Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:17 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 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 10 897 897 137 Max 38 38 11 900 900 143 Sum 1345 1345 379 32311 32311 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.7849 a.u. unit-cell volume = 333.6168 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.784923 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Ru 16.00 101.07000 Ru( 1.00) Si 4.00 28.08550 Si( 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: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 230, 60) NL pseudopotentials 0.24 Mb ( 115, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 230, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.99763, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 3.6 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 14.6 secs total energy = -608.66210198 Ry Harris-Foulkes estimate = -609.92200867 Ry estimated scf accuracy < 1.58324202 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.6 total cpu time spent up to now is 25.4 secs total energy = -606.86002227 Ry Harris-Foulkes estimate = -611.42952459 Ry estimated scf accuracy < 21.66723941 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.7 total cpu time spent up to now is 36.0 secs total energy = -608.39136138 Ry Harris-Foulkes estimate = -611.54172821 Ry estimated scf accuracy < 22.30815874 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.9 total cpu time spent up to now is 45.8 secs total energy = -609.19973136 Ry Harris-Foulkes estimate = -609.70292895 Ry estimated scf accuracy < 3.15001342 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 2.1 total cpu time spent up to now is 52.9 secs total energy = -609.49522201 Ry Harris-Foulkes estimate = -609.52943801 Ry estimated scf accuracy < 0.28592180 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 1.8 total cpu time spent up to now is 59.7 secs total energy = -609.49908760 Ry Harris-Foulkes estimate = -609.51003962 Ry estimated scf accuracy < 0.05991030 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.3 total cpu time spent up to now is 67.7 secs total energy = -609.50702857 Ry Harris-Foulkes estimate = -609.50841826 Ry estimated scf accuracy < 0.01352652 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 74.7 secs total energy = -609.50799877 Ry Harris-Foulkes estimate = -609.50806350 Ry estimated scf accuracy < 0.00095213 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 4.3 total cpu time spent up to now is 83.8 secs total energy = -609.50796262 Ry Harris-Foulkes estimate = -609.50807864 Ry estimated scf accuracy < 0.00064271 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.1 total cpu time spent up to now is 90.7 secs total energy = -609.50801943 Ry Harris-Foulkes estimate = -609.50802057 Ry estimated scf accuracy < 0.00001160 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.6 total cpu time spent up to now is 99.6 secs total energy = -609.50802294 Ry Harris-Foulkes estimate = -609.50802300 Ry estimated scf accuracy < 0.00000060 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.5 total cpu time spent up to now is 106.9 secs total energy = -609.50802291 Ry Harris-Foulkes estimate = -609.50802299 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 2.1 total cpu time spent up to now is 114.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -60.2367 -60.2367 -59.8280 -59.8280 -53.0428 -53.0428 -30.0309 -30.0309 -29.5992 -29.5992 -28.8292 -28.8292 -28.8292 -28.8292 -28.3929 -28.3929 -28.3929 -28.3929 -25.6451 -25.6451 -22.4751 -22.4751 -22.4751 -22.4751 7.7328 7.7328 13.7413 13.7413 13.7413 13.7413 13.7928 13.7928 14.2260 14.2260 14.2260 14.2260 16.7017 16.7017 16.7159 16.7159 16.7159 16.7159 18.8254 18.8254 18.8254 18.8254 18.9010 18.9010 19.1607 19.1607 19.1607 19.1607 19.6452 19.6452 19.6452 19.6452 21.4176 21.4176 23.1805 23.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3315 0.3315 0.3315 0.3315 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4008 PWs) bands (ev): -60.2366 -60.2366 -59.8268 -59.8268 -53.0429 -53.0429 -30.0293 -30.0293 -29.6037 -29.6037 -28.8313 -28.8313 -28.8240 -28.8240 -28.3957 -28.3957 -28.3909 -28.3909 -25.6451 -25.6451 -22.4769 -22.4769 -22.4751 -22.4751 7.9947 7.9947 13.5527 13.5527 13.6649 13.7220 13.7292 13.7292 14.4872 14.5283 14.5283 14.5669 16.5897 16.5897 16.6380 16.6380 16.6407 16.6531 18.3596 18.3596 18.5456 18.5660 18.5669 18.5669 19.1031 19.1125 19.1285 19.1285 19.6272 19.6507 19.6512 19.6512 21.7540 21.7540 23.0564 23.0564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4020 PWs) bands (ev): -60.2367 -60.2367 -59.8296 -59.8296 -53.0432 -53.0432 -30.0258 -30.0258 -29.6138 -29.6138 -28.8362 -28.8362 -28.8126 -28.8126 -28.4023 -28.4023 -28.3866 -28.3866 -25.6453 -25.6453 -22.4810 -22.4810 -22.4753 -22.4753 8.6949 8.6949 13.0901 13.0901 13.7164 13.7692 13.7849 13.7849 15.0460 15.0863 15.0863 15.1486 16.0375 16.0375 16.4968 16.5012 16.5012 16.5240 17.8545 17.8545 17.9661 17.9691 17.9716 17.9716 19.0483 19.0520 19.0876 19.0876 19.4526 19.4604 19.4604 19.4736 20.9378 20.9378 22.5810 22.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4047 PWs) bands (ev): -60.2388 -60.2388 -59.8337 -59.8337 -53.0434 -53.0434 -30.0228 -30.0228 -29.6218 -29.6218 -28.8401 -28.8401 -28.8034 -28.8034 -28.4080 -28.4080 -28.3833 -28.3833 -25.6453 -25.6453 -22.4841 -22.4841 -22.4755 -22.4755 9.4806 9.4806 12.4904 12.4904 13.8481 13.8713 13.9140 13.9140 15.5002 15.5002 15.5272 15.5943 15.7300 15.7300 16.4125 16.4386 16.4493 16.4493 17.4113 17.4113 17.4767 17.4888 17.5978 17.5978 19.0279 19.0294 19.0491 19.0491 19.1708 19.1708 19.1839 19.1911 19.6365 19.6365 22.9351 22.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4008 PWs) bands (ev): -60.2366 -60.2366 -59.8268 -59.8268 -53.0429 -53.0429 -30.0293 -30.0293 -29.6037 -29.6037 -28.8313 -28.8313 -28.8240 -28.8240 -28.3957 -28.3957 -28.3909 -28.3909 -25.6451 -25.6451 -22.4769 -22.4769 -22.4751 -22.4751 7.9947 7.9947 13.5527 13.5527 13.6649 13.7220 13.7292 13.7292 14.4872 14.5283 14.5283 14.5669 16.5898 16.5898 16.6380 16.6380 16.6407 16.6531 18.3596 18.3596 18.5456 18.5660 18.5669 18.5669 19.1031 19.1125 19.1285 19.1285 19.6272 19.6507 19.6512 19.6512 21.7540 21.7540 23.0564 23.0564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4007 PWs) bands (ev): -60.2365 -60.2365 -59.8268 -59.8268 -53.0430 -53.0430 -30.0287 -30.0287 -29.6053 -29.6053 -28.8279 -28.8279 -28.8264 -28.8264 -28.3940 -28.3940 -28.3929 -28.3929 -25.6451 -25.6451 -22.4776 -22.4776 -22.4750 -22.4750 8.0801 8.0801 13.1572 13.1572 13.9663 13.9663 14.0045 14.0045 14.4228 14.4228 14.5859 14.5859 16.3857 16.3857 16.7256 16.7256 16.7375 16.7375 18.3581 18.3581 18.4016 18.4016 18.5056 18.5056 18.9438 18.9438 19.1790 19.1790 19.6290 19.6290 19.6631 19.6631 21.6081 21.6081 23.0604 23.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 0.2916 ( 4006 PWs) bands (ev): -60.2356 -60.2356 -59.8277 -59.8277 -53.0432 -53.0432 -30.0261 -30.0256 -29.6151 -29.6122 -28.8331 -28.8324 -28.8184 -28.8144 -28.4006 -28.3989 -28.3892 -28.3886 -25.6459 -25.6439 -22.4809 -22.4798 -22.4753 -22.4751 8.6263 8.6289 12.8215 12.8260 13.9956 14.0442 14.0957 14.1154 14.8560 14.8904 14.9441 14.9980 15.9550 15.9612 16.5741 16.5833 16.7152 16.7264 17.7994 17.8152 17.8760 17.8813 18.3064 18.3136 18.7994 18.8003 19.1444 19.1486 19.5111 19.5150 19.5837 19.5906 21.5129 21.5226 21.6658 21.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7697 0.7586 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 ( 4028 PWs) bands (ev): -60.2368 -60.2368 -59.8316 -59.8316 -53.0434 -53.0434 -30.0232 -30.0220 -29.6256 -29.6191 -28.8388 -28.8379 -28.8102 -28.8001 -28.4088 -28.4049 -28.3848 -28.3842 -25.6471 -25.6426 -22.4843 -22.4820 -22.4760 -22.4756 9.3806 9.3895 12.6151 12.6163 13.8053 13.8390 14.1463 14.1526 15.3681 15.3799 15.4397 15.4604 15.5685 15.6534 16.3525 16.3582 16.6467 16.6833 17.3395 17.3430 17.4373 17.4391 18.0481 18.0631 18.8159 18.8171 19.0133 19.0161 19.2599 19.2626 19.3067 19.3127 19.9572 19.9735 21.7302 21.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4983 0.4760 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 ( 4028 PWs) bands (ev): -60.2364 -60.2364 -59.8320 -59.8320 -53.0435 -53.0435 -30.0224 -30.0208 -29.6290 -29.6209 -28.8407 -28.8402 -28.8079 -28.7943 -28.4117 -28.4071 -28.3830 -28.3827 -25.6476 -25.6421 -22.4853 -22.4827 -22.4761 -22.4759 9.6880 9.7020 12.5425 12.5536 13.7579 13.7680 14.0163 14.0322 15.3791 15.3939 15.6551 15.6651 15.7339 15.7422 16.3695 16.3962 16.5307 16.5735 17.2486 17.2690 17.3896 17.4009 17.6377 17.6727 18.8029 18.8050 18.9518 18.9530 19.2572 19.2676 19.2786 19.2798 19.5535 19.5618 21.7951 21.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7217 0.6889 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 ( 4025 PWs) bands (ev): -60.2368 -60.2368 -59.8308 -59.8308 -53.0434 -53.0434 -30.0242 -30.0230 -29.6228 -29.6163 -28.8382 -28.8378 -28.8128 -28.8015 -28.4071 -28.4042 -28.3849 -28.3849 -25.6473 -25.6427 -22.4833 -22.4814 -22.4758 -22.4758 9.1307 9.1386 12.8389 12.8432 13.7415 13.7749 14.0151 14.0299 15.2022 15.2467 15.4366 15.5041 15.6649 15.6893 16.2542 16.2660 16.7135 16.7309 17.2410 17.2912 17.7785 17.7833 17.9626 17.9883 18.7948 18.7989 19.0607 19.0651 19.3319 19.3374 19.5804 19.5954 20.4575 20.4736 21.9381 21.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8246 0.7766 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 ( 4027 PWs) bands (ev): -60.2385 -60.2385 -59.8298 -59.8298 -53.0431 -53.0431 -30.0273 -30.0268 -29.6116 -29.6087 -28.8339 -28.8332 -28.8204 -28.8151 -28.3997 -28.3988 -28.3889 -28.3888 -25.6462 -25.6441 -22.4796 -22.4789 -22.4754 -22.4753 8.3999 8.4023 13.1620 13.1813 13.5888 13.6229 14.1092 14.1130 14.6609 14.7045 14.9305 14.9852 16.2199 16.2281 16.4277 16.4377 16.7249 16.7267 17.8698 17.9135 18.1737 18.1924 18.2653 18.2801 18.9313 18.9362 19.1121 19.1178 19.4994 19.5079 19.7045 19.7211 22.0373 22.0474 22.2856 22.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 ( 4020 PWs) bands (ev): -60.2367 -60.2367 -59.8296 -59.8296 -53.0432 -53.0432 -30.0258 -30.0258 -29.6138 -29.6138 -28.8362 -28.8362 -28.8126 -28.8126 -28.4023 -28.4023 -28.3866 -28.3866 -25.6453 -25.6453 -22.4810 -22.4810 -22.4753 -22.4753 8.6949 8.6949 13.0901 13.0901 13.7164 13.7692 13.7849 13.7849 15.0460 15.0863 15.0863 15.1486 16.0375 16.0375 16.4968 16.5012 16.5012 16.5240 17.8545 17.8545 17.9661 17.9691 17.9716 17.9716 19.0483 19.0520 19.0876 19.0876 19.4526 19.4604 19.4604 19.4736 20.9378 20.9378 22.5810 22.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4006 PWs) bands (ev): -60.2356 -60.2356 -59.8277 -59.8277 -53.0432 -53.0432 -30.0261 -30.0256 -29.6151 -29.6122 -28.8331 -28.8324 -28.8184 -28.8144 -28.4006 -28.3989 -28.3892 -28.3886 -25.6459 -25.6439 -22.4809 -22.4798 -22.4753 -22.4751 8.6263 8.6289 12.8215 12.8260 13.9956 14.0442 14.0957 14.1154 14.8560 14.8904 14.9441 14.9980 15.9550 15.9612 16.5741 16.5833 16.7152 16.7264 17.7994 17.8152 17.8760 17.8813 18.3064 18.3136 18.7994 18.8003 19.1444 19.1486 19.5111 19.5150 19.5837 19.5906 21.5129 21.5226 21.6658 21.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7697 0.7586 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 ( 4036 PWs) bands (ev): -60.2385 -60.2385 -59.8325 -59.8325 -53.0433 -53.0433 -30.0240 -30.0240 -29.6193 -29.6193 -28.8252 -28.8252 -28.8212 -28.8212 -28.3971 -28.3971 -28.3929 -28.3929 -25.6444 -25.6444 -22.4820 -22.4820 -22.4749 -22.4749 8.9727 8.9727 12.4100 12.4100 14.5339 14.5339 14.5996 14.5996 14.6969 14.6969 14.9657 14.9657 15.6607 15.6607 16.7512 16.7512 16.7874 16.7874 17.6348 17.6348 17.6866 17.6866 18.3195 18.3195 18.4121 18.4121 19.0755 19.0755 19.4376 19.4376 19.5912 19.5912 20.7171 20.7171 21.3214 21.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4049 PWs) bands (ev): -60.2390 -60.2390 -59.8350 -59.8350 -53.0435 -53.0435 -30.0220 -30.0208 -29.6297 -29.6232 -28.8329 -28.8315 -28.8149 -28.8050 -28.4069 -28.4001 -28.3902 -28.3871 -25.6461 -25.6418 -22.4846 -22.4820 -22.4758 -22.4751 9.5276 9.5368 12.3577 12.3604 14.1716 14.2054 14.7143 14.7162 15.1415 15.1505 15.3160 15.3786 15.4157 15.4329 16.5036 16.5129 16.6436 16.6773 17.4067 17.4072 17.4750 17.4785 18.2574 18.2643 18.4372 18.4493 18.9036 18.9051 19.2226 19.2249 19.4383 19.4388 20.1486 20.1600 20.4677 20.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4045 PWs) bands (ev): -60.2377 -60.2377 -59.8347 -59.8347 -53.0436 -53.0436 -30.0211 -30.0190 -29.6355 -29.6238 -28.8401 -28.8375 -28.8100 -28.7917 -28.4141 -28.4049 -28.3853 -28.3832 -25.6478 -25.6400 -22.4857 -22.4806 -22.4777 -22.4760 9.8633 9.8842 12.7408 12.7589 13.6275 13.6406 14.4817 14.5104 14.8437 14.8482 15.7416 15.7570 16.0005 16.0376 16.3091 16.3094 16.3444 16.3990 17.3411 17.3492 17.4029 17.4356 17.9211 17.9455 18.5550 18.5555 18.6089 18.6117 19.2155 19.2401 19.4224 19.4333 19.7070 19.7299 20.4406 20.4530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4017 PWs) bands (ev): -60.2348 -60.2348 -59.8309 -59.8309 -53.0435 -53.0435 -30.0221 -30.0199 -29.6324 -29.6207 -28.8406 -28.8396 -28.8104 -28.7910 -28.4132 -28.4060 -28.3835 -28.3828 -25.6483 -25.6403 -22.4850 -22.4806 -22.4774 -22.4764 9.6624 9.6817 12.9375 12.9521 13.5948 13.6084 14.0529 14.0846 15.0205 15.0217 15.7699 15.8349 15.9224 15.9323 16.1466 16.1539 16.6960 16.7545 16.9515 16.9918 17.5066 17.5284 17.7872 17.8417 18.5507 18.5565 18.8923 18.8955 19.5084 19.5368 19.6399 19.6571 19.9713 20.0212 20.5848 20.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4025 PWs) bands (ev): -60.2368 -60.2368 -59.8308 -59.8308 -53.0434 -53.0434 -30.0242 -30.0230 -29.6228 -29.6163 -28.8382 -28.8378 -28.8128 -28.8015 -28.4071 -28.4042 -28.3849 -28.3849 -25.6473 -25.6427 -22.4833 -22.4814 -22.4758 -22.4758 9.1307 9.1386 12.8389 12.8432 13.7415 13.7749 14.0151 14.0299 15.2022 15.2467 15.4366 15.5041 15.6649 15.6893 16.2542 16.2660 16.7135 16.7309 17.2410 17.2912 17.7785 17.7833 17.9626 17.9883 18.7948 18.7989 19.0607 19.0650 19.3319 19.3374 19.5804 19.5954 20.4575 20.4736 21.9381 21.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8246 0.7766 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 ( 4047 PWs) bands (ev): -60.2388 -60.2388 -59.8337 -59.8337 -53.0434 -53.0434 -30.0228 -30.0228 -29.6218 -29.6218 -28.8401 -28.8401 -28.8034 -28.8034 -28.4080 -28.4080 -28.3833 -28.3833 -25.6453 -25.6453 -22.4841 -22.4841 -22.4755 -22.4755 9.4806 9.4806 12.4904 12.4904 13.8481 13.8713 13.9140 13.9140 15.5002 15.5002 15.5272 15.5943 15.7300 15.7300 16.4125 16.4386 16.4493 16.4493 17.4113 17.4113 17.4767 17.4888 17.5978 17.5978 19.0279 19.0294 19.0491 19.0491 19.1708 19.1708 19.1839 19.1911 19.6365 19.6365 22.9351 22.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4028 PWs) bands (ev): -60.2368 -60.2368 -59.8316 -59.8316 -53.0434 -53.0434 -30.0232 -30.0220 -29.6256 -29.6191 -28.8388 -28.8379 -28.8102 -28.8000 -28.4088 -28.4049 -28.3848 -28.3842 -25.6471 -25.6426 -22.4843 -22.4820 -22.4760 -22.4756 9.3806 9.3895 12.6151 12.6163 13.8053 13.8390 14.1463 14.1526 15.3681 15.3799 15.4397 15.4604 15.5685 15.6534 16.3525 16.3582 16.6467 16.6833 17.3395 17.3430 17.4373 17.4391 18.0481 18.0631 18.8159 18.8171 19.0133 19.0161 19.2599 19.2626 19.3067 19.3127 19.9572 19.9735 21.7302 21.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4983 0.4760 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 ( 4049 PWs) bands (ev): -60.2390 -60.2390 -59.8350 -59.8350 -53.0435 -53.0435 -30.0220 -30.0208 -29.6297 -29.6232 -28.8329 -28.8315 -28.8149 -28.8050 -28.4069 -28.4001 -28.3902 -28.3871 -25.6461 -25.6418 -22.4846 -22.4820 -22.4758 -22.4751 9.5276 9.5368 12.3577 12.3604 14.1716 14.2054 14.7143 14.7162 15.1415 15.1505 15.3160 15.3786 15.4157 15.4329 16.5036 16.5129 16.6436 16.6773 17.4067 17.4072 17.4750 17.4785 18.2574 18.2643 18.4372 18.4493 18.9036 18.9051 19.2226 19.2249 19.4383 19.4388 20.1486 20.1600 20.4677 20.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4052 PWs) bands (ev): -60.2388 -60.2388 -59.8360 -59.8360 -53.0436 -53.0436 -30.0199 -30.0199 -29.6309 -29.6309 -28.8225 -28.8225 -28.8178 -28.8178 -28.4005 -28.4005 -28.3926 -28.3926 -25.6431 -25.6431 -22.4843 -22.4843 -22.4747 -22.4747 9.7969 9.7969 12.2502 12.2502 14.3374 14.3374 14.8752 14.8752 15.2159 15.2159 15.2614 15.2614 15.6169 15.6169 16.4232 16.4232 16.4742 16.4742 17.6602 17.6602 17.7187 17.7187 17.7559 17.7559 18.6137 18.6137 18.7618 18.7618 19.0572 19.0572 19.5598 19.5598 19.7714 19.7714 19.8002 19.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4049 PWs) bands (ev): -60.2378 -60.2378 -59.8356 -59.8356 -53.0436 -53.0436 -30.0200 -30.0186 -29.6364 -29.6283 -28.8324 -28.8307 -28.8140 -28.8011 -28.4101 -28.3996 -28.3917 -28.3864 -25.6457 -25.6404 -22.4857 -22.4824 -22.4760 -22.4750 9.9294 9.9436 12.4573 12.4664 14.2028 14.2218 14.4535 14.4627 15.0645 15.1042 15.6428 15.6908 15.8376 15.8962 16.1975 16.2034 16.3458 16.3725 17.6076 17.6076 17.6873 17.7018 17.9460 17.9510 18.3686 18.3739 18.7211 18.7221 18.9570 18.9795 19.4875 19.5075 19.6286 19.6443 19.7905 19.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4045 PWs) bands (ev): -60.2377 -60.2377 -59.8347 -59.8347 -53.0436 -53.0436 -30.0211 -30.0190 -29.6355 -29.6238 -28.8401 -28.8375 -28.8100 -28.7917 -28.4141 -28.4049 -28.3853 -28.3832 -25.6478 -25.6400 -22.4857 -22.4806 -22.4777 -22.4760 9.8633 9.8842 12.7408 12.7589 13.6275 13.6406 14.4817 14.5104 14.8437 14.8482 15.7416 15.7570 16.0005 16.0376 16.3091 16.3094 16.3444 16.3990 17.3411 17.3492 17.4029 17.4356 17.9211 17.9455 18.5550 18.5555 18.6089 18.6117 19.2155 19.2401 19.4224 19.4333 19.7070 19.7299 20.4406 20.4530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4028 PWs) bands (ev): -60.2364 -60.2364 -59.8320 -59.8320 -53.0435 -53.0435 -30.0224 -30.0208 -29.6290 -29.6209 -28.8407 -28.8402 -28.8079 -28.7943 -28.4117 -28.4071 -28.3830 -28.3827 -25.6476 -25.6421 -22.4853 -22.4827 -22.4761 -22.4759 9.6880 9.7020 12.5425 12.5536 13.7579 13.7680 14.0163 14.0322 15.3791 15.3939 15.6551 15.6651 15.7339 15.7422 16.3695 16.3962 16.5307 16.5735 17.2486 17.2690 17.3896 17.4009 17.6377 17.6727 18.8029 18.8050 18.9518 18.9530 19.2572 19.2676 19.2786 19.2798 19.5535 19.5618 21.7951 21.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7217 0.6889 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 ( 4006 PWs) bands (ev): -60.2356 -60.2356 -59.8277 -59.8277 -53.0432 -53.0432 -30.0261 -30.0256 -29.6151 -29.6122 -28.8331 -28.8324 -28.8184 -28.8144 -28.4006 -28.3989 -28.3892 -28.3886 -25.6459 -25.6439 -22.4809 -22.4798 -22.4753 -22.4751 8.6263 8.6289 12.8215 12.8260 13.9956 14.0442 14.0957 14.1154 14.8560 14.8904 14.9441 14.9980 15.9550 15.9612 16.5741 16.5833 16.7152 16.7264 17.7994 17.8152 17.8760 17.8813 18.3064 18.3136 18.7994 18.8003 19.1444 19.1486 19.5111 19.5150 19.5837 19.5906 21.5129 21.5226 21.6658 21.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7697 0.7586 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 ( 4027 PWs) bands (ev): -60.2385 -60.2385 -59.8298 -59.8298 -53.0431 -53.0431 -30.0273 -30.0268 -29.6116 -29.6087 -28.8339 -28.8332 -28.8204 -28.8151 -28.3997 -28.3988 -28.3889 -28.3888 -25.6462 -25.6441 -22.4796 -22.4789 -22.4754 -22.4753 8.3999 8.4023 13.1620 13.1813 13.5888 13.6229 14.1092 14.1130 14.6609 14.7045 14.9305 14.9852 16.2199 16.2281 16.4277 16.4377 16.7249 16.7267 17.8698 17.9135 18.1737 18.1924 18.2653 18.2801 18.9313 18.9362 19.1121 19.1178 19.4994 19.5079 19.7045 19.7211 22.0373 22.0474 22.2856 22.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 ( 4044 PWs) bands (ev): -60.2390 -60.2390 -59.8335 -59.8335 -53.0434 -53.0434 -30.0238 -30.0225 -29.6250 -29.6179 -28.8383 -28.8321 -28.8158 -28.8030 -28.4066 -28.4020 -28.3873 -28.3861 -25.6470 -25.6422 -22.4836 -22.4811 -22.4760 -22.4756 9.1934 9.2021 12.6050 12.6060 14.0506 14.1103 14.2139 14.2691 15.1720 15.2003 15.2808 15.3383 15.5592 15.5832 16.3788 16.3895 16.7700 16.7990 17.2286 17.2721 17.6409 17.6716 18.2089 18.2329 18.5663 18.5800 19.0469 19.0516 19.3651 19.3766 19.5702 19.5961 20.8602 20.9154 20.9927 21.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4031 PWs) bands (ev): -60.2364 -60.2364 -59.8328 -59.8328 -53.0436 -53.0436 -30.0218 -30.0197 -29.6332 -29.6219 -28.8436 -28.8345 -28.8110 -28.7919 -28.4133 -28.4054 -28.3842 -28.3832 -25.6480 -25.6404 -22.4853 -22.4810 -22.4769 -22.4764 9.7372 9.7561 12.7234 12.7380 13.6415 13.6597 14.3301 14.3610 15.0527 15.0597 15.5905 15.6324 15.8858 15.9563 16.2323 16.2440 16.5861 16.6784 17.1519 17.1831 17.4135 17.4595 17.9264 17.9472 18.5576 18.5636 18.8701 18.8763 19.2411 19.2572 19.4360 19.4604 19.8012 19.8219 20.7496 20.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0183 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4028 PWs) bands (ev): -60.2368 -60.2368 -59.8316 -59.8316 -53.0434 -53.0434 -30.0232 -30.0220 -29.6256 -29.6191 -28.8388 -28.8379 -28.8102 -28.8000 -28.4088 -28.4049 -28.3848 -28.3842 -25.6471 -25.6426 -22.4843 -22.4820 -22.4760 -22.4756 9.3806 9.3895 12.6151 12.6163 13.8053 13.8390 14.1463 14.1526 15.3681 15.3799 15.4397 15.4604 15.5685 15.6534 16.3525 16.3582 16.6467 16.6833 17.3395 17.3430 17.4373 17.4391 18.0481 18.0631 18.8159 18.8171 19.0133 19.0161 19.2599 19.2626 19.3067 19.3127 19.9572 19.9735 21.7302 21.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4983 0.4760 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 ( 4025 PWs) bands (ev): -60.2368 -60.2368 -59.8308 -59.8308 -53.0434 -53.0434 -30.0242 -30.0230 -29.6228 -29.6163 -28.8382 -28.8378 -28.8128 -28.8015 -28.4071 -28.4042 -28.3849 -28.3849 -25.6473 -25.6427 -22.4833 -22.4814 -22.4758 -22.4758 9.1307 9.1386 12.8389 12.8432 13.7415 13.7749 14.0151 14.0299 15.2022 15.2467 15.4366 15.5041 15.6649 15.6893 16.2542 16.2660 16.7135 16.7309 17.2410 17.2912 17.7785 17.7833 17.9626 17.9883 18.7948 18.7989 19.0607 19.0650 19.3319 19.3374 19.5804 19.5954 20.4575 20.4736 21.9381 21.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8246 0.7766 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 ( 4044 PWs) bands (ev): -60.2390 -60.2390 -59.8335 -59.8335 -53.0434 -53.0434 -30.0238 -30.0225 -29.6250 -29.6179 -28.8383 -28.8321 -28.8158 -28.8030 -28.4066 -28.4020 -28.3873 -28.3861 -25.6470 -25.6422 -22.4836 -22.4811 -22.4760 -22.4756 9.1934 9.2021 12.6050 12.6060 14.0506 14.1103 14.2139 14.2691 15.1720 15.2003 15.2808 15.3383 15.5592 15.5832 16.3788 16.3895 16.7700 16.7990 17.2286 17.2721 17.6409 17.6716 18.2089 18.2329 18.5663 18.5800 19.0469 19.0516 19.3651 19.3766 19.5702 19.5961 20.8602 20.9154 20.9927 21.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4049 PWs) bands (ev): -60.2390 -60.2390 -59.8350 -59.8350 -53.0435 -53.0435 -30.0220 -30.0208 -29.6297 -29.6232 -28.8329 -28.8315 -28.8149 -28.8050 -28.4069 -28.4001 -28.3902 -28.3871 -25.6461 -25.6418 -22.4846 -22.4820 -22.4758 -22.4751 9.5276 9.5368 12.3577 12.3604 14.1716 14.2053 14.7143 14.7162 15.1415 15.1505 15.3160 15.3786 15.4157 15.4329 16.5036 16.5129 16.6436 16.6773 17.4067 17.4072 17.4750 17.4785 18.2574 18.2643 18.4372 18.4493 18.9036 18.9051 19.2226 19.2249 19.4383 19.4388 20.1486 20.1600 20.4677 20.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4031 PWs) bands (ev): -60.2361 -60.2361 -59.8333 -59.8333 -53.0436 -53.0436 -30.0206 -30.0188 -29.6360 -29.6256 -28.8411 -28.8265 -28.8155 -28.7956 -28.4123 -28.4018 -28.3884 -28.3848 -25.6468 -25.6400 -22.4856 -22.4813 -22.4765 -22.4758 9.8616 9.8791 12.5307 12.5426 13.9550 13.9732 14.7073 14.7180 14.9699 15.0033 15.4259 15.4426 15.8338 15.8717 16.3414 16.3751 16.4644 16.4874 17.3633 17.3852 17.5301 17.5522 18.1999 18.2319 18.2559 18.2930 18.8227 18.8253 18.9965 19.0139 19.4962 19.5402 19.6793 19.6965 20.1172 20.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3758 0.3327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4038 PWs) bands (ev): -60.2366 -60.2366 -59.8342 -59.8342 -53.0436 -53.0436 -30.0206 -30.0182 -29.6380 -29.6245 -28.8461 -28.8299 -28.8125 -28.7888 -28.4161 -28.4045 -28.3851 -28.3829 -25.6479 -25.6391 -22.4857 -22.4791 -22.4785 -22.4768 9.9434 9.9675 12.8967 12.9290 13.5591 13.5655 14.5548 14.5725 14.7707 14.8093 15.6566 15.6838 16.0619 16.1214 16.2124 16.2212 16.4384 16.4685 17.2921 17.3379 17.4824 17.5039 17.8825 17.9036 18.5059 18.5126 18.7011 18.7188 19.1111 19.1412 19.1847 19.2042 19.8883 19.9191 20.1450 20.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4031 PWs) bands (ev): -60.2364 -60.2364 -59.8328 -59.8328 -53.0436 -53.0436 -30.0218 -30.0197 -29.6332 -29.6219 -28.8436 -28.8345 -28.8110 -28.7919 -28.4133 -28.4054 -28.3842 -28.3832 -25.6480 -25.6404 -22.4853 -22.4810 -22.4769 -22.4764 9.7372 9.7561 12.7234 12.7380 13.6415 13.6597 14.3301 14.3610 15.0527 15.0597 15.5905 15.6324 15.8858 15.9563 16.2323 16.2440 16.5861 16.6784 17.1519 17.1831 17.4135 17.4595 17.9264 17.9472 18.5576 18.5636 18.8701 18.8763 19.2411 19.2572 19.4360 19.4604 19.8012 19.8219 20.7496 20.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0182 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4028 PWs) bands (ev): -60.2364 -60.2364 -59.8320 -59.8320 -53.0435 -53.0435 -30.0224 -30.0208 -29.6290 -29.6209 -28.8407 -28.8402 -28.8079 -28.7943 -28.4117 -28.4071 -28.3830 -28.3827 -25.6476 -25.6421 -22.4853 -22.4827 -22.4761 -22.4759 9.6880 9.7020 12.5425 12.5536 13.7579 13.7680 14.0163 14.0322 15.3791 15.3939 15.6551 15.6651 15.7339 15.7422 16.3695 16.3962 16.5307 16.5735 17.2486 17.2690 17.3896 17.4009 17.6377 17.6727 18.8029 18.8050 18.9518 18.9530 19.2572 19.2675 19.2786 19.2798 19.5535 19.5618 21.7951 21.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7217 0.6889 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 ( 4031 PWs) bands (ev): -60.2364 -60.2364 -59.8328 -59.8328 -53.0436 -53.0436 -30.0218 -30.0197 -29.6332 -29.6219 -28.8436 -28.8345 -28.8110 -28.7919 -28.4133 -28.4054 -28.3842 -28.3832 -25.6480 -25.6404 -22.4853 -22.4810 -22.4769 -22.4764 9.7372 9.7561 12.7234 12.7380 13.6415 13.6597 14.3301 14.3610 15.0527 15.0597 15.5905 15.6324 15.8858 15.9563 16.2323 16.2440 16.5861 16.6784 17.1519 17.1831 17.4135 17.4595 17.9264 17.9472 18.5576 18.5636 18.8701 18.8763 19.2411 19.2572 19.4360 19.4604 19.8012 19.8219 20.7496 20.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0183 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4031 PWs) bands (ev): -60.2361 -60.2361 -59.8333 -59.8333 -53.0436 -53.0436 -30.0206 -30.0188 -29.6360 -29.6256 -28.8411 -28.8265 -28.8155 -28.7956 -28.4123 -28.4018 -28.3884 -28.3848 -25.6468 -25.6400 -22.4856 -22.4813 -22.4765 -22.4758 9.8616 9.8791 12.5307 12.5426 13.9550 13.9732 14.7073 14.7180 14.9699 15.0033 15.4259 15.4426 15.8338 15.8717 16.3414 16.3751 16.4644 16.4874 17.3633 17.3852 17.5301 17.5522 18.1999 18.2319 18.2559 18.2930 18.8227 18.8253 18.9965 19.0139 19.4962 19.5402 19.6793 19.6965 20.1172 20.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3758 0.3327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4049 PWs) bands (ev): -60.2378 -60.2378 -59.8356 -59.8356 -53.0436 -53.0436 -30.0200 -30.0186 -29.6364 -29.6283 -28.8324 -28.8307 -28.8140 -28.8011 -28.4101 -28.3996 -28.3917 -28.3864 -25.6457 -25.6404 -22.4857 -22.4824 -22.4760 -22.4750 9.9294 9.9436 12.4573 12.4664 14.2028 14.2218 14.4535 14.4627 15.0645 15.1042 15.6428 15.6908 15.8376 15.8962 16.1975 16.2034 16.3458 16.3725 17.6076 17.6076 17.6873 17.7018 17.9460 17.9510 18.3686 18.3739 18.7211 18.7221 18.9570 18.9795 19.4875 19.5075 19.6286 19.6443 19.7905 19.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4045 PWs) bands (ev): -60.2377 -60.2377 -59.8347 -59.8347 -53.0436 -53.0436 -30.0211 -30.0190 -29.6355 -29.6238 -28.8401 -28.8375 -28.8100 -28.7917 -28.4141 -28.4049 -28.3853 -28.3832 -25.6478 -25.6400 -22.4857 -22.4806 -22.4777 -22.4760 9.8633 9.8842 12.7408 12.7589 13.6275 13.6406 14.4817 14.5104 14.8437 14.8482 15.7416 15.7570 16.0005 16.0376 16.3091 16.3094 16.3444 16.3990 17.3411 17.3492 17.4029 17.4356 17.9211 17.9455 18.5550 18.5555 18.6089 18.6117 19.2155 19.2401 19.4224 19.4333 19.7070 19.7299 20.4406 20.4530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4031 PWs) bands (ev): -60.2364 -60.2364 -59.8328 -59.8328 -53.0436 -53.0436 -30.0218 -30.0197 -29.6332 -29.6219 -28.8436 -28.8345 -28.8110 -28.7919 -28.4133 -28.4054 -28.3842 -28.3832 -25.6480 -25.6404 -22.4853 -22.4810 -22.4769 -22.4764 9.7372 9.7561 12.7234 12.7380 13.6415 13.6597 14.3301 14.3610 15.0527 15.0597 15.5905 15.6324 15.8858 15.9563 16.2323 16.2440 16.5861 16.6784 17.1519 17.1831 17.4135 17.4595 17.9264 17.9472 18.5576 18.5636 18.8701 18.8763 19.2411 19.2572 19.4360 19.4604 19.8012 19.8219 20.7496 20.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0182 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4017 PWs) bands (ev): -60.2348 -60.2348 -59.8309 -59.8309 -53.0435 -53.0435 -30.0221 -30.0199 -29.6324 -29.6207 -28.8406 -28.8396 -28.8104 -28.7910 -28.4132 -28.4060 -28.3835 -28.3828 -25.6483 -25.6403 -22.4850 -22.4806 -22.4774 -22.4764 9.6624 9.6817 12.9375 12.9521 13.5948 13.6084 14.0529 14.0846 15.0205 15.0217 15.7699 15.8349 15.9224 15.9323 16.1466 16.1539 16.6960 16.7545 16.9516 16.9918 17.5066 17.5284 17.7872 17.8417 18.5507 18.5565 18.8923 18.8955 19.5084 19.5368 19.6399 19.6571 19.9713 20.0212 20.5848 20.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4038 PWs) bands (ev): -60.2366 -60.2366 -59.8342 -59.8342 -53.0436 -53.0436 -30.0206 -30.0182 -29.6380 -29.6245 -28.8461 -28.8299 -28.8125 -28.7888 -28.4161 -28.4045 -28.3851 -28.3829 -25.6479 -25.6391 -22.4857 -22.4791 -22.4785 -22.4768 9.9434 9.9675 12.8967 12.9290 13.5591 13.5655 14.5548 14.5725 14.7707 14.8093 15.6566 15.6838 16.0619 16.1214 16.2124 16.2212 16.4384 16.4685 17.2921 17.3379 17.4824 17.5039 17.8825 17.9036 18.5059 18.5126 18.7011 18.7188 19.1111 19.1412 19.1847 19.2042 19.8883 19.9191 20.1450 20.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.8158 ev ! total energy = -609.50802295 Ry Harris-Foulkes estimate = -609.50802295 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.65751952 Ry hartree contribution = 148.94364754 Ry xc contribution = -71.92682824 Ry ewald contribution = -445.86686734 Ry smearing contrib. (-TS) = -0.00045539 Ry convergence has been achieved in 13 iterations Writing output data file Mn2SiRu.save init_run : 5.65s CPU 3.02s WALL ( 1 calls) electrons : 209.94s CPU 109.45s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 2.66s WALL ( 1 calls) potinit : 0.17s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 180.47s CPU 94.00s WALL ( 13 calls) sum_band : 26.62s CPU 13.92s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.21s CPU 0.10s WALL ( 14 calls) newd : 2.76s CPU 1.49s WALL ( 14 calls) mix_rho : 0.06s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.23s WALL ( 1188 calls) cegterg : 174.93s CPU 91.18s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.36s CPU 1.15s WALL ( 572 calls) addusdens : 0.38s CPU 0.24s WALL ( 13 calls) Called by *egterg: h_psi : 118.28s CPU 62.18s WALL ( 2286 calls) s_psi : 3.29s CPU 1.76s WALL ( 2286 calls) g_psi : 0.16s CPU 0.07s WALL ( 1670 calls) cdiaghg : 43.85s CPU 22.44s WALL ( 2242 calls) cegterg:over : 4.71s CPU 2.38s WALL ( 1670 calls) cegterg:upda : 3.53s CPU 1.82s WALL ( 1670 calls) cegterg:last : 1.38s CPU 0.74s WALL ( 572 calls) cdiaghg:chol : 2.38s CPU 1.22s WALL ( 2242 calls) cdiaghg:inve : 1.32s CPU 0.70s WALL ( 2242 calls) cdiaghg:para : 2.40s CPU 1.23s WALL ( 4484 calls) Called by h_psi: h_psi:vloc : 103.04s CPU 54.43s WALL ( 2286 calls) h_psi:vnl : 15.02s CPU 7.64s WALL ( 2286 calls) add_vuspsi : 9.13s CPU 4.62s WALL ( 2286 calls) General routines calbec : 7.75s CPU 4.05s WALL ( 2858 calls) fft : 0.21s CPU 0.10s WALL ( 262 calls) fftw : 117.79s CPU 62.27s WALL ( 413056 calls) Parallel routines fft_scatter : 51.05s CPU 27.07s WALL ( 413318 calls) PWSCF : 3m39.21s CPU 1m57.88s WALL This run was terminated on: 4:14:15 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=