745 -32.0852 -32.0820 -31.8076 -31.8031 -30.8987 -30.8987 -30.8669 -30.8625 -30.5946 -30.5918 -30.5671 -30.5670 1.9112 1.9120 1.9141 1.9144 2.3537 2.3544 2.3728 2.3730 2.3816 2.3830 8.2829 8.2832 12.0131 12.0147 13.1804 13.1884 13.3226 13.3251 14.0148 14.0374 14.3441 14.3520 14.3704 14.3705 14.6293 14.6520 14.9495 14.9522 15.4742 15.5330 15.8346 15.8429 15.8782 15.9095 16.6418 16.6467 16.7105 16.7161 16.9601 16.9613 17.2972 17.2998 18.2331 18.2354 19.5233 19.5240 20.8043 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0886 0.0632 0.0006 0.0004 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 ( 4114 PWs) bands (ev): -75.2293 -75.2293 -62.3197 -62.3197 -62.0333 -62.0333 -40.9100 -40.9098 -39.1751 -39.1748 -39.1747 -39.1745 -32.0845 -32.0810 -31.8095 -31.8045 -30.8963 -30.8947 -30.8704 -30.8638 -30.5934 -30.5891 -30.5698 -30.5687 1.9103 1.9109 1.9142 1.9150 2.3528 2.3537 2.3735 2.3742 2.3809 2.3817 8.3554 8.3557 11.9869 11.9881 13.3922 13.3986 13.4533 13.4598 13.9409 13.9625 14.3196 14.3227 14.4529 14.4712 14.5682 14.5751 15.0293 15.0461 15.4420 15.5011 15.7174 15.7523 16.0447 16.0578 16.4735 16.4884 16.6750 16.7009 16.9399 16.9551 17.2459 17.2520 18.5907 18.5970 18.6740 18.6822 19.2644 19.2723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0084 0.0013 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 ( 4106 PWs) bands (ev): -75.2291 -75.2291 -62.3180 -62.3180 -62.0335 -62.0335 -40.9100 -40.9098 -39.1751 -39.1749 -39.1747 -39.1745 -32.0818 -32.0786 -31.8143 -31.8097 -30.8934 -30.8891 -30.8723 -30.8634 -30.5929 -30.5871 -30.5732 -30.5706 1.9097 1.9100 1.9147 1.9157 2.3521 2.3529 2.3726 2.3736 2.3835 2.3839 8.8177 8.8180 11.6758 11.6765 13.2436 13.2489 13.8445 13.8513 14.0295 14.0381 14.2553 14.2721 14.4214 14.4471 14.8322 14.8339 15.0688 15.0823 15.4939 15.4966 15.5694 15.5739 16.1633 16.1665 16.3146 16.3148 16.6222 16.6366 16.9286 16.9301 17.0875 17.0905 17.8679 17.8777 18.1952 18.2119 18.4630 18.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2908 0.1249 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 ( 4122 PWs) bands (ev): -75.2295 -75.2295 -62.3190 -62.3190 -62.0362 -62.0362 -40.9103 -40.9099 -39.1753 -39.1751 -39.1748 -39.1745 -32.0805 -32.0752 -31.8204 -31.8130 -30.8959 -30.8910 -30.8682 -30.8552 -30.5989 -30.5903 -30.5711 -30.5682 1.9105 1.9108 1.9145 1.9159 2.3521 2.3540 2.3722 2.3743 2.3842 2.3852 9.4050 9.4059 11.6445 11.6464 12.8957 12.9005 13.4636 13.4650 14.1508 14.1715 14.3991 14.4021 14.5243 14.5347 14.8026 14.8148 14.9581 15.0291 15.4590 15.4718 15.6555 15.6765 16.0783 16.0953 16.3250 16.3518 16.5656 16.5990 16.9436 16.9688 17.0614 17.1010 17.4357 17.4678 17.5850 17.5914 17.7664 17.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.6921 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 ( 4118 PWs) bands (ev): -75.2294 -75.2294 -62.3184 -62.3184 -62.0359 -62.0359 -40.9103 -40.9098 -39.1754 -39.1751 -39.1747 -39.1744 -32.0809 -32.0740 -31.8223 -31.8126 -30.8988 -30.8958 -30.8635 -30.8494 -30.6034 -30.5941 -30.5675 -30.5657 1.9121 1.9125 1.9138 1.9158 2.3528 2.3554 2.3734 2.3764 2.3824 2.3839 9.5861 9.5875 12.0331 12.0436 12.2345 12.2427 13.4023 13.4058 13.9777 13.9973 14.3798 14.3920 14.6457 14.6700 14.6949 14.7129 15.0266 15.1201 15.4236 15.4607 15.6447 15.6588 15.9476 15.9717 16.4914 16.5064 16.5610 16.5847 16.9113 16.9576 17.1390 17.1493 17.3906 17.4224 17.5604 17.5678 17.7973 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9737 0.8662 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 ( 4107 PWs) bands (ev): -75.2291 -75.2291 -62.3177 -62.3177 -62.0337 -62.0337 -40.9101 -40.9097 -39.1752 -39.1749 -39.1746 -39.1744 -32.0822 -32.0765 -31.8177 -31.8097 -30.8994 -30.8979 -30.8630 -30.8528 -30.6012 -30.5945 -30.5665 -30.5656 1.9121 1.9125 1.9143 1.9158 2.3537 2.3555 2.3737 2.3751 2.3832 2.3836 9.1986 9.1996 11.6102 11.6111 12.7562 12.7598 13.5521 13.5594 13.8669 13.8832 14.4100 14.4212 14.4678 14.4902 14.7591 14.8007 15.1282 15.2058 15.3398 15.3786 15.5509 15.5935 15.9322 15.9564 16.5321 16.5444 16.6642 16.6801 16.9314 16.9699 17.1679 17.1728 17.4926 17.5032 18.4128 18.4229 18.6922 18.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9920 0.0184 0.0058 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 ( 4091 PWs) bands (ev): -75.2286 -75.2286 -62.3160 -62.3160 -62.0312 -62.0312 -40.9099 -40.9096 -39.1750 -39.1747 -39.1745 -39.1743 -32.0826 -32.0786 -31.8142 -31.8085 -30.9009 -30.9005 -30.8603 -30.8542 -30.6004 -30.5963 -30.5649 -30.5647 1.9128 1.9131 1.9148 1.9158 2.3547 2.3557 2.3732 2.3735 2.3853 2.3858 9.1491 9.1499 11.1165 11.1169 13.0634 13.0636 13.3808 13.3848 14.0853 14.0999 14.2942 14.3056 14.4243 14.4307 14.9213 14.9430 15.0095 15.0292 15.4504 15.4927 15.5475 15.5505 15.7973 15.8323 16.7165 16.7197 16.7701 16.7718 16.9278 16.9462 17.1229 17.1255 17.3769 17.3844 19.4617 19.4633 20.1020 20.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 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 = 0.1429-0.5774 0.4666 ( 4107 PWs) bands (ev): -75.2291 -75.2291 -62.3177 -62.3177 -62.0337 -62.0337 -40.9101 -40.9097 -39.1752 -39.1749 -39.1746 -39.1744 -32.0822 -32.0765 -31.8177 -31.8097 -30.8994 -30.8979 -30.8630 -30.8528 -30.6012 -30.5945 -30.5665 -30.5656 1.9121 1.9125 1.9143 1.9158 2.3537 2.3555 2.3737 2.3751 2.3832 2.3836 9.1986 9.1996 11.6102 11.6111 12.7562 12.7598 13.5521 13.5594 13.8669 13.8832 14.4100 14.4212 14.4678 14.4902 14.7591 14.8007 15.1282 15.2058 15.3398 15.3786 15.5509 15.5935 15.9322 15.9564 16.5321 16.5444 16.6642 16.6801 16.9314 16.9699 17.1679 17.1728 17.4926 17.5032 18.4128 18.4229 18.6922 18.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9920 0.0184 0.0058 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 ( 4122 PWs) bands (ev): -75.2295 -75.2295 -62.3190 -62.3190 -62.0362 -62.0362 -40.9103 -40.9099 -39.1753 -39.1751 -39.1748 -39.1745 -32.0805 -32.0752 -31.8204 -31.8130 -30.8959 -30.8910 -30.8682 -30.8552 -30.5989 -30.5903 -30.5711 -30.5682 1.9105 1.9108 1.9145 1.9159 2.3521 2.3540 2.3722 2.3743 2.3842 2.3852 9.4050 9.4059 11.6445 11.6464 12.8957 12.9005 13.4636 13.4650 14.1508 14.1715 14.3991 14.4021 14.5243 14.5347 14.8026 14.8148 14.9581 15.0291 15.4590 15.4718 15.6555 15.6765 16.0783 16.0953 16.3250 16.3518 16.5656 16.5990 16.9436 16.9688 17.0614 17.1010 17.4357 17.4678 17.5850 17.5914 17.7664 17.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.6921 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 ( 4122 PWs) bands (ev): -75.2296 -75.2296 -62.3189 -62.3189 -62.0366 -62.0366 -40.9103 -40.9100 -39.1753 -39.1751 -39.1749 -39.1747 -32.0792 -32.0750 -31.8209 -31.8151 -30.8929 -30.8862 -30.8715 -30.8588 -30.5958 -30.5875 -30.5745 -30.5705 1.9097 1.9099 1.9146 1.9158 2.3517 2.3530 2.3709 2.3723 2.3860 2.3871 9.5538 9.5546 11.5151 11.5167 12.9397 12.9413 13.4406 13.4414 14.3156 14.3396 14.4980 14.5027 14.5615 14.5662 14.7548 14.7799 14.9516 14.9709 15.6308 15.6411 15.7074 15.7114 16.1488 16.1551 16.1693 16.1763 16.4834 16.5159 16.8930 16.8962 17.1476 17.1920 17.3027 17.3138 17.3509 17.3876 17.5276 17.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 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 ( 4117 PWs) bands (ev): -75.2294 -75.2294 -62.3186 -62.3186 -62.0354 -62.0354 -40.9102 -40.9098 -39.1754 -39.1750 -39.1747 -39.1745 -32.0813 -32.0753 -31.8200 -31.8116 -30.8989 -30.8960 -30.8634 -30.8520 -30.6017 -30.5941 -30.5676 -30.5659 1.9120 1.9120 1.9142 1.9160 2.3535 2.3553 2.3729 2.3746 2.3834 2.3850 9.4377 9.4389 11.6269 11.6282 12.5393 12.5402 13.7173 13.7204 13.8180 13.8220 14.2718 14.2847 14.6686 14.6918 14.8357 14.8804 14.9982 15.0507 15.4715 15.4955 15.5176 15.5511 15.9677 15.9948 16.4944 16.4999 16.5345 16.5523 16.9541 16.9923 17.1757 17.1852 17.3095 17.3323 17.9677 17.9786 18.4910 18.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9961 0.9859 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 ( 4107 PWs) bands (ev): -75.2291 -75.2291 -62.3177 -62.3177 -62.0337 -62.0337 -40.9101 -40.9097 -39.1752 -39.1749 -39.1746 -39.1744 -32.0822 -32.0765 -31.8177 -31.8097 -30.8994 -30.8979 -30.8630 -30.8528 -30.6012 -30.5945 -30.5665 -30.5656 1.9121 1.9125 1.9143 1.9158 2.3537 2.3555 2.3737 2.3751 2.3832 2.3836 9.1986 9.1996 11.6102 11.6111 12.7562 12.7598 13.5521 13.5594 13.8669 13.8832 14.4100 14.4212 14.4678 14.4902 14.7591 14.8007 15.1282 15.2058 15.3398 15.3786 15.5509 15.5935 15.9322 15.9564 16.5321 16.5444 16.6642 16.6801 16.9314 16.9699 17.1679 17.1728 17.4926 17.5032 18.4128 18.4229 18.6922 18.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9920 0.0184 0.0058 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 ( 4105 PWs) bands (ev): -75.2290 -75.2290 -62.3176 -62.3176 -62.0332 -62.0332 -40.9101 -40.9097 -39.1752 -39.1748 -39.1746 -39.1744 -32.0828 -32.0769 -31.8169 -31.8086 -30.9001 -30.8990 -30.8622 -30.8528 -30.6013 -30.5951 -30.5658 -30.5652 1.9124 1.9128 1.9143 1.9156 2.3543 2.3560 2.3735 2.3748 2.3820 2.3839 9.0727 9.0736 11.8648 11.8658 12.6403 12.6404 13.4296 13.4381 13.7970 13.8100 14.2844 14.2966 14.6392 14.6546 14.8860 14.9187 15.0345 15.0414 15.2927 15.3815 15.6031 15.6175 15.8453 15.9030 16.5352 16.5517 16.6072 16.6155 16.9221 16.9695 17.3443 17.3501 17.8186 17.8410 18.0880 18.0881 19.4066 19.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9865 0.5521 0.4010 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 ( 4118 PWs) bands (ev): -75.2294 -75.2294 -62.3184 -62.3184 -62.0359 -62.0359 -40.9103 -40.9098 -39.1754 -39.1751 -39.1747 -39.1744 -32.0809 -32.0740 -31.8223 -31.8126 -30.8988 -30.8958 -30.8635 -30.8494 -30.6034 -30.5941 -30.5675 -30.5657 1.9121 1.9125 1.9138 1.9158 2.3528 2.3554 2.3734 2.3764 2.3824 2.3839 9.5861 9.5875 12.0331 12.0436 12.2345 12.2427 13.4023 13.4058 13.9777 13.9973 14.3798 14.3920 14.6457 14.6700 14.6949 14.7129 15.0266 15.1201 15.4236 15.4607 15.6447 15.6588 15.9476 15.9717 16.4914 16.5064 16.5610 16.5847 16.9113 16.9576 17.1390 17.1493 17.3906 17.4224 17.5604 17.5678 17.7973 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9737 0.8662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6101 ev ! total energy = -861.71495221 Ry Harris-Foulkes estimate = -861.71495221 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -382.52497848 Ry hartree contribution = 232.77759885 Ry xc contribution = -117.89455639 Ry ewald contribution = -594.07265236 Ry smearing contrib. (-TS) = -0.00036382 Ry convergence has been achieved in 13 iterations Writing output data file Mn2GaCo.save init_run : 6.62s CPU 3.45s WALL ( 1 calls) electrons : 230.64s CPU 120.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.95s CPU 3.09s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 196.89s CPU 102.55s WALL ( 13 calls) sum_band : 30.89s CPU 16.25s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.10s CPU 0.05s WALL ( 14 calls) newd : 2.87s CPU 1.51s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.29s WALL ( 1188 calls) cegterg : 191.42s CPU 99.73s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.22s CPU 1.13s WALL ( 572 calls) addusdens : 0.41s CPU 0.25s WALL ( 13 calls) Called by *egterg: h_psi : 134.14s CPU 70.50s WALL ( 1891 calls) s_psi : 3.91s CPU 2.03s WALL ( 1891 calls) g_psi : 0.12s CPU 0.08s WALL ( 1275 calls) cdiaghg : 42.25s CPU 21.61s WALL ( 1847 calls) cegterg:over : 6.05s CPU 3.06s WALL ( 1275 calls) cegterg:upda : 3.79s CPU 1.96s WALL ( 1275 calls) cegterg:last : 1.89s CPU 0.98s WALL ( 572 calls) cdiaghg:chol : 2.19s CPU 1.19s WALL ( 1847 calls) cdiaghg:inve : 1.36s CPU 0.71s WALL ( 1847 calls) cdiaghg:para : 2.49s CPU 1.28s WALL ( 3694 calls) Called by h_psi: h_psi:vloc : 117.36s CPU 61.90s WALL ( 1891 calls) h_psi:vnl : 16.49s CPU 8.47s WALL ( 1891 calls) add_vuspsi : 10.08s CPU 5.12s WALL ( 1891 calls) General routines calbec : 8.70s CPU 4.53s WALL ( 2463 calls) fft : 0.18s CPU 0.09s WALL ( 262 calls) fftw : 135.36s CPU 71.33s WALL ( 477716 calls) Parallel routines fft_scatter : 57.74s CPU 30.56s WALL ( 477978 calls) PWSCF : 4m 1.43s CPU 2m 9.58s WALL This run was terminated on: 15:43:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=