Program PWSCF v.5.1.1 starts on 15Nov2015 at 0:19: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 168 47 14 6870 1030 160 Max 169 48 15 6875 1050 162 Sum 8101 2299 673 329893 49851 7721 bravais-lattice index = 14 lattice parameter (alat) = 12.1026 a.u. unit-cell volume = 857.9179 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.102561 celldm(2)= 1.000000 celldm(3)= 0.558835 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.558835 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.789438 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 As 5.00 74.92160 As( 1.00) Ti 12.00 47.86700 Ti( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2236798), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4473596), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6710394), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8947192), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2236798), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4473596), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6710394), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8947192), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2236798), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4473596), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6710394), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8947192), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2236798), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4473596), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6710394), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8947192), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2236798), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4473596), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6710394), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8947192), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 329893 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 49851 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 268, 116) NL pseudopotentials 0.50 Mb ( 134, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6875) G-vector shells 0.02 Mb ( 3196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 268, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 95.99338, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 45.3 secs per-process dynamical memory: 84.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 2.7 total cpu time spent up to now is 107.9 secs total energy = -1051.15958076 Ry Harris-Foulkes estimate = -1051.29434635 Ry estimated scf accuracy < 0.31823713 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 5.0 total cpu time spent up to now is 155.7 secs total energy = -1050.92918072 Ry Harris-Foulkes estimate = -1051.55407337 Ry estimated scf accuracy < 8.19115494 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 4.4 total cpu time spent up to now is 198.0 secs total energy = -1051.24557029 Ry Harris-Foulkes estimate = -1051.25753247 Ry estimated scf accuracy < 0.07415545 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 1.4 total cpu time spent up to now is 223.4 secs total energy = -1051.24567626 Ry Harris-Foulkes estimate = -1051.24865940 Ry estimated scf accuracy < 0.01428842 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 4.2 total cpu time spent up to now is 261.3 secs total energy = -1051.24646933 Ry Harris-Foulkes estimate = -1051.24796557 Ry estimated scf accuracy < 0.00594235 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 3.2 total cpu time spent up to now is 295.9 secs total energy = -1051.24742703 Ry Harris-Foulkes estimate = -1051.24788314 Ry estimated scf accuracy < 0.00331577 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 1.5 total cpu time spent up to now is 321.3 secs total energy = -1051.24740777 Ry Harris-Foulkes estimate = -1051.24756413 Ry estimated scf accuracy < 0.00064611 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 3.3 total cpu time spent up to now is 356.8 secs total energy = -1051.24754984 Ry Harris-Foulkes estimate = -1051.24757319 Ry estimated scf accuracy < 0.00010512 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.5 total cpu time spent up to now is 393.1 secs total energy = -1051.24755745 Ry Harris-Foulkes estimate = -1051.24756124 Ry estimated scf accuracy < 0.00002199 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 4.2 total cpu time spent up to now is 433.5 secs total energy = -1051.24756378 Ry Harris-Foulkes estimate = -1051.24756327 Ry estimated scf accuracy < 0.00000295 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.6 total cpu time spent up to now is 469.9 secs total energy = -1051.24756510 Ry Harris-Foulkes estimate = -1051.24756434 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 4.2 total cpu time spent up to now is 506.6 secs total energy = -1051.24756564 Ry Harris-Foulkes estimate = -1051.24756513 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 539.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6251 PWs) bands (ev): -63.9070 -63.9070 -63.9056 -63.9056 -63.9056 -63.9056 -41.6031 -41.6031 -41.5554 -41.5554 -41.5554 -41.5554 -33.5383 -33.5383 -33.5372 -33.5372 -33.5309 -33.5309 -32.2989 -32.2989 -32.2909 -32.2909 -32.2843 -32.2843 -32.2583 -32.2583 -32.2547 -32.2547 -32.2535 -32.2535 -18.4358 -18.4358 -18.3978 -18.3978 -18.3145 -18.3145 -17.8340 -17.8340 -17.7867 -17.7867 -17.7352 -17.7352 -17.6749 -17.6749 -17.6654 -17.6654 -17.5788 -17.5788 1.7098 1.7098 3.1659 3.1659 3.4519 3.4519 9.2756 9.2756 9.3472 9.3472 9.6540 9.6540 9.7384 9.7384 11.0329 11.0329 11.6410 11.6410 11.7225 11.7225 11.8313 11.8313 12.2895 12.2895 13.3816 13.3816 13.4254 13.4254 13.4612 13.4612 13.7057 13.7057 13.7287 13.7287 13.7590 13.7590 13.7681 13.7681 13.7774 13.7774 14.3984 14.3984 14.4156 14.4156 14.8894 14.8894 15.0772 15.0772 15.1163 15.1163 15.2024 15.2024 15.3149 15.3149 15.3224 15.3224 15.4395 15.4395 15.5958 15.5958 15.6408 15.6408 16.0102 16.0102 17.2370 17.2374 17.2596 17.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1916 0.1916 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2237 ( 6233 PWs) bands (ev): -63.9070 -63.9070 -63.9055 -63.9055 -63.9055 -63.9055 -41.6026 -41.6026 -41.5548 -41.5548 -41.5548 -41.5548 -33.5386 -33.5386 -33.5375 -33.5375 -33.5312 -33.5312 -32.2991 -32.2991 -32.2911 -32.2911 -32.2846 -32.2846 -32.2588 -32.2588 -32.2551 -32.2551 -32.2539 -32.2539 -18.4367 -18.4367 -18.4005 -18.3976 -18.3191 -18.3191 -17.8364 -17.8364 -17.7871 -17.7871 -17.7417 -17.7394 -17.6789 -17.6789 -17.6679 -17.6679 -17.5789 -17.5780 1.8512 1.8512 3.2125 3.2125 3.5123 3.5123 9.4191 9.4191 9.4921 9.4927 9.7810 9.7810 9.8673 9.8727 10.8000 10.8000 11.4375 11.4375 11.5121 11.5121 11.6555 11.6555 11.7551 11.7566 13.2395 13.2395 13.2643 13.2745 13.4371 13.4447 13.4447 13.4470 13.6780 13.6780 13.7032 13.7032 14.0815 14.0815 14.0869 14.1156 14.5221 14.5221 14.5268 14.5296 14.8433 14.8433 14.8907 14.8907 15.0524 15.0754 15.0847 15.0847 15.4020 15.4103 15.4103 15.4123 15.6287 15.6287 15.6494 15.6494 15.6722 15.6787 16.2812 16.2812 16.8506 16.8506 17.0993 17.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5948 0.2132 0.1203 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4474 ( 6298 PWs) bands (ev): -63.9069 -63.9069 -63.9054 -63.9054 -63.9054 -63.9054 -41.6014 -41.6014 -41.5535 -41.5535 -41.5535 -41.5535 -33.5392 -33.5392 -33.5384 -33.5384 -33.5318 -33.5318 -32.2996 -32.2996 -32.2916 -32.2916 -32.2856 -32.2856 -32.2601 -32.2601 -32.2560 -32.2559 -32.2549 -32.2549 -18.4389 -18.4389 -18.4045 -18.4003 -18.3309 -18.3309 -17.8425 -17.8425 -17.7889 -17.7889 -17.7551 -17.7517 -17.6874 -17.6874 -17.6736 -17.6736 -17.5782 -17.5770 2.2404 2.2404 3.3165 3.3165 3.6680 3.6680 9.8049 9.8049 9.8843 9.8867 10.0885 10.0885 10.0943 10.0943 10.1978 10.2045 10.3680 10.3680 10.9326 10.9326 11.4516 11.4516 11.5607 11.5610 12.9860 12.9860 13.0024 13.0144 13.3615 13.3616 13.3659 13.3659 13.5950 13.5950 14.0102 14.0102 14.0278 14.0766 14.0766 14.0948 14.6252 14.6252 14.6310 14.6351 14.6351 14.6721 14.7853 14.7853 15.3133 15.3246 15.3246 15.3336 15.4081 15.4194 15.4194 15.4614 15.7886 15.7886 15.8272 15.8421 16.0538 16.0538 16.1206 16.1206 16.7368 16.7368 16.8309 16.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6710 ( 6244 PWs) bands (ev): -63.9068 -63.9068 -63.9053 -63.9053 -63.9053 -63.9053 -41.6001 -41.6001 -41.5521 -41.5521 -41.5521 -41.5521 -33.5399 -33.5399 -33.5393 -33.5392 -33.5325 -33.5325 -32.3001 -32.3001 -32.2921 -32.2921 -32.2866 -32.2866 -32.2613 -32.2613 -32.2567 -32.2567 -32.2559 -32.2559 -18.4411 -18.4411 -18.4074 -18.4045 -18.3432 -18.3432 -17.8487 -17.8487 -17.7918 -17.7918 -17.7669 -17.7644 -17.6941 -17.6941 -17.6784 -17.6784 -17.5770 -17.5762 2.7572 2.7572 3.3690 3.3690 3.8402 3.8402 8.9751 8.9751 9.8420 9.8420 10.2691 10.2691 10.3680 10.3750 10.3942 10.3942 10.4867 10.4867 10.5528 10.5529 11.2447 11.2447 11.3508 11.3514 12.8631 12.8631 12.8743 12.8811 13.3790 13.3790 13.3867 13.3923 13.4874 13.4874 13.8003 13.8408 13.8502 13.8502 14.1754 14.1754 14.6974 14.6974 14.7073 14.7073 14.7381 14.7573 14.7573 14.7601 15.1731 15.1731 15.1744 15.1785 15.6507 15.6507 15.7372 15.7372 15.7417 15.7746 16.0279 16.0279 16.0432 16.0647 16.3414 16.3415 16.6290 16.6290 16.6340 16.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8947 ( 6268 PWs) bands (ev): -63.9067 -63.9067 -63.9053 -63.9053 -63.9053 -63.9053 -41.5995 -41.5995 -41.5516 -41.5516 -41.5516 -41.5516 -33.5401 -33.5401 -33.5396 -33.5396 -33.5327 -33.5327 -32.3004 -32.3004 -32.2923 -32.2923 -32.2871 -32.2871 -32.2618 -32.2618 -32.2570 -32.2570 -32.2563 -32.2563 -18.4421 -18.4421 -18.4076 -18.4076 -18.3485 -18.3485 -17.8514 -17.8514 -17.7934 -17.7934 -17.7707 -17.7707 -17.6964 -17.6964 -17.6802 -17.6802 -17.5761 -17.5761 3.1333 3.1333 3.2610 3.2610 3.9174 3.9174 8.5155 8.5155 9.6582 9.6582 10.1813 10.1813 10.5181 10.5181 10.6160 10.6160 10.6227 10.6227 10.7148 10.7148 11.1487 11.1487 11.2513 11.2513 12.8424 12.8424 12.8537 12.8537 13.3371 13.3371 13.3519 13.3519 13.4467 13.4467 13.7571 13.7571 13.7886 13.7886 14.1872 14.1872 14.6819 14.6819 14.8099 14.8099 14.8703 14.8703 14.8803 14.8803 14.9718 14.9718 14.9738 14.9738 15.5098 15.5098 15.8140 15.8140 15.8410 15.8410 16.2245 16.2245 16.2356 16.2356 16.4579 16.4579 16.5804 16.5804 16.5996 16.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6251 PWs) bands (ev): -63.9069 -63.9069 -63.9057 -63.9057 -63.9056 -63.9056 -41.6030 -41.6030 -41.5555 -41.5555 -41.5554 -41.5554 -33.5380 -33.5380 -33.5369 -33.5369 -33.5315 -33.5315 -32.2980 -32.2979 -32.2910 -32.2909 -32.2851 -32.2851 -32.2580 -32.2580 -32.2550 -32.2549 -32.2537 -32.2537 -18.4343 -18.4343 -18.3972 -18.3971 -18.3165 -18.3165 -17.8326 -17.8326 -17.7862 -17.7861 -17.7353 -17.7352 -17.6761 -17.6761 -17.6628 -17.6628 -17.5826 -17.5825 1.8567 1.8568 3.0817 3.0834 3.3365 3.3382 8.8825 8.8854 9.0694 9.0766 10.0043 10.0332 10.1901 10.2166 11.0950 11.0966 11.4256 11.4288 11.7117 11.7157 11.8329 11.8340 12.4888 12.4923 13.0134 13.0168 13.1503 13.1532 13.1903 13.1940 13.7010 13.7141 13.8207 13.8261 13.8654 13.8696 14.0669 14.0833 14.1480 14.1604 14.3973 14.4177 14.6207 14.6277 14.8035 14.8140 14.9522 14.9541 15.0567 15.0684 15.1833 15.2030 15.3112 15.3201 15.3849 15.3889 15.4272 15.4290 15.6761 15.6811 15.9182 15.9194 16.1539 16.1540 16.9894 16.9991 17.0714 17.0823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.5168 0.3119 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2237 ( 6231 PWs) bands (ev): -63.9069 -63.9069 -63.9056 -63.9056 -63.9055 -63.9055 -41.6024 -41.6024 -41.5549 -41.5549 -41.5548 -41.5548 -33.5383 -33.5383 -33.5372 -33.5372 -33.5318 -33.5318 -32.2982 -32.2981 -32.2912 -32.2911 -32.2854 -32.2854 -32.2586 -32.2585 -32.2554 -32.2553 -32.2542 -32.2541 -18.4352 -18.4350 -18.4001 -18.3969 -18.3210 -18.3210 -17.8351 -17.8350 -17.7869 -17.7866 -17.7420 -17.7393 -17.6801 -17.6799 -17.6654 -17.6653 -17.5825 -17.5817 1.9917 1.9918 3.1367 3.1381 3.4044 3.4058 9.0314 9.0363 9.1987 9.2081 10.1109 10.1410 10.2941 10.3230 10.7441 10.7589 11.4324 11.4602 11.4916 11.5396 11.5741 11.5834 11.8096 11.8586 13.0965 13.1054 13.1285 13.1403 13.3340 13.3549 13.5258 13.5395 13.6599 13.6747 13.8120 13.8193 14.0753 14.1100 14.2298 14.2621 14.6240 14.6443 14.6621 14.6719 14.8200 14.8270 14.9292 14.9419 15.0979 15.1111 15.1382 15.1417 15.3185 15.3304 15.4314 15.4321 15.4978 15.5117 15.6802 15.6882 15.8531 15.8547 16.4642 16.4687 16.8221 16.8273 17.0061 17.0141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0493 0.0193 0.0027 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4474 ( 6232 PWs) bands (ev): -63.9068 -63.9068 -63.9055 -63.9055 -63.9054 -63.9054 -41.6011 -41.6011 -41.5536 -41.5536 -41.5535 -41.5535 -33.5390 -33.5389 -33.5381 -33.5380 -33.5324 -33.5324 -32.2987 -32.2987 -32.2917 -32.2916 -32.2863 -32.2863 -32.2598 -32.2598 -32.2563 -32.2562 -32.2552 -32.2551 -18.4373 -18.4371 -18.4044 -18.3999 -18.3321 -18.3321 -17.8412 -17.8411 -17.7892 -17.7886 -17.7556 -17.7516 -17.6884 -17.6880 -17.6709 -17.6709 -17.5814 -17.5804 2.3602 2.3604 3.2660 3.2667 3.5804 3.5811 9.4026 9.4135 9.5145 9.5231 10.0225 10.0336 10.2396 10.2895 10.4663 10.5362 10.6706 10.6985 10.9431 10.9526 11.4422 11.4625 11.5663 11.5943 13.0072 13.0244 13.0445 13.0633 13.3673 13.3737 13.3874 13.3915 13.6516 13.6582 13.6969 13.7042 13.9349 13.9639 14.3335 14.3523 14.5989 14.6182 14.8177 14.8412 14.8469 14.8627 14.8971 14.9074 15.1619 15.1723 15.2283 15.2427 15.4289 15.4379 15.5378 15.5511 15.6001 15.6018 15.7576 15.7715 16.1049 16.1067 16.3648 16.3699 16.7530 16.7629 16.8146 16.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.6710 ( 6242 PWs) bands (ev): -63.9067 -63.9067 -63.9054 -63.9054 -63.9053 -63.9053 -41.5998 -41.5998 -41.5523 -41.5523 -41.5522 -41.5522 -33.5396 -33.5396 -33.5389 -33.5388 -33.5331 -33.5331 -32.2993 -32.2992 -32.2922 -32.2922 -32.2873 -32.2872 -32.2610 -32.2609 -32.2571 -32.2570 -32.2561 -32.2560 -18.4396 -18.4394 -18.4077 -18.4045 -18.3441 -18.3441 -17.8477 -17.8475 -17.7923 -17.7920 -17.7676 -17.7647 -17.6950 -17.6946 -17.6756 -17.6756 -17.5800 -17.5794 2.8363 2.8365 3.3638 3.3640 3.7773 3.7774 8.9714 8.9739 9.4930 9.5118 9.8906 9.9471 10.1117 10.1437 10.4986 10.5529 10.7792 10.8045 10.8397 10.8717 11.2714 11.3356 11.3682 11.4221 12.9424 12.9501 12.9888 12.9961 13.3566 13.3660 13.3818 13.3858 13.5187 13.5218 13.6792 13.6965 13.7353 13.7475 14.3829 14.3879 14.6762 14.7162 14.7923 14.7942 14.8086 14.8440 14.8528 14.8689 15.1328 15.1409 15.1676 15.1713 15.5021 15.5098 15.6138 15.6261 15.8174 15.8334 16.0026 16.0119 16.1671 16.1871 16.3873 16.3979 16.5939 16.6082 16.7056 16.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0022 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.8947 ( 6240 PWs) bands (ev): -63.9066 -63.9066 -63.9053 -63.9053 -63.9052 -63.9052 -41.5993 -41.5993 -41.5518 -41.5518 -41.5517 -41.5517 -33.5399 -33.5399 -33.5392 -33.5392 -33.5333 -33.5333 -32.2995 -32.2995 -32.2924 -32.2924 -32.2877 -32.2877 -32.2614 -32.2614 -32.2574 -32.2573 -32.2564 -32.2564 -18.4405 -18.4404 -18.4078 -18.4078 -18.3492 -18.3492 -17.8503 -17.8503 -17.7938 -17.7938 -17.7713 -17.7713 -17.6971 -17.6970 -17.6773 -17.6773 -17.5792 -17.5792 3.1373 3.1373 3.3330 3.3331 3.8665 3.8667 8.5432 8.5441 9.3704 9.3736 9.7902 9.8005 10.5222 10.5759 10.6111 10.6816 10.7027 10.7703 10.7710 10.8336 11.2325 11.2922 11.3498 11.3911 12.9138 12.9163 12.9871 12.9904 13.3322 13.3434 13.3678 13.3766 13.4802 13.4831 13.6360 13.6565 13.6618 13.6843 14.3661 14.3705 14.7562 14.7606 14.8247 14.8453 14.8900 14.8928 14.9175 14.9408 14.9742 14.9751 14.9797 14.9813 15.5301 15.5353 15.6624 15.6805 15.7400 15.7634 16.1698 16.1705 16.2997 16.3021 16.5429 16.5557 16.6014 16.6072 16.6935 16.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9978 0.9977 0.9968 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6221 PWs) bands (ev): -63.9066 -63.9066 -63.9059 -63.9059 -63.9056 -63.9056 -41.6027 -41.6027 -41.5556 -41.5556 -41.5554 -41.5554 -33.5378 -33.5378 -33.5358 -33.5358 -33.5328 -33.5328 -32.2961 -32.2960 -32.2912 -32.2911 -32.2866 -32.2866 -32.2574 -32.2573 -32.2556 -32.2554 -32.2541 -32.2540 -18.4317 -18.4316 -18.3959 -18.3958 -18.3200 -18.3200 -17.8303 -17.8303 -17.7853 -17.7852 -17.7351 -17.7350 -17.6782 -17.6781 -17.6589 -17.6589 -17.5886 -17.5885 2.2447 2.2457 2.7686 2.7720 3.1709 3.1733 8.5467 8.5469 9.2046 9.2122 9.7484 9.7612 10.7037 10.7162 11.1956 11.2069 11.2279 11.2320 11.8375 11.8487 11.9046 11.9163 12.4706 12.4739 12.9281 12.9299 13.0357 13.0364 13.1698 13.1706 13.6142 13.6228 13.8689 13.8708 13.9765 13.9772 14.2244 14.2368 14.2909 14.3072 14.4601 14.4625 14.4957 14.5266 14.9327 14.9516 14.9931 14.9982 15.1082 15.1242 15.1486 15.1602 15.3427 15.3475 15.3750 15.3823 15.6978 15.6987 15.8461 15.8481 15.9077 15.9184 16.6346 16.6507 16.7483 16.7618 16.8006 16.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.9914 0.9875 0.0238 0.0075 0.0012 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2237 ( 6211 PWs) bands (ev): -63.9065 -63.9065 -63.9059 -63.9059 -63.9055 -63.9055 -41.6022 -41.6022 -41.5551 -41.5551 -41.5549 -41.5549 -33.5381 -33.5381 -33.5361 -33.5361 -33.5331 -33.5330 -32.2963 -32.2962 -32.2914 -32.2913 -32.2870 -32.2868 -32.2579 -32.2578 -32.2560 -32.2558 -32.2545 -32.2543 -18.4327 -18.4322 -18.3993 -18.3957 -18.3241 -18.3241 -17.8330 -17.8327 -17.7866 -17.7856 -17.7423 -17.7389 -17.6821 -17.6814 -17.6614 -17.6613 -17.5883 -17.5877 2.3585 2.3595 2.8582 2.8613 3.2408 3.2431 8.6979 8.6993 9.2916 9.2990 9.7902 9.8032 10.6336 10.7078 10.9917 11.0230 11.3103 11.3514 11.4849 11.5524 11.5569 11.5732 12.0045 12.0953 13.0275 13.0352 13.1599 13.1686 13.2390 13.2426 13.4796 13.4905 13.6661 13.6765 13.8986 13.9076 14.1236 14.1674 14.3646 14.3885 14.6478 14.6545 14.6700 14.6892 14.8968 14.9144 15.0258 15.0551 15.1608 15.1722 15.2097 15.2233 15.2956 15.3046 15.3705 15.3783 15.6734 15.6961 15.8589 15.8648 15.9305 15.9426 16.4940 16.5084 16.7242 16.7386 16.8966 16.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.5463 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4474 ( 6224 PWs) bands (ev): -63.9065 -63.9065 -63.9058 -63.9058 -63.9054 -63.9054 -41.6008 -41.6008 -41.5539 -41.5539 -41.5536 -41.5536 -33.5388 -33.5388 -33.5368 -33.5368 -33.5338 -33.5337 -32.2969 -32.2967 -32.2920 -32.2919 -32.2877 -32.2875 -32.2591 -32.2590 -32.2571 -32.2569 -32.2554 -32.2553 -18.4349 -18.4343 -18.4043 -18.3992 -18.3345 -18.3345 -17.8394 -17.8389 -17.7896 -17.7882 -17.7563 -17.7514 -17.6900 -17.6889 -17.6668 -17.6667 -17.5868 -17.5862 2.6569 2.6579 3.0919 3.0942 3.4248 3.4265 9.0455 9.0518 9.4341 9.4397 9.7100 9.7153 10.3173 10.3496 10.7045 10.7554 10.8995 10.9190 11.0474 11.0970 11.3862 11.4069 11.7107 11.7719 13.1039 13.1088 13.2472 13.2500 13.2915 13.3024 13.3891 13.3999 13.5978 13.6077 13.6133 13.6269 13.8339 13.8569 14.5961 14.6228 14.6849 14.7009 14.9098 14.9361 14.9700 15.0064 15.0519 15.0821 15.0952 15.1239 15.1720 15.1856 15.3014 15.3154 15.4121 15.4303 15.7307 15.7462 15.8946 15.9012 16.0487 16.0584 16.3595 16.3730 16.6779 16.6917 16.7902 16.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.9774 0.6047 0.1424 0.0595 0.0076 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.6710 ( 6245 PWs) bands (ev): -63.9064 -63.9064 -63.9057 -63.9057 -63.9053 -63.9053 -41.5994 -41.5994 -41.5527 -41.5527 -41.5523 -41.5523 -33.5395 -33.5394 -33.5376 -33.5375 -33.5345 -33.5345 -32.2975 -32.2974 -32.2927 -32.2925 -32.2885 -32.2884 -32.2602 -32.2602 -32.2580 -32.2579 -32.2562 -32.2561 -18.4370 -18.4366 -18.4081 -18.4044 -18.3457 -18.3456 -17.8460 -17.8456 -17.7932 -17.7922 -17.7686 -17.7650 -17.6961 -17.6953 -17.6713 -17.6713 -17.5851 -17.5847 2.9939 2.9944 3.3622 3.3629 3.6405 3.6410 8.9976 9.0024 9.0705 9.0841 9.5837 9.6359 9.9994 10.0543 10.6858 10.7176 10.8094 10.8553 11.0807 11.1226 11.3104 11.3347 11.5435 11.5812 13.1244 13.1355 13.2247 13.2409 13.2787 13.2889 13.4207 13.4256 13.4675 13.4725 13.5938 13.6055 13.6232 13.6338 14.6015 14.6273 14.7491 14.7791 14.8492 14.8777 14.9572 14.9765 15.0001 15.0149 15.0648 15.0863 15.1513 15.1577 15.3458 15.3808 15.4747 15.4843 15.7761 15.7835 16.0103 16.0209 16.2512 16.2546 16.3509 16.3597 16.6446 16.6533 16.7728 16.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9974 0.9857 0.9586 0.3724 0.1086 0.0010 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.8947 ( 6262 PWs) bands (ev): -63.9063 -63.9063 -63.9057 -63.9057 -63.9052 -63.9052 -41.5988 -41.5988 -41.5522 -41.5522 -41.5518 -41.5518 -33.5398 -33.5397 -33.5379 -33.5379 -33.5348 -33.5348 -32.2977 -32.2977 -32.2929 -32.2928 -32.2888 -32.2888 -32.2606 -32.2606 -32.2584 -32.2583 -32.2566 -32.2565 -18.4378 -18.4377 -18.4083 -18.4082 -18.3505 -18.3505 -17.8486 -17.8486 -17.7946 -17.7946 -17.7721 -17.7721 -17.6980 -17.6978 -17.6729 -17.6729 -17.5843 -17.5842 3.1439 3.1439 3.4927 3.4931 3.7445 3.7450 8.6446 8.6471 8.9864 8.9888 9.3376 9.3456 10.3778 10.3915 10.7506 10.8178 10.9088 10.9591 10.9715 10.9980 11.2192 11.2607 11.5288 11.5435 13.0867 13.0951 13.2327 13.2428 13.3214 13.3269 13.4263 13.4332 13.4716 13.4764 13.5174 13.5213 13.5296 13.5297 14.6043 14.6089 14.8041 14.8072 14.8458 14.8735 14.9205 14.9311 14.9715 14.9721 14.9915 14.9919 15.0190 15.0295 15.4563 15.4734 15.6337 15.6361 15.7316 15.7475 16.1036 16.1122 16.3056 16.3107 16.3561 16.3592 16.7213 16.7246 16.7786 16.7787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9982 0.9981 0.9923 0.9921 0.9449 0.8881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6225 PWs) bands (ev): -63.9067 -63.9067 -63.9059 -63.9059 -63.9056 -63.9056 -41.6028 -41.6028 -41.5556 -41.5556 -41.5554 -41.5554 -33.5379 -33.5379 -33.5361 -33.5361 -33.5325 -33.5325 -32.2965 -32.2965 -32.2911 -32.2911 -32.2863 -32.2863 -32.2575 -32.2575 -32.2553 -32.2553 -32.2540 -32.2540 -18.4321 -18.4321 -18.3962 -18.3962 -18.3193 -18.3193 -17.8307 -17.8307 -17.7855 -17.7855 -17.7352 -17.7352 -17.6776 -17.6776 -17.6596 -17.6596 -17.5874 -17.5874 2.1256 2.1256 2.9406 2.9406 3.1358 3.1358 8.7586 8.7586 8.9438 8.9438 9.8605 9.8605 10.6709 10.6709 11.1875 11.1875 11.2392 11.2392 11.8338 11.8338 11.8834 11.8834 12.5867 12.5867 12.8038 12.8038 13.1082 13.1082 13.1363 13.1363 13.6896 13.6896 13.8224 13.8224 13.9240 13.9240 14.3025 14.3025 14.3312 14.3312 14.3546 14.3546 14.3741 14.3741 15.0126 15.0126 15.0582 15.0582 15.1332 15.1332 15.1482 15.1482 15.3313 15.3313 15.4572 15.4572 15.5281 15.5281 15.7444 15.7444 15.9165 15.9165 16.6674 16.6674 16.6747 16.6747 16.8498 16.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9649 0.9649 0.4908 0.4908 0.0038 0.0038 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2237 ( 6232 PWs) bands (ev): -63.9066 -63.9066 -63.9059 -63.9059 -63.9055 -63.9055 -41.6022 -41.6022 -41.5551 -41.5551 -41.5549 -41.5549 -33.5381 -33.5381 -33.5364 -33.5364 -33.5328 -33.5327 -32.2967 -32.2966 -32.2913 -32.2913 -32.2866 -32.2865 -32.2580 -32.2580 -32.2558 -32.2557 -32.2544 -32.2544 -18.4330 -18.4328 -18.3995 -18.3960 -18.3235 -18.3235 -17.8333 -17.8331 -17.7866 -17.7861 -17.7424 -17.7391 -17.6815 -17.6811 -17.6621 -17.6621 -17.5872 -17.5866 2.2469 2.2471 3.0088 3.0091 3.2169 3.2170 8.8812 8.8859 9.0680 9.0728 9.9136 9.9156 10.7352 10.7429 10.8052 10.8388 11.2960 11.3531 11.5020 11.5264 11.7715 11.7938 11.8504 11.8657 13.1059 13.1087 13.1362 13.1430 13.1732 13.1838 13.5859 13.5870 13.6717 13.6725 13.8408 13.8431 14.0372 14.0577 14.4239 14.4313 14.5685 14.5703 14.6802 14.6957 14.9811 14.9855 15.0331 15.0405 15.1597 15.1633 15.1993 15.2018 15.3356 15.3474 15.3778 15.3794 15.5626 15.5674 15.8121 15.8148 15.8725 15.8728 16.5484 16.5580 16.6697 16.6813 16.9825 16.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9950 0.8585 0.7790 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4474 ( 6237 PWs) bands (ev): -63.9065 -63.9065 -63.9057 -63.9057 -63.9054 -63.9054 -41.6008 -41.6008 -41.5538 -41.5538 -41.5536 -41.5536 -33.5388 -33.5388 -33.5372 -33.5371 -33.5335 -33.5334 -32.2973 -32.2972 -32.2919 -32.2918 -32.2874 -32.2873 -32.2593 -32.2592 -32.2568 -32.2567 -32.2553 -32.2553 -18.4352 -18.4349 -18.4043 -18.3993 -18.3340 -18.3340 -17.8396 -17.8394 -17.7894 -17.7886 -17.7563 -17.7515 -17.6895 -17.6888 -17.6676 -17.6676 -17.5858 -17.5851 2.5708 2.5711 3.1816 3.1822 3.4287 3.4289 9.1327 9.1458 9.3675 9.3822 9.7602 9.7689 10.4173 10.4281 10.7454 10.7571 10.7827 10.8469 10.9551 10.9959 11.4617 11.4655 11.6624 11.6823 13.0937 13.0984 13.1959 13.2065 13.2974 13.2991 13.4198 13.4223 13.5846 13.5939 13.6860 13.6919 13.7873 13.8073 14.5773 14.5830 14.6669 14.6859 14.8447 14.8505 14.9948 15.0041 15.0421 15.0524 15.1558 15.1578 15.1861 15.1978 15.3700 15.3901 15.3964 15.3979 15.6503 15.6586 15.9097 15.9174 16.0834 16.0851 16.3256 16.3388 16.6224 16.6305 16.7985 16.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9808 0.7578 0.5955 0.0007 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.6710 ( 6243 PWs) bands (ev): -63.9064 -63.9064 -63.9056 -63.9056 -63.9053 -63.9053 -41.5994 -41.5994 -41.5526 -41.5526 -41.5524 -41.5523 -33.5395 -33.5395 -33.5379 -33.5379 -33.5341 -33.5341 -32.2979 -32.2978 -32.2925 -32.2924 -32.2883 -32.2882 -32.2604 -32.2604 -32.2577 -32.2577 -32.2562 -32.2562 -18.4375 -18.4372 -18.4080 -18.4045 -18.3453 -18.3453 -17.8462 -17.8460 -17.7929 -17.7924 -17.7685 -17.7651 -17.6957 -17.6952 -17.6721 -17.6721 -17.5841 -17.5837 2.9561 2.9564 3.3680 3.3685 3.6695 3.6696 8.9820 8.9847 9.1697 9.1830 9.5035 9.5242 10.3776 10.4016 10.4659 10.5122 10.8192 10.8214 11.0049 11.0240 11.3245 11.3279 11.5451 11.5561 13.0567 13.0617 13.1964 13.2045 13.3271 13.3273 13.3780 13.3805 13.5163 13.5212 13.5963 13.6204 13.6311 13.6349 14.5755 14.5855 14.7273 14.7546 14.8141 14.8191 14.9463 14.9518 14.9524 14.9831 15.1359 15.1382 15.1669 15.1734 15.4004 15.4092 15.4973 15.5071 15.7841 15.7922 16.1026 16.1077 16.2585 16.2667 16.2839 16.2927 16.5659 16.5760 16.7264 16.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9996 0.9958 0.0032 0.0027 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8947 ( 6248 PWs) bands (ev): -63.9064 -63.9064 -63.9056 -63.9056 -63.9052 -63.9052 -41.5989 -41.5989 -41.5520 -41.5520 -41.5518 -41.5518 -33.5397 -33.5397 -33.5382 -33.5382 -33.5344 -33.5344 -32.2981 -32.2981 -32.2927 -32.2927 -32.2886 -32.2886 -32.2608 -32.2608 -32.2581 -32.2581 -32.2565 -32.2565 -18.4383 -18.4383 -18.4082 -18.4082 -18.3502 -18.3502 -17.8489 -17.8489 -17.7944 -17.7944 -17.7720 -17.7720 -17.6977 -17.6977 -17.6737 -17.6737 -17.5833 -17.5833 3.1426 3.1426 3.4504 3.4504 3.7804 3.7804 8.6264 8.6264 9.0334 9.0334 9.4047 9.4047 10.6162 10.6162 10.7041 10.7041 10.7897 10.7897 10.9217 10.9217 11.2565 11.2565 11.5350 11.5350 13.0230 13.0230 13.1808 13.1808 13.3921 13.3921 13.3983 13.3983 13.4982 13.4982 13.5147 13.5147 13.5389 13.5389 14.5638 14.5638 14.8530 14.8530 14.8672 14.8672 14.9103 14.9103 14.9653 14.9653 14.9782 14.9782 15.0037 15.0037 15.5488 15.5488 15.6120 15.6120 15.6393 15.6393 16.1693 16.1693 16.3698 16.3698 16.3901 16.3901 16.6143 16.6143 16.7788 16.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9971 0.9971 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6206 PWs) bands (ev): -63.9064 -63.9064 -63.9061 -63.9061 -63.9055 -63.9055 -41.6027 -41.6027 -41.5556 -41.5556 -41.5555 -41.5555 -33.5378 -33.5378 -33.5350 -33.5350 -33.5336 -33.5336 -32.2953 -32.2953 -32.2914 -32.2914 -32.2871 -32.2871 -32.2570 -32.2570 -32.2558 -32.2558 -32.2541 -32.2541 -18.4306 -18.4306 -18.3955 -18.3955 -18.3211 -18.3211 -17.8294 -17.8294 -17.7851 -17.7851 -17.7352 -17.7352 -17.6784 -17.6784 -17.6577 -17.6577 -17.5905 -17.5905 2.4850 2.4850 2.6723 2.6723 2.9931 2.9931 8.6983 8.6983 9.2624 9.2624 9.2819 9.2819 10.9852 10.9852 11.1993 11.1993 11.2815 11.2815 11.8297 11.8297 12.0251 12.0251 12.2600 12.2600 13.0769 13.0769 13.1558 13.1558 13.1934 13.1934 13.6872 13.6872 13.7852 13.7852 13.8455 13.8455 14.2244 14.2244 14.2633 14.2633 14.3234 14.3234 14.5009 14.5009 14.8737 14.8737 15.1251 15.1251 15.1706 15.1706 15.2853 15.2853 15.3120 15.3120 15.6221 15.6221 15.6418 15.6418 15.8543 15.8543 16.0419 16.0419 16.5164 16.5164 16.5455 16.5455 17.0014 17.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2237 ( 6213 PWs) bands (ev): -63.9064 -63.9064 -63.9061 -63.9061 -63.9055 -63.9055 -41.6021 -41.6021 -41.5551 -41.5551 -41.5550 -41.5550 -33.5381 -33.5381 -33.5354 -33.5353 -33.5339 -33.5338 -32.2955 -32.2954 -32.2917 -32.2916 -32.2874 -32.2873 -32.2575 -32.2575 -32.2562 -32.2562 -32.2545 -32.2545 -18.4316 -18.4314 -18.3991 -18.3954 -18.3251 -18.3251 -17.8321 -17.8319 -17.7864 -17.7858 -17.7426 -17.7390 -17.6822 -17.6817 -17.6602 -17.6602 -17.5901 -17.5897 2.5738 2.5742 2.7798 2.7799 3.0763 3.0768 8.8167 8.8181 9.3264 9.3298 9.3698 9.3721 10.8573 10.9264 11.1204 11.1500 11.1975 11.2143 11.5882 11.6042 11.6514 11.6933 11.8879 11.9775 13.1260 13.1353 13.2026 13.2082 13.2478 13.2531 13.5849 13.5902 13.6241 13.6268 13.7442 13.7455 14.0215 14.0419 14.5088 14.5184 14.5606 14.5681 14.6366 14.6539 15.0138 15.0248 15.1449 15.1502 15.1853 15.1859 15.2099 15.2154 15.2745 15.2784 15.4268 15.4333 15.7231 15.7326 15.8483 15.8516 16.0530 16.0546 16.3801 16.3889 16.3996 16.4086 16.9801 16.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9616 0.9181 0.0016 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4474 ( 6220 PWs) bands (ev): -63.9063 -63.9063 -63.9060 -63.9060 -63.9054 -63.9054 -41.6007 -41.6006 -41.5539 -41.5539 -41.5537 -41.5537 -33.5388 -33.5387 -33.5361 -33.5360 -33.5346 -33.5346 -32.2961 -32.2959 -32.2923 -32.2923 -32.2881 -32.2880 -32.2587 -32.2587 -32.2573 -32.2573 -32.2554 -32.2554 -18.4338 -18.4334 -18.4043 -18.3990 -18.3353 -18.3352 -17.8386 -17.8383 -17.7895 -17.7886 -17.7568 -17.7516 -17.6899 -17.6892 -17.6655 -17.6655 -17.5886 -17.5880 2.7991 2.7996 3.0670 3.0671 3.2970 3.2976 9.0284 9.0345 9.4199 9.4249 9.4750 9.4759 10.5370 10.5569 10.7447 10.7798 10.8435 10.8602 11.1640 11.2100 11.3317 11.3418 11.7329 11.7684 13.1811 13.1927 13.2630 13.2637 13.3035 13.3046 13.5212 13.5269 13.5290 13.5354 13.5704 13.5726 13.7367 13.7518 14.6675 14.6938 14.7625 14.7648 14.9133 14.9382 14.9906 15.0120 15.1025 15.1051 15.1137 15.1309 15.2110 15.2312 15.3420 15.3609 15.3636 15.3748 15.7293 15.7299 15.9286 15.9296 16.0218 16.0221 16.3045 16.3095 16.3426 16.3490 16.9266 16.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9928 0.9663 0.0358 0.0297 0.0160 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.6710 ( 6242 PWs) bands (ev): -63.9062 -63.9062 -63.9059 -63.9059 -63.9053 -63.9053 -41.5992 -41.5992 -41.5527 -41.5527 -41.5524 -41.5524 -33.5394 -33.5394 -33.5368 -33.5367 -33.5354 -33.5353 -32.2966 -32.2965 -32.2930 -32.2930 -32.2888 -32.2888 -32.2598 -32.2598 -32.2583 -32.2583 -32.2563 -32.2563 -18.4361 -18.4358 -18.4082 -18.4044 -18.3462 -18.3462 -17.8453 -17.8451 -17.7932 -17.7926 -17.7692 -17.7654 -17.6960 -17.6955 -17.6700 -17.6700 -17.5867 -17.5864 3.0406 3.0409 3.4084 3.4084 3.5561 3.5564 8.9433 8.9490 9.0693 9.0706 9.3118 9.3286 10.3588 10.3838 10.6810 10.6978 10.7781 10.8159 11.0888 11.1207 11.2126 11.2248 11.6549 11.6680 13.1591 13.1665 13.2654 13.2683 13.3474 13.3501 13.4195 13.4209 13.4586 13.4608 13.5689 13.5702 13.6027 13.6039 14.6146 14.6492 14.7571 14.7760 14.9297 14.9383 14.9964 15.0007 15.0379 15.0707 15.0847 15.0970 15.1087 15.1172 15.3827 15.4106 15.6152 15.6248 15.6972 15.7069 16.0710 16.0718 16.0929 16.1057 16.3196 16.3239 16.4175 16.4196 16.8503 16.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9890 0.9850 0.8100 0.2772 0.1201 0.0525 0.0230 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.8947 ( 6234 PWs) bands (ev): -63.9061 -63.9061 -63.9058 -63.9058 -63.9053 -63.9053 -41.5986 -41.5986 -41.5522 -41.5522 -41.5519 -41.5519 -33.5397 -33.5397 -33.5371 -33.5371 -33.5356 -33.5356 -32.2968 -32.2968 -32.2934 -32.2934 -32.2891 -32.2891 -32.2603 -32.2603 -32.2587 -32.2587 -32.2566 -32.2566 -18.4369 -18.4369 -18.4084 -18.4084 -18.3509 -18.3509 -17.8480 -17.8480 -17.7948 -17.7948 -17.7726 -17.7726 -17.6979 -17.6979 -17.6716 -17.6716 -17.5858 -17.5858 3.1459 3.1459 3.5730 3.5730 3.6795 3.6795 8.7656 8.7656 8.8379 8.8379 9.1029 9.1029 10.5790 10.5790 10.8702 10.8702 10.9561 10.9561 10.9827 10.9827 11.0415 11.0415 11.6387 11.6387 13.1314 13.1314 13.3097 13.3097 13.3746 13.3746 13.4003 13.4003 13.4357 13.4357 13.4919 13.4919 13.5170 13.5170 14.6880 14.6880 14.8221 14.8221 14.8725 14.8725 14.9643 14.9643 14.9802 14.9802 14.9997 14.9997 15.0106 15.0106 15.4637 15.4637 15.7435 15.7435 15.7638 15.7638 16.0896 16.0896 16.1560 16.1560 16.3076 16.3076 16.5509 16.5509 16.8197 16.8197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9966 0.9966 0.9861 0.9861 0.9696 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0577 ev ! total energy = -1051.24756638 Ry Harris-Foulkes estimate = -1051.24756564 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -454.64941409 Ry hartree contribution = 273.34634066 Ry xc contribution = -165.75316418 Ry ewald contribution = -704.19057694 Ry smearing contrib. (-TS) = -0.00075183 Ry convergence has been achieved in 13 iterations Writing output data file TiMnAs.save init_run : 14.08s CPU 21.40s WALL ( 1 calls) electrons : 485.29s CPU 494.61s WALL ( 1 calls) Called by init_run: wfcinit : 8.68s CPU 9.55s WALL ( 1 calls) potinit : 0.63s CPU 1.90s WALL ( 1 calls) Called by electrons: c_bands : 376.02s CPU 382.66s WALL ( 14 calls) sum_band : 91.28s CPU 92.19s WALL ( 14 calls) v_of_rho : 0.75s CPU 1.48s WALL ( 14 calls) v_h : 0.10s CPU 0.16s WALL ( 14 calls) v_xc : 0.65s CPU 1.00s WALL ( 14 calls) newd : 17.18s CPU 17.46s WALL ( 14 calls) mix_rho : 0.76s CPU 1.52s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.50s WALL ( 725 calls) cegterg : 367.31s CPU 373.81s WALL ( 350 calls) Called by sum_band: sum_band:bec : 5.06s CPU 5.23s WALL ( 350 calls) addusdens : 8.13s CPU 8.14s WALL ( 14 calls) Called by *egterg: h_psi : 162.85s CPU 165.40s WALL ( 1535 calls) s_psi : 21.40s CPU 21.53s WALL ( 1535 calls) g_psi : 0.23s CPU 0.24s WALL ( 1160 calls) cdiaghg : 127.20s CPU 128.64s WALL ( 1485 calls) cegterg:over : 27.41s CPU 27.27s WALL ( 1160 calls) cegterg:upda : 7.27s CPU 7.35s WALL ( 1160 calls) cegterg:last : 3.93s CPU 3.95s WALL ( 350 calls) Called by h_psi: h_psi:vloc : 122.69s CPU 123.94s WALL ( 1535 calls) h_psi:vnl : 39.92s CPU 41.13s WALL ( 1535 calls) add_vuspsi : 16.31s CPU 17.16s WALL ( 1535 calls) General routines calbec : 32.66s CPU 32.88s WALL ( 1885 calls) fft : 1.64s CPU 2.74s WALL ( 428 calls) ffts : 0.12s CPU 0.11s WALL ( 112 calls) fftw : 127.23s CPU 127.93s WALL ( 493092 calls) interpolate : 0.51s CPU 0.51s WALL ( 112 calls) Parallel routines fft_scatter : 84.07s CPU 83.80s WALL ( 493632 calls) PWSCF : 8m31.37s CPU 9m18.02s WALL This run was terminated on: 0:28:20 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=