Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 929 929 143 Max 39 39 12 933 933 147 Sum 1369 1369 397 33487 33487 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.8894 a.u. unit-cell volume = 347.2320 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 7.889417 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 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. # 2 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co 17.00 58.93320 Co( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 242, 62) NL pseudopotentials 0.25 Mb ( 121, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 242, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 51.99808, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.5 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 = 3.0 total cpu time spent up to now is 15.3 secs total energy = -709.80279145 Ry Harris-Foulkes estimate = -710.85545353 Ry estimated scf accuracy < 1.32251329 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.9 secs total energy = -707.57265529 Ry Harris-Foulkes estimate = -715.28060046 Ry estimated scf accuracy < 55.15502124 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 4.1 total cpu time spent up to now is 38.2 secs total energy = -709.71934926 Ry Harris-Foulkes estimate = -711.07726003 Ry estimated scf accuracy < 8.23126905 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.5 total cpu time spent up to now is 46.9 secs total energy = -709.95240980 Ry Harris-Foulkes estimate = -711.42102296 Ry estimated scf accuracy < 14.89228300 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.5 total cpu time spent up to now is 55.1 secs total energy = -710.51969441 Ry Harris-Foulkes estimate = -710.56452904 Ry estimated scf accuracy < 0.24498265 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.6 secs total energy = -710.53560572 Ry Harris-Foulkes estimate = -710.54260415 Ry estimated scf accuracy < 0.05546975 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -710.54075017 Ry Harris-Foulkes estimate = -710.54175543 Ry estimated scf accuracy < 0.04589573 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 76.5 secs total energy = -710.54044847 Ry Harris-Foulkes estimate = -710.54119916 Ry estimated scf accuracy < 0.01211836 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 1.1 total cpu time spent up to now is 83.3 secs total energy = -710.54091539 Ry Harris-Foulkes estimate = -710.54095182 Ry estimated scf accuracy < 0.00083301 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.2 total cpu time spent up to now is 91.4 secs total energy = -710.54096365 Ry Harris-Foulkes estimate = -710.54096722 Ry estimated scf accuracy < 0.00003067 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 3.2 total cpu time spent up to now is 99.8 secs total energy = -710.54096685 Ry Harris-Foulkes estimate = -710.54096798 Ry estimated scf accuracy < 0.00000542 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.2 total cpu time spent up to now is 107.6 secs total energy = -710.54096736 Ry Harris-Foulkes estimate = -710.54096742 Ry estimated scf accuracy < 0.00000106 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 1.8 total cpu time spent up to now is 114.7 secs total energy = -710.54096740 Ry Harris-Foulkes estimate = -710.54096741 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.4 total cpu time spent up to now is 122.3 secs total energy = -710.54096741 Ry Harris-Foulkes estimate = -710.54096741 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 1.5 total cpu time spent up to now is 129.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -74.0833 -74.0833 -61.1000 -61.1000 -60.9867 -60.9867 -39.7923 -39.7923 -38.0625 -38.0625 -38.0625 -38.0625 -30.9214 -30.9214 -30.7359 -30.7359 -29.7264 -29.7264 -29.7264 -29.7264 -29.5289 -29.5289 -29.5289 -29.5289 4.7525 4.7525 12.9025 12.9025 13.2078 13.2078 13.2078 13.2078 14.1193 14.1193 14.1193 14.1193 15.5572 15.5572 15.5572 15.5572 15.5816 15.5816 17.2170 17.2170 17.2170 17.2170 17.2920 17.2920 17.5389 17.5389 17.5389 17.5389 18.1029 18.1029 18.1029 18.1029 19.5692 19.5692 20.5448 20.5448 21.0780 21.0780 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4192 PWs) bands (ev): -74.0810 -74.0810 -61.0867 -61.0867 -60.9801 -60.9801 -39.7918 -39.7918 -38.0622 -38.0622 -38.0622 -38.0622 -30.9176 -30.9176 -30.7419 -30.7419 -29.7295 -29.7295 -29.7185 -29.7185 -29.5348 -29.5348 -29.5254 -29.5254 4.9857 4.9857 12.5937 12.5937 12.9937 12.9937 13.1290 13.1378 14.3529 14.3556 14.3556 14.3721 15.4444 15.4444 15.5230 15.5323 15.5400 15.5400 16.8320 16.8320 17.0126 17.0355 17.0440 17.0440 17.5823 17.6077 17.6136 17.6136 18.1227 18.1254 18.1274 18.1274 19.6491 19.6491 20.7283 20.7283 21.0950 21.0988 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 0.9997 0.9981 0.9971 0.9971 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 ( 4215 PWs) bands (ev): -74.0817 -74.0817 -61.0842 -61.0842 -60.9887 -60.9887 -39.7923 -39.7923 -38.0629 -38.0629 -38.0624 -38.0624 -30.9083 -30.9083 -30.7569 -30.7569 -29.7366 -29.7365 -29.6995 -29.6995 -29.5511 -29.5511 -29.5186 -29.5186 5.6139 5.6139 11.4892 11.4892 12.8497 12.8497 13.0306 13.0385 14.7954 14.8055 14.8055 14.8259 15.0987 15.0987 15.4230 15.4412 15.4429 15.4429 16.4637 16.4637 16.6327 16.6331 16.6331 16.6421 17.5986 17.6102 17.6260 17.6260 18.0312 18.0312 18.0325 18.0400 19.2123 19.2123 20.3797 20.3797 20.8591 20.8591 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 0.9990 0.9977 0.9927 0.9927 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 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0805 -61.0805 -60.9886 -60.9886 -39.7924 -39.7924 -38.0632 -38.0632 -38.0625 -38.0625 -30.8992 -30.8992 -30.7704 -30.7704 -29.7417 -29.7416 -29.6808 -29.6808 -29.5674 -29.5674 -29.5135 -29.5135 6.3229 6.3229 10.3659 10.3659 12.8041 12.8041 13.0021 13.0053 15.0449 15.0449 15.1096 15.1195 15.1195 15.1298 15.4392 15.4519 15.4862 15.4862 16.2391 16.2391 16.3343 16.3345 16.3392 16.3392 17.6541 17.6552 17.6691 17.6691 17.8798 17.8798 17.9074 17.9131 18.2086 18.2086 20.4919 20.4919 20.9055 20.9055 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 0.9454 0.9413 0.8522 0.8522 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 ( 4192 PWs) bands (ev): -74.0810 -74.0810 -61.0867 -61.0867 -60.9801 -60.9801 -39.7918 -39.7918 -38.0622 -38.0622 -38.0622 -38.0622 -30.9176 -30.9176 -30.7419 -30.7419 -29.7295 -29.7295 -29.7185 -29.7185 -29.5348 -29.5348 -29.5254 -29.5254 4.9857 4.9857 12.5937 12.5937 12.9937 12.9937 13.1290 13.1378 14.3529 14.3556 14.3556 14.3721 15.4444 15.4444 15.5230 15.5323 15.5400 15.5400 16.8320 16.8320 17.0126 17.0355 17.0440 17.0440 17.5823 17.6077 17.6136 17.6136 18.1227 18.1254 18.1274 18.1274 19.6491 19.6491 20.7283 20.7283 21.0950 21.0988 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 0.9997 0.9981 0.9971 0.9971 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 ( 4212 PWs) bands (ev): -74.0815 -74.0815 -61.0877 -61.0877 -60.9839 -60.9839 -39.7920 -39.7920 -38.0624 -38.0624 -38.0623 -38.0623 -30.9163 -30.9163 -30.7441 -30.7441 -29.7245 -29.7245 -29.7226 -29.7226 -29.5312 -29.5312 -29.5298 -29.5298 5.0611 5.0611 12.3117 12.3117 13.1271 13.1271 13.3180 13.3180 14.2754 14.2754 14.4024 14.4024 15.2319 15.2319 15.5954 15.5954 15.6116 15.6116 16.8390 16.8390 16.8925 16.8925 16.9772 16.9772 17.5016 17.5016 17.6454 17.6454 18.0156 18.0156 18.1628 18.1628 19.3780 19.3780 20.6076 20.6076 20.8036 20.8036 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 0.9705 0.9705 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 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0829 -61.0829 -60.9859 -60.9859 -39.7922 -39.7920 -38.0628 -38.0626 -38.0624 -38.0624 -30.9091 -30.9080 -30.7570 -30.7557 -29.7318 -29.7312 -29.7073 -29.7056 -29.5454 -29.5441 -29.5231 -29.5228 5.5527 5.5528 11.6473 11.6501 12.9623 12.9644 13.2472 13.2530 14.5984 14.6092 14.6767 14.6816 14.9152 14.9217 15.4946 15.5019 15.5782 15.5848 16.4430 16.4569 16.5430 16.5440 16.8603 16.8657 17.4741 17.4757 17.6649 17.6795 17.8997 17.9037 18.1270 18.1292 19.3405 19.3445 19.6247 19.6315 20.2381 20.2398 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 0.8873 0.7287 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 ( 4199 PWs) bands (ev): -74.0813 -74.0813 -61.0803 -61.0803 -60.9893 -60.9893 -39.7926 -39.7922 -38.0635 -38.0630 -38.0625 -38.0625 -30.9004 -30.8974 -30.7725 -30.7692 -29.7393 -29.7388 -29.6871 -29.6834 -29.5647 -29.5616 -29.5160 -29.5157 6.2495 6.2499 10.7748 10.7791 12.6049 12.6109 13.1160 13.1189 14.7257 14.7322 14.9604 14.9742 15.0951 15.1061 15.4736 15.4811 15.6209 15.6384 16.1670 16.1768 16.2445 16.2466 16.6557 16.6646 17.5715 17.5767 17.6381 17.6484 17.7743 17.7809 17.9437 17.9523 18.4053 18.4114 19.4706 19.4726 19.9233 19.9248 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 0.9826 0.9635 0.0025 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4198 PWs) bands (ev): -74.0812 -74.0812 -61.0788 -61.0788 -60.9905 -60.9905 -39.7927 -39.7922 -38.0637 -38.0631 -38.0625 -38.0625 -30.8974 -30.8935 -30.7780 -30.7736 -29.7420 -29.7418 -29.6784 -29.6741 -29.5732 -29.5692 -29.5133 -29.5132 6.5407 6.5414 10.4108 10.4146 12.5242 12.5317 12.9844 12.9851 14.7175 14.7265 15.1026 15.1141 15.1988 15.2015 15.5568 15.5788 15.6971 15.7192 16.0941 16.1290 16.2252 16.2313 16.3716 16.3995 17.5968 17.5998 17.6545 17.6567 17.7406 17.7630 17.9042 17.9108 18.0807 18.0911 19.5514 19.5562 19.9218 19.9236 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 0.9991 0.9989 0.9441 0.9349 0.0292 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4213 PWs) bands (ev): -74.0816 -74.0816 -61.0822 -61.0822 -60.9905 -60.9905 -39.7926 -39.7922 -38.0634 -38.0629 -38.0626 -38.0625 -30.9035 -30.9007 -30.7678 -30.7646 -29.7389 -29.7388 -29.6904 -29.6881 -29.5609 -29.5586 -29.5164 -29.5164 6.0197 6.0201 11.1154 11.1194 12.7023 12.7095 12.9215 12.9256 14.6232 14.6394 15.0941 15.0980 15.1376 15.1467 15.2727 15.2734 15.6857 15.6923 16.0733 16.1109 16.5114 16.5209 16.5664 16.5925 17.5291 17.5443 17.6650 17.6733 17.8027 17.8095 18.1308 18.1372 18.7918 18.7978 19.7139 19.7165 20.2345 20.2388 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 0.8859 0.8090 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4179 PWs) bands (ev): -74.0806 -74.0806 -61.0806 -61.0806 -60.9835 -60.9835 -39.7920 -39.7918 -38.0626 -38.0623 -38.0622 -38.0622 -30.9124 -30.9113 -30.7517 -30.7505 -29.7328 -29.7326 -29.7088 -29.7081 -29.5435 -29.5427 -29.5221 -29.5221 5.3496 5.3498 12.0103 12.0123 12.8541 12.8578 13.1687 13.1757 14.4180 14.4308 14.7221 14.7371 15.1649 15.1711 15.3773 15.3851 15.6256 15.6271 16.4925 16.5308 16.7107 16.7420 16.8576 16.8734 17.5234 17.5366 17.6923 17.7075 17.9770 17.9905 18.2042 18.2074 19.7357 19.7407 20.1431 20.1673 20.6597 20.6704 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 0.5120 0.2549 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 ( 4215 PWs) bands (ev): -74.0817 -74.0817 -61.0842 -61.0842 -60.9887 -60.9887 -39.7923 -39.7923 -38.0629 -38.0629 -38.0624 -38.0624 -30.9083 -30.9083 -30.7569 -30.7569 -29.7366 -29.7365 -29.6995 -29.6995 -29.5511 -29.5511 -29.5186 -29.5186 5.6139 5.6139 11.4892 11.4892 12.8497 12.8497 13.0306 13.0385 14.7954 14.8055 14.8055 14.8259 15.0987 15.0987 15.4230 15.4412 15.4429 15.4429 16.4637 16.4637 16.6327 16.6331 16.6331 16.6421 17.5986 17.6102 17.6260 17.6260 18.0312 18.0312 18.0325 18.0400 19.2123 19.2123 20.3797 20.3797 20.8591 20.8591 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 0.9990 0.9977 0.9927 0.9927 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 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0829 -61.0829 -60.9859 -60.9859 -39.7922 -39.7920 -38.0628 -38.0626 -38.0624 -38.0624 -30.9091 -30.9080 -30.7570 -30.7557 -29.7318 -29.7312 -29.7073 -29.7056 -29.5454 -29.5441 -29.5231 -29.5228 5.5527 5.5528 11.6473 11.6501 12.9623 12.9644 13.2472 13.2530 14.5984 14.6092 14.6767 14.6816 14.9152 14.9217 15.4946 15.5019 15.5782 15.5848 16.4430 16.4569 16.5430 16.5440 16.8603 16.8657 17.4741 17.4757 17.6649 17.6795 17.8997 17.9037 18.1270 18.1292 19.3405 19.3445 19.6247 19.6315 20.2381 20.2398 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 0.8873 0.7287 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 ( 4156 PWs) bands (ev): -74.0801 -74.0801 -61.0762 -61.0762 -60.9835 -60.9835 -39.7920 -39.7920 -38.0625 -38.0625 -38.0625 -38.0625 -30.9029 -30.9029 -30.7647 -30.7647 -29.7197 -29.7197 -29.7147 -29.7147 -29.5368 -29.5368 -29.5327 -29.5327 5.8664 5.8664 11.2446 11.2446 13.3363 13.3363 13.5756 13.5756 14.4327 14.4327 14.5024 14.5024 14.6878 14.6878 15.5617 15.5617 15.5751 15.5751 16.3625 16.3625 16.4140 16.4140 16.9109 16.9109 17.2740 17.2740 17.6240 17.6240 17.8209 17.8209 18.0314 18.0314 18.5834 18.5834 19.3987 19.3987 19.4473 19.4473 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 0.9937 0.9937 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4191 PWs) bands (ev): -74.0811 -74.0811 -61.0777 -61.0777 -60.9905 -60.9905 -39.7927 -39.7923 -38.0635 -38.0631 -38.0628 -38.0627 -30.8962 -30.8930 -30.7787 -30.7752 -29.7312 -29.7286 -29.6986 -29.6925 -29.5558 -29.5511 -29.5244 -29.5228 6.4041 6.4045 10.8887 10.8949 12.8115 12.8205 13.4603 13.4623 14.2705 14.2721 14.6861 14.6991 14.9639 14.9754 15.4812 15.4847 15.5868 15.6044 16.2044 16.2090 16.2556 16.2595 16.9041 16.9046 17.2110 17.2117 17.5518 17.5724 17.7417 17.7418 17.8666 17.8767 18.3229 18.3419 18.6299 18.6317 18.9042 18.9049 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 0.9999 0.0271 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4181 PWs) bands (ev): -74.0808 -74.0808 -61.0747 -61.0747 -60.9911 -60.9911 -39.7928 -39.7921 -38.0639 -38.0631 -38.0627 -38.0625 -30.8930 -30.8866 -30.7870 -30.7801 -29.7394 -29.7378 -29.6812 -29.6726 -29.5737 -29.5661 -29.5164 -29.5155 6.7641 6.7650 10.8987 10.9184 11.8927 11.9187 13.2440 13.2448 14.2131 14.2145 15.0580 15.0708 15.2023 15.2123 15.5890 15.5892 15.7341 15.7801 16.0815 16.1041 16.1687 16.1927 16.6149 16.6314 17.4055 17.4097 17.4260 17.4483 17.7566 17.8030 17.9050 17.9260 18.0922 18.1172 18.4860 18.5043 18.7264 18.7356 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 0.0092 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4207 PWs) bands (ev): -74.0815 -74.0815 -61.0787 -61.0787 -60.9930 -60.9930 -39.7929 -39.7922 -38.0640 -38.0631 -38.0627 -38.0626 -30.8967 -30.8908 -30.7815 -30.7750 -29.7412 -29.7409 -29.6795 -29.6730 -29.5739 -29.5679 -29.5144 -29.5141 6.5511 6.5521 11.0593 11.0780 11.9005 11.9250 13.0006 13.0028 14.3794 14.3868 15.0916 15.1030 15.4204 15.4250 15.5633 15.5810 15.6464 15.6595 15.9561 16.0243 16.2636 16.2640 16.4733 16.5182 17.4164 17.4311 17.5763 17.5836 17.7286 17.7887 18.1870 18.2043 18.4269 18.4456 18.6154 18.6332 19.1721 19.1831 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 0.9997 0.0678 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4213 PWs) bands (ev): -74.0816 -74.0816 -61.0822 -61.0822 -60.9905 -60.9905 -39.7926 -39.7922 -38.0634 -38.0629 -38.0626 -38.0625 -30.9035 -30.9007 -30.7678 -30.7646 -29.7389 -29.7388 -29.6904 -29.6881 -29.5609 -29.5586 -29.5164 -29.5164 6.0197 6.0201 11.1154 11.1194 12.7023 12.7095 12.9215 12.9256 14.6232 14.6394 15.0941 15.0980 15.1376 15.1467 15.2727 15.2734 15.6857 15.6923 16.0733 16.1109 16.5114 16.5209 16.5664 16.5925 17.5291 17.5443 17.6650 17.6733 17.8027 17.8095 18.1308 18.1372 18.7918 18.7978 19.7139 19.7165 20.2345 20.2388 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 0.8859 0.8090 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0805 -61.0805 -60.9886 -60.9886 -39.7924 -39.7924 -38.0632 -38.0632 -38.0625 -38.0625 -30.8992 -30.8992 -30.7704 -30.7704 -29.7417 -29.7416 -29.6808 -29.6808 -29.5674 -29.5674 -29.5135 -29.5135 6.3229 6.3229 10.3659 10.3659 12.8041 12.8041 13.0021 13.0053 15.0449 15.0449 15.1096 15.1195 15.1195 15.1298 15.4392 15.4519 15.4862 15.4862 16.2391 16.2391 16.3343 16.3345 16.3392 16.3392 17.6541 17.6552 17.6691 17.6691 17.8798 17.8798 17.9074 17.9131 18.2086 18.2086 20.4919 20.4919 20.9055 20.9055 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 0.9454 0.9413 0.8522 0.8522 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 ( 4199 PWs) bands (ev): -74.0813 -74.0813 -61.0803 -61.0803 -60.9893 -60.9893 -39.7926 -39.7922 -38.0635 -38.0630 -38.0625 -38.0625 -30.9004 -30.8974 -30.7725 -30.7692 -29.7393 -29.7388 -29.6871 -29.6834 -29.5647 -29.5616 -29.5160 -29.5157 6.2495 6.2499 10.7748 10.7791 12.6049 12.6109 13.1160 13.1189 14.7257 14.7322 14.9604 14.9742 15.0951 15.1061 15.4736 15.4811 15.6209 15.6384 16.1670 16.1768 16.2445 16.2466 16.6557 16.6646 17.5715 17.5767 17.6381 17.6484 17.7743 17.7809 17.9437 17.9523 18.4053 18.4114 19.4706 19.4726 19.9233 19.9248 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 0.9825 0.9635 0.0025 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4191 PWs) bands (ev): -74.0811 -74.0811 -61.0777 -61.0777 -60.9905 -60.9905 -39.7927 -39.7923 -38.0635 -38.0631 -38.0628 -38.0627 -30.8962 -30.8930 -30.7787 -30.7752 -29.7312 -29.7286 -29.6986 -29.6925 -29.5558 -29.5511 -29.5244 -29.5228 6.4041 6.4045 10.8887 10.8949 12.8115 12.8205 13.4603 13.4623 14.2705 14.2721 14.6861 14.6991 14.9639 14.9754 15.4812 15.4847 15.5868 15.6044 16.2044 16.2090 16.2556 16.2595 16.9041 16.9046 17.2110 17.2117 17.5518 17.5724 17.7417 17.7418 17.8666 17.8767 18.3229 18.3419 18.6299 18.6317 18.9042 18.9049 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 0.9999 0.0271 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4184 PWs) bands (ev): -74.0809 -74.0809 -61.0750 -61.0750 -60.9917 -60.9917 -39.7925 -39.7925 -38.0632 -38.0632 -38.0630 -38.0630 -30.8889 -30.8889 -30.7847 -30.7847 -29.7155 -29.7155 -29.7091 -29.7091 -29.5407 -29.5407 -29.5360 -29.5360 6.6919 6.6919 10.6444 10.6444 13.5342 13.5342 13.8194 13.8194 13.8449 13.8449 13.9169 13.9169 15.1677 15.1677 15.4040 15.4040 15.4146 15.4146 16.3229 16.3229 16.3707 16.3707 16.8252 16.8252 17.0072 17.0072 17.4848 17.4848 17.7174 17.7174 17.7338 17.7338 18.2207 18.2207 18.3350 18.3350 18.3472 18.3472 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 0.1423 0.1423 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4182 PWs) bands (ev): -74.0809 -74.0809 -61.0735 -61.0735 -60.9930 -60.9930 -39.7928 -39.7923 -38.0638 -38.0632 -38.0629 -38.0628 -30.8889 -30.8843 -30.7904 -30.7853 -29.7305 -29.7266 -29.6958 -29.6870 -29.5601 -29.5530 -29.5257 -29.5232 6.8552 6.8559 10.7271 10.7370 12.5738 12.5912 13.5687 13.5690 13.8479 13.8487 14.6539 14.6641 15.1449 15.1592 15.4471 15.4491 15.5482 15.5784 16.2590 16.2645 16.3071 16.3076 16.8899 16.8957 16.9990 17.0032 17.4258 17.4562 17.7177 17.7233 17.7970 17.8250 18.1512 18.1607 18.1797 18.1845 18.2022 18.2093 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 0.1396 0.0969 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4181 PWs) bands (ev): -74.0808 -74.0808 -61.0747 -61.0747 -60.9911 -60.9911 -39.7928 -39.7921 -38.0639 -38.0631 -38.0627 -38.0625 -30.8930 -30.8866 -30.7870 -30.7801 -29.7394 -29.7378 -29.6812 -29.6726 -29.5737 -29.5661 -29.5164 -29.5155 6.7641 6.7650 10.8987 10.9184 11.8927 11.9187 13.2440 13.2448 14.2131 14.2145 15.0580 15.0708 15.2023 15.2123 15.5890 15.5892 15.7341 15.7801 16.0815 16.1041 16.1687 16.1927 16.6149 16.6314 17.4055 17.4097 17.4260 17.4483 17.7566 17.8030 17.9050 17.9260 18.0922 18.1172 18.4860 18.5043 18.7264 18.7356 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 0.0092 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4198 PWs) bands (ev): -74.0812 -74.0812 -61.0788 -61.0788 -60.9905 -60.9905 -39.7927 -39.7922 -38.0637 -38.0631 -38.0625 -38.0625 -30.8974 -30.8935 -30.7780 -30.7736 -29.7420 -29.7418 -29.6784 -29.6741 -29.5732 -29.5692 -29.5133 -29.5132 6.5407 6.5414 10.4108 10.4146 12.5242 12.5317 12.9844 12.9851 14.7175 14.7265 15.1026 15.1141 15.1988 15.2015 15.5568 15.5788 15.6971 15.7192 16.0941 16.1290 16.2252 16.2313 16.3716 16.3995 17.5968 17.5998 17.6545 17.6567 17.7406 17.7630 17.9042 17.9108 18.0807 18.0911 19.5514 19.5562 19.9218 19.9236 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 0.9991 0.9989 0.9441 0.9348 0.0292 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0829 -61.0829 -60.9859 -60.9859 -39.7922 -39.7920 -38.0628 -38.0626 -38.0624 -38.0624 -30.9091 -30.9080 -30.7570 -30.7557 -29.7318 -29.7312 -29.7073 -29.7056 -29.5454 -29.5441 -29.5231 -29.5228 5.5527 5.5528 11.6473 11.6501 12.9623 12.9644 13.2472 13.2530 14.5984 14.6092 14.6767 14.6816 14.9152 14.9217 15.4946 15.5019 15.5782 15.5848 16.4430 16.4569 16.5430 16.5440 16.8603 16.8657 17.4741 17.4757 17.6649 17.6795 17.8997 17.9037 18.1270 18.1292 19.3405 19.3445 19.6246 19.6315 20.2381 20.2398 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 0.8873 0.7287 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 ( 4179 PWs) bands (ev): -74.0806 -74.0806 -61.0806 -61.0806 -60.9835 -60.9835 -39.7920 -39.7918 -38.0626 -38.0623 -38.0622 -38.0622 -30.9124 -30.9113 -30.7517 -30.7505 -29.7328 -29.7326 -29.7088 -29.7081 -29.5435 -29.5427 -29.5221 -29.5221 5.3496 5.3498 12.0103 12.0123 12.8541 12.8578 13.1687 13.1757 14.4180 14.4308 14.7221 14.7371 15.1649 15.1711 15.3773 15.3851 15.6256 15.6271 16.4925 16.5308 16.7107 16.7420 16.8576 16.8734 17.5234 17.5366 17.6923 17.7075 17.9770 17.9905 18.2042 18.2074 19.7357 19.7407 20.1432 20.1673 20.6597 20.6704 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 0.5120 0.2549 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 ( 4185 PWs) bands (ev): -74.0809 -74.0809 -61.0785 -61.0785 -60.9880 -60.9880 -39.7925 -39.7921 -38.0633 -38.0628 -38.0626 -38.0624 -30.9019 -30.8988 -30.7704 -30.7669 -29.7354 -29.7344 -29.6954 -29.6914 -29.5574 -29.5539 -29.5198 -29.5192 6.0807 6.0811 11.1837 11.1899 12.7638 12.7824 13.0549 13.0731 14.5352 14.5502 14.8705 14.8737 15.0208 15.0387 15.3661 15.3737 15.7073 15.7207 16.0948 16.1278 16.3769 16.3984 16.7844 16.7930 17.3986 17.4159 17.6377 17.6728 17.7935 17.8159 18.0959 18.1096 18.8988 18.9261 19.0715 19.0825 19.1975 19.2171 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 0.9830 0.8150 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0772 -61.0772 -60.9922 -60.9922 -39.7929 -39.7922 -38.0639 -38.0632 -38.0627 -38.0625 -30.8954 -30.8897 -30.7830 -30.7766 -29.7402 -29.7396 -29.6809 -29.6735 -29.5732 -29.5666 -29.5154 -29.5147 6.6210 6.6218 10.8519 10.8646 12.1342 12.1539 13.0208 13.0313 14.4193 14.4288 15.0776 15.0914 15.1948 15.2030 15.4971 15.5257 15.8078 15.8698 15.9769 16.0083 16.1825 16.2208 16.5992 16.6117 17.4240 17.4350 17.5844 17.6010 17.7201 17.7747 17.9254 17.9352 18.2069 18.2162 18.7230 18.7538 18.9284 18.9465 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 0.9988 0.1192 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4199 PWs) bands (ev): -74.0813 -74.0813 -61.0803 -61.0803 -60.9893 -60.9893 -39.7926 -39.7922 -38.0635 -38.0630 -38.0625 -38.0625 -30.9004 -30.8974 -30.7725 -30.7692 -29.7393 -29.7388 -29.6871 -29.6834 -29.5647 -29.5616 -29.5160 -29.5157 6.2495 6.2499 10.7748 10.7791 12.6049 12.6109 13.1160 13.1189 14.7257 14.7322 14.9604 14.9742 15.0951 15.1061 15.4736 15.4811 15.6209 15.6384 16.1670 16.1768 16.2445 16.2466 16.6557 16.6646 17.5715 17.5767 17.6381 17.6484 17.7743 17.7809 17.9437 17.9523 18.4053 18.4114 19.4706 19.4726 19.9233 19.9248 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 0.9826 0.9636 0.0025 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4213 PWs) bands (ev): -74.0816 -74.0816 -61.0822 -61.0822 -60.9905 -60.9905 -39.7926 -39.7922 -38.0634 -38.0629 -38.0626 -38.0625 -30.9035 -30.9007 -30.7678 -30.7646 -29.7389 -29.7388 -29.6904 -29.6881 -29.5609 -29.5586 -29.5164 -29.5164 6.0197 6.0201 11.1154 11.1194 12.7023 12.7095 12.9215 12.9256 14.6232 14.6394 15.0941 15.0980 15.1376 15.1467 15.2727 15.2734 15.6857 15.6923 16.0733 16.1109 16.5114 16.5209 16.5664 16.5925 17.5291 17.5443 17.6650 17.6733 17.8027 17.8095 18.1308 18.1372 18.7918 18.7978 19.7139 19.7165 20.2345 20.2388 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 0.8859 0.8090 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4185 PWs) bands (ev): -74.0809 -74.0809 -61.0785 -61.0785 -60.9880 -60.9880 -39.7925 -39.7921 -38.0633 -38.0628 -38.0626 -38.0624 -30.9019 -30.8988 -30.7704 -30.7669 -29.7354 -29.7344 -29.6954 -29.6914 -29.5574 -29.5539 -29.5198 -29.5192 6.0807 6.0811 11.1837 11.1899 12.7638 12.7824 13.0549 13.0731 14.5352 14.5502 14.8705 14.8737 15.0208 15.0387 15.3661 15.3737 15.7073 15.7207 16.0948 16.1278 16.3769 16.3984 16.7844 16.7930 17.3986 17.4159 17.6377 17.6728 17.7935 17.8159 18.0959 18.1096 18.8988 18.9261 19.0715 19.0825 19.1975 19.2171 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 0.9830 0.8150 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4191 PWs) bands (ev): -74.0811 -74.0811 -61.0777 -61.0777 -60.9905 -60.9905 -39.7927 -39.7923 -38.0635 -38.0631 -38.0628 -38.0627 -30.8962 -30.8930 -30.7787 -30.7752 -29.7312 -29.7286 -29.6986 -29.6925 -29.5558 -29.5511 -29.5244 -29.5228 6.4041 6.4045 10.8887 10.8949 12.8115 12.8205 13.4603 13.4623 14.2705 14.2721 14.6861 14.6991 14.9639 14.9754 15.4812 15.4847 15.5868 15.6044 16.2044 16.2090 16.2556 16.2595 16.9041 16.9046 17.2110 17.2117 17.5518 17.5724 17.7417 17.7418 17.8666 17.8767 18.3229 18.3419 18.6299 18.6317 18.9042 18.9049 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 0.9999 0.0271 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4213 PWs) bands (ev): -74.0817 -74.0817 -61.0777 -61.0777 -60.9958 -60.9958 -39.7931 -39.7925 -38.0639 -38.0635 -38.0630 -38.0627 -30.8914 -30.8857 -30.7884 -30.7822 -29.7351 -29.7325 -29.6894 -29.6803 -29.5666 -29.5588 -29.5212 -29.5194 6.7698 6.7706 10.8718 10.8861 12.4328 12.4573 13.0264 13.0419 14.2446 14.2545 14.8327 14.8355 15.1145 15.1261 15.4331 15.4431 15.6611 15.7085 16.1630 16.1691 16.2246 16.2399 16.8085 16.8236 17.1757 17.1900 17.4924 17.5318 17.7140 17.7406 17.7709 17.8218 18.1151 18.1437 18.1921 18.2184 18.4427 18.4463 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 0.1748 0.0293 0.0032 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4200 PWs) bands (ev): -74.0814 -74.0814 -61.0758 -61.0758 -60.9948 -60.9948 -39.7931 -39.7923 -38.0641 -38.0634 -38.0629 -38.0625 -30.8913 -30.8838 -30.7908 -30.7825 -29.7396 -29.7384 -29.6796 -29.6688 -29.5771 -29.5674 -29.5165 -29.5152 6.8670 6.8681 11.2500 11.3484 11.5420 11.6484 12.9214 12.9295 14.2215 14.2318 15.1028 15.1134 15.1697 15.1784 15.5260 15.5460 15.7380 15.8227 16.0957 16.1291 16.2018 16.2111 16.6271 16.6412 17.4055 17.4147 17.4580 17.4850 17.6633 17.7165 17.8108 17.8668 18.0395 18.0983 18.1932 18.2229 18.4185 18.4293 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 0.8982 0.1505 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0772 -61.0772 -60.9922 -60.9922 -39.7929 -39.7922 -38.0639 -38.0632 -38.0627 -38.0625 -30.8954 -30.8897 -30.7830 -30.7766 -29.7402 -29.7396 -29.6809 -29.6735 -29.5732 -29.5666 -29.5154 -29.5147 6.6210 6.6218 10.8519 10.8646 12.1342 12.1539 13.0208 13.0313 14.4193 14.4288 15.0776 15.0914 15.1948 15.2030 15.4971 15.5257 15.8078 15.8698 15.9769 16.0083 16.1825 16.2208 16.5992 16.6117 17.4240 17.4351 17.5844 17.6010 17.7201 17.7747 17.9254 17.9352 18.2069 18.2162 18.7230 18.7538 18.9284 18.9465 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 0.9988 0.1192 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4198 PWs) bands (ev): -74.0812 -74.0812 -61.0788 -61.0788 -60.9905 -60.9905 -39.7927 -39.7922 -38.0637 -38.0631 -38.0625 -38.0625 -30.8974 -30.8935 -30.7780 -30.7736 -29.7420 -29.7418 -29.6784 -29.6741 -29.5732 -29.5692 -29.5133 -29.5132 6.5407 6.5414 10.4108 10.4146 12.5242 12.5317 12.9844 12.9851 14.7175 14.7265 15.1026 15.1141 15.1988 15.2015 15.5568 15.5788 15.6971 15.7192 16.0941 16.1290 16.2252 16.2313 16.3716 16.3995 17.5968 17.5998 17.6545 17.6567 17.7406 17.7630 17.9042 17.9108 18.0807 18.0911 19.5514 19.5562 19.9218 19.9236 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 0.9991 0.9989 0.9441 0.9349 0.0292 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0772 -61.0772 -60.9922 -60.9922 -39.7929 -39.7922 -38.0639 -38.0632 -38.0627 -38.0625 -30.8954 -30.8897 -30.7830 -30.7766 -29.7402 -29.7396 -29.6809 -29.6735 -29.5732 -29.5666 -29.5154 -29.5147 6.6210 6.6218 10.8519 10.8646 12.1342 12.1539 13.0208 13.0313 14.4193 14.4288 15.0776 15.0914 15.1948 15.2030 15.4971 15.5257 15.8078 15.8698 15.9769 16.0083 16.1825 16.2208 16.5992 16.6117 17.4240 17.4350 17.5844 17.6010 17.7201 17.7747 17.9254 17.9352 18.2069 18.2162 18.7230 18.7538 18.9284 18.9465 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 0.9988 0.1192 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4213 PWs) bands (ev): -74.0817 -74.0817 -61.0777 -61.0777 -60.9958 -60.9958 -39.7931 -39.7925 -38.0639 -38.0635 -38.0630 -38.0627 -30.8914 -30.8857 -30.7884 -30.7822 -29.7351 -29.7325 -29.6894 -29.6803 -29.5666 -29.5588 -29.5212 -29.5194 6.7698 6.7706 10.8718 10.8861 12.4328 12.4573 13.0264 13.0419 14.2446 14.2545 14.8327 14.8355 15.1145 15.1261 15.4331 15.4431 15.6611 15.7085 16.1630 16.1691 16.2246 16.2399 16.8085 16.8236 17.1757 17.1900 17.4924 17.5318 17.7140 17.7406 17.7709 17.8218 18.1151 18.1437 18.1921 18.2184 18.4427 18.4463 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 0.1748 0.0293 0.0032 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4182 PWs) bands (ev): -74.0809 -74.0809 -61.0735 -61.0735 -60.9930 -60.9930 -39.7928 -39.7923 -38.0638 -38.0632 -38.0629 -38.0628 -30.8889 -30.8843 -30.7904 -30.7853 -29.7305 -29.7266 -29.6958 -29.6870 -29.5601 -29.5530 -29.5257 -29.5232 6.8552 6.8559 10.7271 10.7370 12.5738 12.5912 13.5687 13.5690 13.8479 13.8487 14.6539 14.6641 15.1449 15.1592 15.4471 15.4491 15.5482 15.5784 16.2590 16.2645 16.3071 16.3076 16.8899 16.8957 16.9990 17.0032 17.4258 17.4562 17.7177 17.7233 17.7970 17.8250 18.1512 18.1607 18.1797 18.1845 18.2022 18.2093 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 0.1396 0.0969 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4181 PWs) bands (ev): -74.0808 -74.0808 -61.0747 -61.0747 -60.9911 -60.9911 -39.7928 -39.7921 -38.0639 -38.0631 -38.0627 -38.0625 -30.8930 -30.8866 -30.7870 -30.7801 -29.7394 -29.7378 -29.6812 -29.6726 -29.5737 -29.5661 -29.5164 -29.5155 6.7641 6.7650 10.8987 10.9184 11.8927 11.9187 13.2440 13.2448 14.2131 14.2145 15.0580 15.0708 15.2023 15.2123 15.5890 15.5892 15.7341 15.7801 16.0815 16.1041 16.1687 16.1927 16.6149 16.6314 17.4055 17.4097 17.4260 17.4483 17.7566 17.8030 17.9050 17.9260 18.0922 18.1172 18.4860 18.5043 18.7264 18.7356 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 0.0092 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4197 PWs) bands (ev): -74.0812 -74.0812 -61.0772 -61.0772 -60.9922 -60.9922 -39.7929 -39.7922 -38.0639 -38.0632 -38.0627 -38.0625 -30.8954 -30.8897 -30.7830 -30.7766 -29.7402 -29.7396 -29.6809 -29.6735 -29.5732 -29.5666 -29.5154 -29.5147 6.6210 6.6218 10.8519 10.8646 12.1342 12.1539 13.0208 13.0313 14.4193 14.4288 15.0776 15.0914 15.1948 15.2030 15.4971 15.5257 15.8078 15.8698 15.9769 16.0083 16.1825 16.2208 16.5992 16.6117 17.4240 17.4350 17.5844 17.6010 17.7201 17.7747 17.9254 17.9352 18.2069 18.2162 18.7230 18.7538 18.9284 18.9465 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 0.9988 0.1192 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4207 PWs) bands (ev): -74.0815 -74.0815 -61.0787 -61.0787 -60.9930 -60.9930 -39.7929 -39.7922 -38.0640 -38.0631 -38.0627 -38.0626 -30.8967 -30.8908 -30.7815 -30.7750 -29.7412 -29.7409 -29.6795 -29.6730 -29.5739 -29.5679 -29.5144 -29.5141 6.5511 6.5521 11.0593 11.0780 11.9005 11.9250 13.0006 13.0028 14.3794 14.3868 15.0916 15.1030 15.4204 15.4250 15.5633 15.5810 15.6464 15.6595 15.9561 16.0243 16.2636 16.2640 16.4733 16.5182 17.4164 17.4311 17.5763 17.5836 17.7286 17.7887 18.1870 18.2043 18.4269 18.4456 18.6154 18.6332 19.1721 19.1832 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 0.9997 0.0678 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4200 PWs) bands (ev): -74.0814 -74.0814 -61.0758 -61.0758 -60.9948 -60.9948 -39.7931 -39.7923 -38.0641 -38.0634 -38.0629 -38.0625 -30.8913 -30.8838 -30.7908 -30.7825 -29.7396 -29.7384 -29.6796 -29.6688 -29.5771 -29.5674 -29.5165 -29.5152 6.8670 6.8681 11.2500 11.3484 11.5420 11.6484 12.9214 12.9295 14.2215 14.2318 15.1028 15.1134 15.1697 15.1784 15.5260 15.5460 15.7380 15.8227 16.0957 16.1291 16.2018 16.2111 16.6271 16.6412 17.4055 17.4147 17.4580 17.4850 17.6633 17.7165 17.8108 17.8668 18.0395 18.0983 18.1932 18.2229 18.4185 18.4293 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 0.8981 0.1505 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.6929 ev ! total energy = -710.54096741 Ry Harris-Foulkes estimate = -710.54096741 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.34105907 Ry hartree contribution = 212.36812447 Ry xc contribution = -87.15557559 Ry ewald contribution = -470.41191644 Ry smearing contrib. (-TS) = -0.00054077 Ry convergence has been achieved in 15 iterations Writing output data file Mn2CoSb.save init_run : 5.77s CPU 3.05s WALL ( 1 calls) electrons : 240.06s CPU 124.83s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 2.70s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 205.43s CPU 106.61s WALL ( 15 calls) sum_band : 31.36s CPU 16.47s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 16 calls) v_h : 0.11s CPU 0.05s WALL ( 16 calls) v_xc : 0.10s CPU 0.05s WALL ( 16 calls) newd : 3.18s CPU 1.69s WALL ( 16 calls) mix_rho : 0.06s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.31s WALL ( 1364 calls) cegterg : 198.81s CPU 103.18s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.46s CPU 1.26s WALL ( 660 calls) addusdens : 0.48s CPU 0.29s WALL ( 15 calls) Called by *egterg: h_psi : 139.45s CPU 72.94s WALL ( 2272 calls) s_psi : 4.06s CPU 2.10s WALL ( 2272 calls) g_psi : 0.22s CPU 0.09s WALL ( 1568 calls) cdiaghg : 43.74s CPU 22.30s WALL ( 2228 calls) cegterg:over : 5.75s CPU 2.90s WALL ( 1568 calls) cegterg:upda : 3.81s CPU 2.01s WALL ( 1568 calls) cegterg:last : 1.77s CPU 0.91s WALL ( 660 calls) cdiaghg:chol : 2.50s CPU 1.23s WALL ( 2228 calls) cdiaghg:inve : 1.31s CPU 0.72s WALL ( 2228 calls) cdiaghg:para : 2.43s CPU 1.24s WALL ( 4456 calls) Called by h_psi: h_psi:vloc : 122.08s CPU 63.98s WALL ( 2272 calls) h_psi:vnl : 17.15s CPU 8.83s WALL ( 2272 calls) add_vuspsi : 10.50s CPU 5.30s WALL ( 2272 calls) General routines calbec : 8.92s CPU 4.72s WALL ( 2932 calls) fft : 0.22s CPU 0.12s WALL ( 300 calls) fftw : 139.84s CPU 73.43s WALL ( 480040 calls) Parallel routines fft_scatter : 53.57s CPU 28.13s WALL ( 480340 calls) PWSCF : 4m 9.61s CPU 2m13.56s WALL This run was terminated on: 15:43:21 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=