Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 10 900 900 137 Max 38 38 11 903 903 143 Sum 1345 1345 379 32455 32455 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.8020 a.u. unit-cell volume = 335.8206 (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)= 7.802027 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 32455 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 ( 903) G-vector shells 0.00 Mb ( 260) 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 49.99640, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.3 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 = 3.2 total cpu time spent up to now is 14.7 secs total energy = -694.69172373 Ry Harris-Foulkes estimate = -696.20274914 Ry estimated scf accuracy < 1.87021433 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 3.6 total cpu time spent up to now is 25.8 secs total energy = -691.91670498 Ry Harris-Foulkes estimate = -700.13476353 Ry estimated scf accuracy < 51.05773010 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 3.3 total cpu time spent up to now is 35.7 secs total energy = -694.28472652 Ry Harris-Foulkes estimate = -697.63263299 Ry estimated scf accuracy < 21.65822812 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 3.4 total cpu time spent up to now is 45.1 secs total energy = -694.93721208 Ry Harris-Foulkes estimate = -697.01878074 Ry estimated scf accuracy < 17.85221067 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 2.2 total cpu time spent up to now is 52.7 secs total energy = -695.73029406 Ry Harris-Foulkes estimate = -695.81606465 Ry estimated scf accuracy < 0.82568753 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.8 total cpu time spent up to now is 59.6 secs total energy = -695.77233928 Ry Harris-Foulkes estimate = -695.78720217 Ry estimated scf accuracy < 0.23315680 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.6 total cpu time spent up to now is 66.3 secs total energy = -695.77849508 Ry Harris-Foulkes estimate = -695.78009004 Ry estimated scf accuracy < 0.02004565 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 3.5 total cpu time spent up to now is 74.8 secs total energy = -695.78271483 Ry Harris-Foulkes estimate = -695.78332336 Ry estimated scf accuracy < 0.00611551 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.6 total cpu time spent up to now is 81.5 secs total energy = -695.78306290 Ry Harris-Foulkes estimate = -695.78310377 Ry estimated scf accuracy < 0.00051261 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.8 total cpu time spent up to now is 89.5 secs total energy = -695.78309427 Ry Harris-Foulkes estimate = -695.78309905 Ry estimated scf accuracy < 0.00003645 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 2.5 total cpu time spent up to now is 97.0 secs total energy = -695.78309875 Ry Harris-Foulkes estimate = -695.78310002 Ry estimated scf accuracy < 0.00001581 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.4 secs total energy = -695.78309948 Ry Harris-Foulkes estimate = -695.78309949 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 4.2 total cpu time spent up to now is 114.6 secs total energy = -695.78309963 Ry Harris-Foulkes estimate = -695.78309963 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 1.2 total cpu time spent up to now is 121.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -76.4210 -76.4210 -63.5201 -63.5201 -63.1596 -63.1596 -42.0990 -42.0990 -40.3631 -40.3631 -40.3631 -40.3631 -33.2916 -33.2916 -32.9191 -32.9191 -32.0870 -32.0870 -32.0870 -32.0870 -31.7109 -31.7109 -31.7109 -31.7109 6.1874 6.1874 12.1105 12.1105 12.1105 12.1105 12.3646 12.3646 12.3646 12.3646 12.3944 12.3944 13.5264 13.5264 13.5264 13.5264 13.5512 13.5512 15.2728 15.2728 15.2728 15.2728 15.3481 15.3481 15.4201 15.4201 15.4201 15.4201 16.1390 16.1390 16.1390 16.1390 21.1687 21.1689 21.2065 21.2065 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 0.9993 0.9993 0.8761 0.8761 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4029 PWs) bands (ev): -76.4215 -76.4215 -63.5228 -63.5228 -63.1609 -63.1609 -42.0992 -42.0992 -40.3634 -40.3634 -40.3632 -40.3632 -33.2897 -33.2897 -32.9238 -32.9238 -32.0888 -32.0888 -32.0813 -32.0813 -31.7145 -31.7145 -31.7091 -31.7091 6.4687 6.4687 12.0356 12.0528 12.0528 12.0570 12.1972 12.1972 12.5837 12.6163 12.6174 12.6174 13.4351 13.4351 13.4733 13.4817 13.4943 13.4943 15.0033 15.0033 15.0837 15.1060 15.1155 15.1155 15.4469 15.4748 15.4882 15.4882 16.1073 16.1075 16.1114 16.1114 19.4132 19.4132 20.7994 20.7994 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 0.4963 0.1124 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4062 PWs) bands (ev): -76.4225 -76.4225 -63.5257 -63.5257 -63.1662 -63.1662 -42.0996 -42.0996 -40.3637 -40.3637 -40.3635 -40.3635 -33.2855 -33.2855 -32.9344 -32.9344 -32.0931 -32.0931 -32.0685 -32.0685 -31.7227 -31.7227 -31.7051 -31.7051 7.2808 7.2808 11.5505 11.5505 12.0582 12.0764 12.0837 12.0837 12.9401 12.9706 12.9706 12.9786 13.0973 13.0973 13.4297 13.4411 13.4581 13.4581 14.6355 14.6355 14.7054 14.7077 14.7265 14.7265 15.4988 15.5124 15.5395 15.5395 16.0383 16.0384 16.0384 16.0405 17.4935 17.4935 20.4279 20.4327 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 0.0212 0.0079 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4068 PWs) bands (ev): -76.4226 -76.4226 -63.5253 -63.5253 -63.1681 -63.1681 -42.0997 -42.0997 -40.3639 -40.3639 -40.3637 -40.3637 -33.2820 -33.2820 -32.9429 -32.9429 -32.0964 -32.0964 -32.0579 -32.0579 -31.7295 -31.7295 -31.7019 -31.7019 8.4780 8.4780 10.2506 10.2506 12.1461 12.1539 12.1754 12.1754 13.0875 13.0875 13.1172 13.1308 13.1335 13.1335 13.5403 13.5443 13.5885 13.5885 14.3017 14.3017 14.3531 14.3598 14.4635 14.4635 15.5963 15.6009 15.6379 15.6379 15.9025 15.9025 15.9258 15.9265 16.3953 16.3953 20.2691 20.2696 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 ( 4029 PWs) bands (ev): -76.4215 -76.4215 -63.5228 -63.5228 -63.1609 -63.1609 -42.0992 -42.0992 -40.3634 -40.3634 -40.3632 -40.3632 -33.2897 -33.2897 -32.9238 -32.9238 -32.0888 -32.0888 -32.0813 -32.0813 -31.7145 -31.7145 -31.7091 -31.7091 6.4687 6.4687 12.0356 12.0528 12.0528 12.0570 12.1972 12.1972 12.5837 12.6163 12.6174 12.6174 13.4351 13.4351 13.4733 13.4817 13.4943 13.4943 15.0033 15.0033 15.0837 15.1060 15.1155 15.1155 15.4469 15.4748 15.4882 15.4882 16.1073 16.1075 16.1114 16.1114 19.4132 19.4132 20.7989 20.7996 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 0.4963 0.1124 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4039 PWs) bands (ev): -76.4218 -76.4218 -63.5242 -63.5242 -63.1620 -63.1620 -42.0993 -42.0993 -40.3634 -40.3634 -40.3634 -40.3634 -33.2891 -33.2891 -32.9254 -32.9254 -32.0858 -32.0858 -32.0832 -32.0832 -31.7129 -31.7129 -31.7113 -31.7113 6.5614 6.5614 11.7171 11.7171 12.2803 12.2803 12.5014 12.5014 12.5267 12.5267 12.5598 12.5598 13.2251 13.2251 13.5690 13.5690 13.5858 13.5858 15.0228 15.0228 15.0409 15.0409 15.0941 15.0941 15.3410 15.3410 15.5084 15.5084 16.0103 16.0103 16.1539 16.1539 19.7157 19.7157 19.7363 19.7363 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 0.9996 0.9996 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4047 PWs) bands (ev): -76.4221 -76.4221 -63.5243 -63.5243 -63.1644 -63.1644 -42.0995 -42.0994 -40.3637 -40.3637 -40.3635 -40.3634 -33.2864 -33.2849 -32.9352 -32.9328 -32.0900 -32.0889 -32.0742 -32.0709 -31.7207 -31.7187 -31.7079 -31.7073 7.1926 7.1927 11.4199 11.4210 12.3164 12.3335 12.3456 12.3578 12.8071 12.8269 12.8624 12.8633 12.9545 12.9807 13.5129 13.5209 13.6478 13.6522 14.6465 14.6599 14.7117 14.7121 14.9118 14.9185 15.3552 15.3562 15.5317 15.5443 15.9238 15.9254 16.1329 16.1345 18.0014 18.0040 18.9641 18.9657 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 0.9988 0.9987 0.0019 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4048 PWs) bands (ev): -76.4221 -76.4221 -63.5233 -63.5233 -63.1657 -63.1657 -42.0997 -42.0994 -40.3640 -40.3638 -40.3635 -40.3634 -33.2835 -33.2802 -32.9458 -32.9405 -32.0946 -32.0936 -32.0632 -32.0570 -31.7297 -31.7260 -31.7035 -31.7029 8.2569 8.2571 10.7445 10.7448 11.9503 11.9553 12.3905 12.3951 12.8251 12.8376 13.0425 13.0589 13.2452 13.2534 13.4682 13.4884 13.7502 13.7630 14.2772 14.2820 14.3626 14.3710 14.7323 14.7492 15.5057 15.5071 15.5644 15.5766 15.8327 15.8334 16.0059 16.0077 16.5990 16.6007 18.6708 18.6723 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 0.0129 0.0117 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4050 PWs) bands (ev): -76.4222 -76.4222 -63.5231 -63.5231 -63.1663 -63.1663 -42.0997 -42.0994 -40.3641 -40.3638 -40.3635 -40.3634 -33.2827 -33.2785 -32.9493 -32.9427 -32.0962 -32.0957 -32.0592 -32.0522 -31.7329 -31.7287 -31.7017 -31.7015 8.9674 8.9683 10.0668 10.0677 11.9632 11.9633 12.2889 12.2932 12.8482 12.8624 13.1082 13.1199 13.2492 13.2557 13.6444 13.6717 13.7592 13.7859 14.1898 14.2327 14.2704 14.2714 14.4938 14.5315 15.5437 15.5476 15.6220 15.6232 15.7921 15.8037 15.9697 15.9717 16.2579 16.2630 18.3763 18.3773 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 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4059 PWs) bands (ev): -76.4224 -76.4224 -63.5249 -63.5249 -63.1666 -63.1666 -42.0997 -42.0995 -40.3641 -40.3637 -40.3635 -40.3635 -33.2847 -33.2814 -32.9430 -32.9377 -32.0941 -32.0941 -32.0651 -32.0599 -31.7280 -31.7250 -31.7036 -31.7035 7.8651 7.8653 11.1550 11.1576 12.0695 12.0792 12.1917 12.1923 12.7395 12.7592 13.1170 13.1191 13.1641 13.1649 13.3436 13.3620 13.7369 13.7385 14.2740 14.3257 14.5637 14.5637 14.6969 14.7323 15.4955 15.4956 15.5385 15.5423 15.8136 15.8152 16.1434 16.1450 17.0297 17.0306 18.3773 18.3787 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 0.0269 0.0268 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4049 PWs) bands (ev): -76.4221 -76.4221 -63.5249 -63.5249 -63.1641 -63.1641 -42.0995 -42.0994 -40.3637 -40.3635 -40.3635 -40.3634 -33.2878 -33.2864 -32.9317 -32.9293 -32.0906 -32.0905 -32.0753 -32.0732 -31.7195 -31.7183 -31.7073 -31.7072 6.9259 6.9260 11.7571 11.7680 11.9542 11.9646 12.4799 12.5037 12.6170 12.6175 12.9125 12.9319 13.1336 13.1410 13.3220 13.3291 13.6265 13.6292 14.7206 14.7580 14.8536 14.8721 14.8971 14.9144 15.4182 15.4222 15.5258 15.5375 15.9695 15.9759 16.1607 16.1612 18.7336 18.7382 18.7983 18.7989 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 0.8902 0.8583 0.0030 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4062 PWs) bands (ev): -76.4225 -76.4225 -63.5257 -63.5257 -63.1662 -63.1662 -42.0996 -42.0996 -40.3637 -40.3637 -40.3635 -40.3635 -33.2855 -33.2855 -32.9344 -32.9344 -32.0931 -32.0931 -32.0685 -32.0685 -31.7227 -31.7227 -31.7051 -31.7051 7.2808 7.2808 11.5505 11.5505 12.0582 12.0764 12.0837 12.0837 12.9401 12.9706 12.9706 12.9786 13.0973 13.0973 13.4297 13.4411 13.4581 13.4581 14.6355 14.6355 14.7054 14.7077 14.7265 14.7265 15.4988 15.5124 15.5395 15.5395 16.0383 16.0384 16.0384 16.0405 17.4935 17.4935 20.4313 20.4327 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 0.0212 0.0079 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4047 PWs) bands (ev): -76.4221 -76.4221 -63.5243 -63.5243 -63.1644 -63.1644 -42.0995 -42.0994 -40.3637 -40.3637 -40.3635 -40.3634 -33.2864 -33.2849 -32.9352 -32.9328 -32.0900 -32.0889 -32.0742 -32.0709 -31.7207 -31.7187 -31.7079 -31.7073 7.1926 7.1927 11.4199 11.4210 12.3164 12.3335 12.3456 12.3578 12.8071 12.8269 12.8624 12.8633 12.9545 12.9807 13.5129 13.5209 13.6478 13.6522 14.6465 14.6599 14.7117 14.7121 14.9118 14.9185 15.3552 15.3562 15.5317 15.5443 15.9238 15.9254 16.1329 16.1345 18.0014 18.0040 18.9641 18.9657 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 0.9988 0.9987 0.0019 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4056 PWs) bands (ev): -76.4225 -76.4225 -63.5250 -63.5250 -63.1666 -63.1666 -42.0997 -42.0997 -40.3638 -40.3638 -40.3637 -40.3637 -33.2834 -33.2834 -32.9394 -32.9394 -32.0830 -32.0830 -32.0751 -32.0751 -31.7167 -31.7167 -31.7121 -31.7121 7.6211 7.6211 11.0385 11.0385 12.4832 12.4832 12.6519 12.6519 12.7269 12.7269 12.8650 12.8650 12.8881 12.8881 13.8306 13.8306 13.8379 13.8379 14.5441 14.5441 14.5882 14.5882 14.9429 14.9429 15.0793 15.0793 15.4845 15.4845 15.8438 15.8438 16.0921 16.0921 17.8534 17.8534 17.8607 17.8607 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 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4058 PWs) bands (ev): -76.4225 -76.4225 -63.5243 -63.5243 -63.1678 -63.1678 -42.0998 -42.0996 -40.3641 -40.3640 -40.3638 -40.3635 -33.2820 -33.2786 -32.9493 -32.9440 -32.0895 -32.0846 -32.0702 -32.0599 -31.7268 -31.7207 -31.7092 -31.7064 8.4732 8.4735 10.7656 10.7657 11.9659 11.9698 12.4987 12.5045 12.8673 12.8750 13.0626 13.0770 13.2059 13.2247 13.7469 13.7493 13.9237 13.9334 14.2988 14.2990 14.3840 14.3871 14.9779 14.9821 15.1178 15.1181 15.4624 15.4770 15.7860 15.7876 16.0006 16.0022 16.6842 16.6915 17.2552 17.2597 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 0.2398 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5243 -63.5243 -63.1689 -63.1689 -42.1000 -42.0996 -40.3644 -40.3640 -40.3637 -40.3634 -33.2819 -33.2757 -32.9550 -32.9454 -32.0945 -32.0910 -32.0625 -32.0494 -31.7342 -31.7265 -31.7041 -31.7023 9.3144 9.3159 10.5290 10.5306 11.4139 11.4155 12.3992 12.4032 12.7300 12.7359 13.0971 13.1093 13.5024 13.5240 13.6693 13.7195 13.7566 13.8111 14.2474 14.2685 14.2982 14.3257 14.7041 14.7321 15.3015 15.3058 15.3898 15.4110 15.8585 15.8820 15.9921 16.0003 16.1875 16.2065 16.9132 16.9218 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 0.9850 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5247 -63.5247 -63.1684 -63.1684 -42.0999 -42.0995 -40.3644 -40.3639 -40.3636 -40.3635 -33.2831 -33.2770 -32.9522 -32.9426 -32.0955 -32.0942 -32.0613 -32.0505 -31.7339 -31.7275 -31.7024 -31.7018 8.7861 8.7870 10.9350 10.9389 11.5202 11.5231 12.3374 12.3474 12.5061 12.5186 13.0986 13.1104 13.4478 13.4662 13.6201 13.6523 13.8708 13.8766 14.0716 14.1577 14.3289 14.3443 14.6278 14.6864 15.3829 15.3985 15.4311 15.4423 15.7742 15.8205 16.1615 16.1658 16.6300 16.6558 16.9573 16.9611 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 0.9909 0.9719 0.7588 0.5807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4059 PWs) bands (ev): -76.4224 -76.4224 -63.5249 -63.5249 -63.1666 -63.1666 -42.0997 -42.0995 -40.3641 -40.3637 -40.3635 -40.3635 -33.2847 -33.2814 -32.9430 -32.9377 -32.0941 -32.0941 -32.0651 -32.0599 -31.7280 -31.7250 -31.7036 -31.7035 7.8651 7.8653 11.1550 11.1576 12.0695 12.0792 12.1917 12.1923 12.7395 12.7592 13.1170 13.1191 13.1641 13.1649 13.3436 13.3620 13.7369 13.7385 14.2740 14.3257 14.5637 14.5637 14.6969 14.7323 15.4955 15.4956 15.5385 15.5423 15.8136 15.8152 16.1434 16.1450 17.0297 17.0306 18.3773 18.3787 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 0.0269 0.0268 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4068 PWs) bands (ev): -76.4226 -76.4226 -63.5253 -63.5253 -63.1681 -63.1681 -42.0997 -42.0997 -40.3639 -40.3639 -40.3637 -40.3637 -33.2820 -33.2820 -32.9429 -32.9429 -32.0964 -32.0964 -32.0579 -32.0579 -31.7295 -31.7295 -31.7019 -31.7019 8.4780 8.4780 10.2506 10.2506 12.1461 12.1539 12.1754 12.1754 13.0875 13.0875 13.1172 13.1308 13.1335 13.1335 13.5403 13.5443 13.5885 13.5885 14.3017 14.3017 14.3531 14.3598 14.4635 14.4635 15.5963 15.6009 15.6379 15.6379 15.9025 15.9025 15.9258 15.9265 16.3953 16.3953 20.2685 20.2687 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 ( 4048 PWs) bands (ev): -76.4221 -76.4221 -63.5233 -63.5233 -63.1657 -63.1657 -42.0997 -42.0994 -40.3640 -40.3638 -40.3635 -40.3634 -33.2835 -33.2802 -32.9458 -32.9405 -32.0946 -32.0936 -32.0632 -32.0570 -31.7297 -31.7260 -31.7035 -31.7029 8.2569 8.2571 10.7445 10.7448 11.9503 11.9553 12.3905 12.3951 12.8251 12.8376 13.0425 13.0589 13.2452 13.2534 13.4682 13.4884 13.7502 13.7630 14.2772 14.2820 14.3626 14.3710 14.7323 14.7492 15.5057 15.5071 15.5644 15.5766 15.8327 15.8334 16.0059 16.0077 16.5990 16.6007 18.6707 18.6723 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 0.0129 0.0117 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4058 PWs) bands (ev): -76.4225 -76.4225 -63.5243 -63.5243 -63.1678 -63.1678 -42.0998 -42.0996 -40.3641 -40.3640 -40.3638 -40.3635 -33.2820 -33.2786 -32.9493 -32.9440 -32.0895 -32.0846 -32.0702 -32.0599 -31.7268 -31.7207 -31.7092 -31.7064 8.4732 8.4735 10.7656 10.7657 11.9659 11.9698 12.4987 12.5045 12.8673 12.8750 13.0626 13.0770 13.2059 13.2247 13.7469 13.7493 13.9237 13.9334 14.2988 14.2990 14.3840 14.3871 14.9779 14.9821 15.1178 15.1181 15.4624 15.4770 15.7860 15.7876 16.0006 16.0022 16.6842 16.6915 17.2552 17.2597 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 0.2398 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4068 PWs) bands (ev): -76.4228 -76.4228 -63.5250 -63.5250 -63.1697 -63.1697 -42.0999 -42.0999 -40.3641 -40.3641 -40.3638 -40.3638 -33.2785 -33.2785 -32.9507 -32.9507 -32.0806 -32.0806 -32.0689 -32.0689 -31.7195 -31.7195 -31.7129 -31.7129 9.0359 9.0359 10.4771 10.4771 11.9281 11.9281 12.1764 12.1764 13.1884 13.1884 13.2029 13.2029 13.2736 13.2736 13.9671 13.9671 13.9769 13.9769 14.5915 14.5915 14.6002 14.6002 14.6348 14.6348 15.0736 15.0736 15.3767 15.3767 15.7482 15.7482 15.9294 15.9294 16.3638 16.3638 16.3690 16.3690 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4079 PWs) bands (ev): -76.4230 -76.4230 -63.5257 -63.5257 -63.1711 -63.1711 -42.1001 -42.0998 -40.3643 -40.3642 -40.3640 -40.3636 -33.2801 -33.2757 -32.9556 -32.9490 -32.0892 -32.0813 -32.0700 -32.0553 -31.7294 -31.7208 -31.7106 -31.7062 9.4702 9.4713 10.4565 10.4568 11.6226 11.6250 12.0430 12.0436 13.1301 13.1517 13.3426 13.3476 13.4233 13.4330 13.5380 13.5563 13.9038 13.9277 14.4952 14.5127 14.5659 14.5697 14.9251 14.9281 14.9580 14.9654 15.3351 15.3654 15.8661 15.8718 15.9840 16.0295 16.1178 16.1223 16.1894 16.2256 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 0.9997 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5243 -63.5243 -63.1689 -63.1689 -42.1000 -42.0996 -40.3644 -40.3640 -40.3637 -40.3634 -33.2819 -33.2757 -32.9550 -32.9454 -32.0945 -32.0910 -32.0625 -32.0494 -31.7342 -31.7265 -31.7041 -31.7023 9.3144 9.3159 10.5290 10.5306 11.4139 11.4155 12.3992 12.4032 12.7300 12.7359 13.0971 13.1093 13.5024 13.5240 13.6693 13.7195 13.7566 13.8111 14.2474 14.2685 14.2982 14.3257 14.7041 14.7321 15.3015 15.3058 15.3898 15.4110 15.8585 15.8820 15.9921 16.0003 16.1875 16.2065 16.9132 16.9218 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 0.9850 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4050 PWs) bands (ev): -76.4222 -76.4222 -63.5231 -63.5231 -63.1663 -63.1663 -42.0997 -42.0994 -40.3641 -40.3638 -40.3635 -40.3634 -33.2827 -33.2785 -32.9493 -32.9427 -32.0962 -32.0957 -32.0592 -32.0522 -31.7329 -31.7287 -31.7017 -31.7015 8.9674 8.9683 10.0668 10.0677 11.9632 11.9633 12.2889 12.2932 12.8482 12.8624 13.1082 13.1199 13.2492 13.2557 13.6444 13.6717 13.7592 13.7859 14.1898 14.2327 14.2704 14.2714 14.4938 14.5315 15.5437 15.5476 15.6220 15.6232 15.7921 15.8037 15.9697 15.9717 16.2579 16.2630 18.3763 18.3773 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 0.0008 0.0006 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 ( 4047 PWs) bands (ev): -76.4221 -76.4221 -63.5243 -63.5243 -63.1644 -63.1644 -42.0995 -42.0994 -40.3637 -40.3637 -40.3635 -40.3634 -33.2864 -33.2849 -32.9352 -32.9328 -32.0900 -32.0889 -32.0742 -32.0709 -31.7207 -31.7187 -31.7079 -31.7073 7.1926 7.1927 11.4199 11.4210 12.3164 12.3335 12.3456 12.3578 12.8071 12.8269 12.8624 12.8633 12.9545 12.9807 13.5129 13.5209 13.6478 13.6522 14.6465 14.6599 14.7117 14.7121 14.9118 14.9185 15.3552 15.3562 15.5317 15.5443 15.9238 15.9254 16.1329 16.1345 18.0014 18.0040 18.9641 18.9657 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 0.9988 0.9987 0.0019 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4049 PWs) bands (ev): -76.4221 -76.4221 -63.5249 -63.5249 -63.1641 -63.1641 -42.0995 -42.0994 -40.3637 -40.3635 -40.3635 -40.3634 -33.2878 -33.2864 -32.9317 -32.9293 -32.0906 -32.0905 -32.0753 -32.0732 -31.7195 -31.7183 -31.7073 -31.7072 6.9259 6.9260 11.7571 11.7680 11.9542 11.9646 12.4799 12.5037 12.6170 12.6175 12.9125 12.9319 13.1336 13.1410 13.3220 13.3291 13.6265 13.6292 14.7206 14.7580 14.8536 14.8721 14.8971 14.9144 15.4182 15.4222 15.5258 15.5375 15.9695 15.9759 16.1607 16.1612 18.7336 18.7382 18.7983 18.7989 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 0.8902 0.8583 0.0030 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4060 PWs) bands (ev): -76.4225 -76.4225 -63.5248 -63.5248 -63.1673 -63.1673 -42.0998 -42.0995 -40.3641 -40.3638 -40.3636 -40.3635 -33.2842 -33.2806 -32.9448 -32.9390 -32.0921 -32.0901 -32.0684 -32.0607 -31.7271 -31.7225 -31.7060 -31.7049 7.9445 7.9447 11.0953 11.0972 12.1949 12.2001 12.3310 12.3379 12.6370 12.6573 13.1071 13.1116 13.1861 13.1982 13.4035 13.4104 13.8612 13.8752 14.2551 14.3073 14.5055 14.5311 14.8488 14.8660 15.3154 15.3287 15.5068 15.5319 15.8047 15.8198 16.1121 16.1168 17.3883 17.3944 17.4862 17.4913 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 0.9999 0.9998 0.0119 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5246 -63.5246 -63.1686 -63.1686 -42.1000 -42.0996 -40.3643 -40.3640 -40.3637 -40.3634 -33.2826 -33.2767 -32.9529 -32.9436 -32.0948 -32.0931 -32.0620 -32.0503 -31.7339 -31.7269 -31.7031 -31.7022 8.9646 8.9656 10.6118 10.6135 11.6266 11.6307 12.4367 12.4494 12.5969 12.6188 13.2189 13.2293 13.3037 13.3276 13.5320 13.5752 13.9062 13.9834 14.1221 14.1570 14.3044 14.3418 14.6827 14.7098 15.3623 15.3780 15.5202 15.5294 15.7737 15.8098 16.0161 16.0202 16.3438 16.3548 17.2906 17.3001 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 0.9980 0.9936 0.0045 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4048 PWs) bands (ev): -76.4221 -76.4221 -63.5233 -63.5233 -63.1657 -63.1657 -42.0997 -42.0994 -40.3640 -40.3638 -40.3635 -40.3634 -33.2835 -33.2802 -32.9458 -32.9405 -32.0946 -32.0936 -32.0632 -32.0570 -31.7297 -31.7260 -31.7035 -31.7029 8.2569 8.2571 10.7445 10.7448 11.9503 11.9553 12.3905 12.3951 12.8251 12.8376 13.0425 13.0589 13.2452 13.2534 13.4682 13.4884 13.7502 13.7630 14.2772 14.2820 14.3626 14.3710 14.7323 14.7492 15.5057 15.5071 15.5644 15.5766 15.8327 15.8334 16.0059 16.0077 16.5990 16.6007 18.6707 18.6723 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 0.0129 0.0117 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4059 PWs) bands (ev): -76.4224 -76.4224 -63.5249 -63.5249 -63.1666 -63.1666 -42.0997 -42.0995 -40.3641 -40.3637 -40.3635 -40.3635 -33.2847 -33.2814 -32.9430 -32.9377 -32.0941 -32.0941 -32.0651 -32.0599 -31.7280 -31.7250 -31.7036 -31.7035 7.8651 7.8653 11.1550 11.1576 12.0695 12.0792 12.1917 12.1923 12.7395 12.7592 13.1170 13.1191 13.1641 13.1649 13.3436 13.3620 13.7369 13.7385 14.2740 14.3257 14.5637 14.5637 14.6969 14.7323 15.4955 15.4956 15.5385 15.5423 15.8136 15.8152 16.1434 16.1450 17.0297 17.0306 18.3773 18.3787 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 0.0269 0.0268 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4060 PWs) bands (ev): -76.4225 -76.4225 -63.5248 -63.5248 -63.1673 -63.1673 -42.0998 -42.0995 -40.3641 -40.3638 -40.3636 -40.3635 -33.2842 -33.2806 -32.9448 -32.9390 -32.0921 -32.0901 -32.0684 -32.0607 -31.7271 -31.7225 -31.7060 -31.7049 7.9445 7.9447 11.0953 11.0972 12.1949 12.2001 12.3310 12.3379 12.6370 12.6573 13.1071 13.1116 13.1861 13.1982 13.4035 13.4104 13.8612 13.8752 14.2551 14.3073 14.5055 14.5311 14.8488 14.8660 15.3154 15.3287 15.5068 15.5319 15.8047 15.8198 16.1121 16.1168 17.3883 17.3944 17.4862 17.4913 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 0.9999 0.9998 0.0119 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4058 PWs) bands (ev): -76.4225 -76.4225 -63.5243 -63.5243 -63.1678 -63.1678 -42.0998 -42.0996 -40.3641 -40.3640 -40.3638 -40.3635 -33.2820 -33.2786 -32.9493 -32.9440 -32.0895 -32.0846 -32.0702 -32.0599 -31.7268 -31.7207 -31.7092 -31.7064 8.4732 8.4735 10.7656 10.7657 11.9659 11.9698 12.4987 12.5045 12.8673 12.8750 13.0626 13.0770 13.2059 13.2247 13.7469 13.7493 13.9237 13.9334 14.2988 14.2990 14.3840 14.3871 14.9779 14.9821 15.1178 15.1181 15.4624 15.4770 15.7860 15.7876 16.0006 16.0022 16.6842 16.6915 17.2552 17.2597 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 0.2398 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4061 PWs) bands (ev): -76.4225 -76.4225 -63.5239 -63.5239 -63.1687 -63.1687 -42.1000 -42.0996 -40.3643 -40.3641 -40.3638 -40.3635 -33.2812 -33.2757 -32.9553 -32.9468 -32.0918 -32.0859 -32.0671 -32.0520 -31.7320 -31.7231 -31.7074 -31.7042 9.2289 9.2299 10.6398 10.6410 11.6348 11.6403 12.1505 12.1514 13.0253 13.0438 13.2136 13.2192 13.3216 13.3320 13.7087 13.7141 13.7688 13.8328 14.2572 14.2716 14.5130 14.5319 14.8584 14.8747 15.1486 15.1778 15.4105 15.4452 15.8272 15.8570 15.9611 15.9965 16.2431 16.2791 16.4776 16.4904 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 0.9347 0.5274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4062 PWs) bands (ev): -76.4225 -76.4225 -63.5238 -63.5238 -63.1689 -63.1689 -42.1000 -42.0995 -40.3644 -40.3641 -40.3637 -40.3634 -33.2817 -33.2746 -32.9572 -32.9462 -32.0944 -32.0907 -32.0630 -32.0468 -31.7359 -31.7262 -31.7040 -31.7020 9.5062 9.5081 10.9157 10.9250 11.0964 11.1082 12.1235 12.1248 12.8607 12.8798 13.2110 13.2215 13.4721 13.5031 13.5381 13.5454 13.7939 13.8792 14.1858 14.2246 14.4765 14.4898 14.6644 14.6900 15.3208 15.3624 15.4112 15.4172 15.7912 15.8309 15.9768 15.9846 16.2625 16.2872 16.4900 16.4925 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 0.9999 0.9980 0.9316 0.8974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5246 -63.5246 -63.1686 -63.1686 -42.1000 -42.0996 -40.3643 -40.3640 -40.3637 -40.3634 -33.2826 -33.2767 -32.9529 -32.9436 -32.0948 -32.0931 -32.0620 -32.0503 -31.7338 -31.7269 -31.7031 -31.7022 8.9646 8.9656 10.6118 10.6135 11.6266 11.6307 12.4367 12.4494 12.5969 12.6188 13.2189 13.2293 13.3037 13.3276 13.5320 13.5752 13.9062 13.9834 14.1221 14.1570 14.3044 14.3418 14.6827 14.7098 15.3623 15.3780 15.5202 15.5294 15.7737 15.8098 16.0161 16.0202 16.3438 16.3548 17.2906 17.3001 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 0.9980 0.9936 0.0045 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4050 PWs) bands (ev): -76.4222 -76.4222 -63.5231 -63.5231 -63.1663 -63.1663 -42.0997 -42.0994 -40.3641 -40.3638 -40.3635 -40.3634 -33.2827 -33.2785 -32.9493 -32.9427 -32.0962 -32.0957 -32.0592 -32.0522 -31.7329 -31.7287 -31.7017 -31.7015 8.9674 8.9683 10.0668 10.0677 11.9632 11.9633 12.2889 12.2932 12.8482 12.8624 13.1082 13.1199 13.2492 13.2557 13.6444 13.6717 13.7592 13.7859 14.1898 14.2327 14.2704 14.2714 14.4938 14.5315 15.5437 15.5476 15.6220 15.6232 15.7921 15.8037 15.9697 15.9717 16.2579 16.2630 18.3763 18.3773 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 0.0008 0.0006 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 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5246 -63.5246 -63.1686 -63.1686 -42.1000 -42.0996 -40.3643 -40.3640 -40.3637 -40.3634 -33.2826 -33.2767 -32.9529 -32.9436 -32.0948 -32.0931 -32.0620 -32.0503 -31.7338 -31.7269 -31.7031 -31.7022 8.9646 8.9656 10.6118 10.6135 11.6266 11.6307 12.4367 12.4494 12.5969 12.6188 13.2189 13.2293 13.3037 13.3276 13.5320 13.5752 13.9062 13.9834 14.1221 14.1570 14.3044 14.3418 14.6827 14.7098 15.3623 15.3780 15.5202 15.5294 15.7737 15.8098 16.0161 16.0202 16.3438 16.3548 17.2906 17.3001 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 0.9980 0.9936 0.0045 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4061 PWs) bands (ev): -76.4225 -76.4225 -63.5239 -63.5239 -63.1687 -63.1687 -42.1000 -42.0996 -40.3643 -40.3641 -40.3638 -40.3635 -33.2812 -33.2757 -32.9553 -32.9468 -32.0918 -32.0859 -32.0671 -32.0520 -31.7320 -31.7231 -31.7074 -31.7042 9.2289 9.2299 10.6398 10.6410 11.6348 11.6403 12.1505 12.1514 13.0253 13.0438 13.2136 13.2192 13.3216 13.3320 13.7087 13.7141 13.7688 13.8328 14.2572 14.2716 14.5130 14.5319 14.8584 14.8747 15.1486 15.1778 15.4105 15.4452 15.8272 15.8570 15.9611 15.9965 16.2431 16.2791 16.4776 16.4904 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 0.9347 0.5274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4079 PWs) bands (ev): -76.4230 -76.4230 -63.5257 -63.5257 -63.1711 -63.1711 -42.1001 -42.0998 -40.3643 -40.3642 -40.3640 -40.3636 -33.2801 -33.2757 -32.9556 -32.9490 -32.0892 -32.0813 -32.0700 -32.0553 -31.7294 -31.7208 -31.7106 -31.7062 9.4702 9.4713 10.4565 10.4568 11.6226 11.6250 12.0430 12.0436 13.1301 13.1517 13.3426 13.3476 13.4233 13.4330 13.5380 13.5563 13.9038 13.9277 14.4952 14.5127 14.5659 14.5697 14.9251 14.9281 14.9580 14.9654 15.3351 15.3654 15.8661 15.8718 15.9840 16.0295 16.1178 16.1223 16.1894 16.2256 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 0.9997 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5243 -63.5243 -63.1689 -63.1689 -42.1000 -42.0996 -40.3644 -40.3640 -40.3637 -40.3634 -33.2819 -33.2757 -32.9550 -32.9454 -32.0945 -32.0910 -32.0625 -32.0494 -31.7342 -31.7265 -31.7041 -31.7023 9.3144 9.3159 10.5290 10.5306 11.4139 11.4155 12.3992 12.4032 12.7300 12.7359 13.0971 13.1093 13.5024 13.5240 13.6693 13.7195 13.7566 13.8111 14.2474 14.2685 14.2982 14.3257 14.7041 14.7321 15.3015 15.3058 15.3898 15.4110 15.8585 15.8820 15.9921 16.0003 16.1875 16.2065 16.9132 16.9218 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 0.9850 0.9324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5246 -63.5246 -63.1686 -63.1686 -42.1000 -42.0996 -40.3643 -40.3640 -40.3637 -40.3634 -33.2826 -33.2767 -32.9529 -32.9436 -32.0948 -32.0931 -32.0620 -32.0503 -31.7338 -31.7269 -31.7031 -31.7022 8.9646 8.9656 10.6118 10.6135 11.6266 11.6307 12.4367 12.4494 12.5969 12.6188 13.2189 13.2293 13.3037 13.3276 13.5320 13.5752 13.9062 13.9834 14.1221 14.1570 14.3044 14.3418 14.6827 14.7098 15.3623 15.3780 15.5202 15.5294 15.7737 15.8098 16.0161 16.0202 16.3438 16.3548 17.2906 17.3001 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 0.9980 0.9936 0.0045 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4065 PWs) bands (ev): -76.4226 -76.4226 -63.5247 -63.5247 -63.1684 -63.1684 -42.0999 -42.0995 -40.3644 -40.3639 -40.3636 -40.3635 -33.2831 -33.2770 -32.9522 -32.9426 -32.0955 -32.0942 -32.0613 -32.0505 -31.7339 -31.7275 -31.7024 -31.7018 8.7861 8.7870 10.9350 10.9389 11.5202 11.5231 12.3374 12.3474 12.5061 12.5186 13.0986 13.1104 13.4478 13.4662 13.6201 13.6523 13.8708 13.8766 14.0716 14.1577 14.3289 14.3443 14.6278 14.6864 15.3829 15.3985 15.4311 15.4423 15.7742 15.8205 16.1615 16.1658 16.6300 16.6558 16.9573 16.9611 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 0.9909 0.9719 0.7588 0.5807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4062 PWs) bands (ev): -76.4225 -76.4225 -63.5238 -63.5238 -63.1689 -63.1689 -42.1000 -42.0995 -40.3644 -40.3641 -40.3637 -40.3634 -33.2817 -33.2746 -32.9572 -32.9462 -32.0944 -32.0907 -32.0630 -32.0468 -31.7359 -31.7262 -31.7040 -31.7020 9.5062 9.5081 10.9157 10.9250 11.0964 11.1082 12.1235 12.1248 12.8607 12.8798 13.2110 13.2215 13.4721 13.5031 13.5381 13.5454 13.7939 13.8792 14.1858 14.2246 14.4765 14.4898 14.6644 14.6900 15.3208 15.3624 15.4112 15.4172 15.7912 15.8309 15.9768 15.9846 16.2625 16.2872 16.4900 16.4925 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 0.9999 0.9980 0.9316 0.8974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4467 ev ! total energy = -695.78309963 Ry Harris-Foulkes estimate = -695.78309963 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.57049554 Ry hartree contribution = 212.53498946 Ry xc contribution = -76.94367188 Ry ewald contribution = -453.80355009 Ry smearing contrib. (-TS) = -0.00037157 Ry convergence has been achieved in 14 iterations Writing output data file Mn2AlCo.save init_run : 5.82s CPU 3.03s WALL ( 1 calls) electrons : 223.16s CPU 116.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 2.67s WALL ( 1 calls) potinit : 0.17s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 191.68s CPU 100.11s WALL ( 14 calls) sum_band : 28.47s CPU 15.06s WALL ( 14 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.20s CPU 0.10s WALL ( 15 calls) newd : 3.01s CPU 1.60s WALL ( 15 calls) mix_rho : 0.05s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.25s WALL ( 1276 calls) cegterg : 185.65s CPU 97.03s WALL ( 616 calls) Called by sum_band: sum_band:bec : 2.43s CPU 1.24s WALL ( 616 calls) addusdens : 0.40s CPU 0.26s WALL ( 14 calls) Called by *egterg: h_psi : 128.40s CPU 67.66s WALL ( 2289 calls) s_psi : 3.57s CPU 1.88s WALL ( 2289 calls) g_psi : 0.15s CPU 0.08s WALL ( 1629 calls) cdiaghg : 43.14s CPU 22.11s WALL ( 2245 calls) cegterg:over : 5.06s CPU 2.55s WALL ( 1629 calls) cegterg:upda : 3.86s CPU 2.02s WALL ( 1629 calls) cegterg:last : 1.56s CPU 0.81s WALL ( 616 calls) cdiaghg:chol : 2.33s CPU 1.22s WALL ( 2245 calls) cdiaghg:inve : 1.42s CPU 0.69s WALL ( 2245 calls) cdiaghg:para : 2.40s CPU 1.21s WALL ( 4490 calls) Called by h_psi: h_psi:vloc : 112.23s CPU 59.35s WALL ( 2289 calls) h_psi:vnl : 15.94s CPU 8.20s WALL ( 2289 calls) add_vuspsi : 9.55s CPU 4.91s WALL ( 2289 calls) General routines calbec : 8.57s CPU 4.42s WALL ( 2905 calls) fft : 0.22s CPU 0.11s WALL ( 281 calls) fftw : 128.17s CPU 67.92s WALL ( 440712 calls) Parallel routines fft_scatter : 64.11s CPU 33.72s WALL ( 440993 calls) PWSCF : 3m52.80s CPU 2m 4.93s WALL This run was terminated on: 5:44:18 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=