Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 15 1708 1708 261 Max 53 53 16 1713 1713 265 Sum 1885 1885 545 61565 61565 9459 bravais-lattice index = 14 lattice parameter (alat) = 8.6104 a.u. unit-cell volume = 638.3673 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 8.610404 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 Dense grid: 61565 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 456, 92) NL pseudopotentials 0.95 Mb ( 228, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1710) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 456, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 75.99571, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 4.1 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 16.5 secs total energy = -864.23687715 Ry Harris-Foulkes estimate = -865.88312101 Ry estimated scf accuracy < 2.07720036 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.3 secs total energy = -862.28637132 Ry Harris-Foulkes estimate = -867.94138885 Ry estimated scf accuracy < 20.98566929 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.7 secs total energy = -865.33362461 Ry Harris-Foulkes estimate = -865.41548963 Ry estimated scf accuracy < 0.34725608 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 48.8 secs total energy = -865.35864774 Ry Harris-Foulkes estimate = -865.36352165 Ry estimated scf accuracy < 0.01691066 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.7 total cpu time spent up to now is 59.3 secs total energy = -865.36361925 Ry Harris-Foulkes estimate = -865.36386144 Ry estimated scf accuracy < 0.00103381 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 67.5 secs total energy = -865.36367805 Ry Harris-Foulkes estimate = -865.36371543 Ry estimated scf accuracy < 0.00010387 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.4 total cpu time spent up to now is 77.5 secs total energy = -865.36370614 Ry Harris-Foulkes estimate = -865.36371389 Ry estimated scf accuracy < 0.00002859 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 85.9 secs total energy = -865.36370951 Ry Harris-Foulkes estimate = -865.36370954 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.7 total cpu time spent up to now is 99.3 secs total energy = -865.36370963 Ry Harris-Foulkes estimate = -865.36370963 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -62.8164 -62.8164 -62.7873 -62.7873 -62.7873 -62.7873 -62.7873 -62.7873 -32.6021 -32.6021 -32.6012 -32.6012 -32.6012 -32.6012 -32.5317 -32.5317 -31.4385 -31.4385 -31.4385 -31.4385 -31.4040 -31.4040 -31.3840 -31.3840 -31.3840 -31.3840 -31.3455 -31.3455 -31.3251 -31.3251 -31.3251 -31.3251 3.0063 3.0063 7.9836 7.9836 7.9836 7.9836 7.9932 7.9932 10.9514 10.9514 10.9603 10.9603 10.9603 10.9603 12.3793 12.3793 12.3793 12.3793 12.3952 12.3952 13.0416 13.0416 13.1878 13.1878 13.1878 13.1878 13.5264 13.5264 13.5264 13.5264 13.5300 13.5300 14.0576 14.0576 14.0576 14.0576 14.0651 14.0651 15.8085 15.8085 15.8426 15.8426 15.8426 15.8426 16.0074 16.0074 16.0074 16.0074 16.8683 16.8683 16.9016 16.9016 16.9016 16.9016 18.8742 18.8742 18.8742 18.8742 18.9073 18.9073 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 7729 PWs) bands (ev): -62.8097 -62.8097 -62.7885 -62.7885 -62.7815 -62.7815 -62.7789 -62.7789 -32.6083 -32.6076 -32.6026 -32.6025 -32.5907 -32.5902 -32.5354 -32.5353 -31.4506 -31.4417 -31.4326 -31.4261 -31.4108 -31.3924 -31.3914 -31.3901 -31.3774 -31.3719 -31.3501 -31.3439 -31.3287 -31.3287 -31.3254 -31.3250 3.2037 3.2037 7.0148 7.0173 8.0984 8.1003 8.6735 8.6834 10.3876 10.3928 11.0750 11.0779 11.5184 11.5203 11.7362 11.7382 11.9870 11.9947 12.8967 12.9085 13.1845 13.2122 13.2298 13.2358 13.4371 13.4393 13.5109 13.5153 13.5849 13.5866 13.5927 13.5927 13.9343 13.9484 14.0267 14.0328 14.3604 14.3611 15.5680 15.5906 15.6806 15.6883 15.9422 15.9531 16.0084 16.0284 16.0731 16.0992 16.6180 16.6367 16.8097 16.8189 17.2706 17.2913 18.4612 18.4719 18.6550 18.6906 18.9543 18.9763 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 0.9969 0.9841 0.0763 0.0450 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 0.3333 ( 7712 PWs) bands (ev): -62.8040 -62.8040 -62.7930 -62.7930 -62.7809 -62.7809 -62.7781 -62.7781 -32.6104 -32.6098 -32.6057 -32.6054 -32.5762 -32.5758 -32.5457 -32.5455 -31.4561 -31.4477 -31.4254 -31.4199 -31.4160 -31.3871 -31.3868 -31.3810 -31.3769 -31.3654 -31.3496 -31.3453 -31.3400 -31.3335 -31.3284 -31.3265 3.7803 3.7803 5.8297 5.8304 8.4186 8.4226 9.1071 9.1173 10.1023 10.1041 11.0842 11.0870 11.1978 11.2103 11.5283 11.5339 12.3197 12.3213 12.5649 12.5820 13.2662 13.2816 13.3631 13.3702 13.5401 13.5408 13.5534 13.5602 13.6387 13.6459 13.7602 13.7628 13.8772 13.8844 14.2864 14.2892 14.4849 14.4922 15.1575 15.1966 15.6298 15.6403 15.7986 15.8192 16.0210 16.0517 16.1338 16.1559 16.4205 16.4428 16.5859 16.6022 17.6394 17.6550 18.2423 18.2569 18.2686 18.2977 18.4797 18.5269 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 0.7757 0.6159 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 0.0000-0.5000 ( 7672 PWs) bands (ev): -62.7952 -62.7952 -62.7952 -62.7952 -62.7780 -62.7780 -62.7780 -62.7780 -32.6089 -32.6089 -32.6085 -32.6085 -32.5602 -32.5602 -32.5599 -32.5599 -31.4541 -31.4541 -31.4223 -31.4223 -31.4039 -31.4039 -31.3763 -31.3763 -31.3599 -31.3599 -31.3596 -31.3596 -31.3349 -31.3349 -31.3309 -31.3309 4.6887 4.6887 4.6888 4.6888 8.8747 8.8747 8.8811 8.8811 10.4729 10.4729 10.4779 10.4779 11.3337 11.3337 11.3450 11.3450 12.6715 12.6715 12.6792 12.6792 13.1713 13.1713 13.1806 13.1806 13.5162 13.5162 13.5197 13.5197 13.6195 13.6195 13.6256 13.6256 14.1845 14.1845 14.1883 14.1883 14.8615 14.8615 14.8956 14.8956 15.6832 15.6832 15.7039 15.7039 16.1094 16.1094 16.1410 16.1410 16.3839 16.3839 16.4006 16.4006 17.8763 17.8763 17.8822 17.8822 18.2514 18.2514 18.2831 18.2831 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 0.0640 0.0640 0.0147 0.0147 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 0.1667 0.1667 ( 7723 PWs) bands (ev): -62.8087 -62.8087 -62.7892 -62.7892 -62.7826 -62.7826 -62.7771 -62.7771 -32.6100 -32.6092 -32.6016 -32.6009 -32.5872 -32.5869 -32.5389 -32.5389 -31.4509 -31.4466 -31.4266 -31.4212 -31.4121 -31.3989 -31.3909 -31.3848 -31.3785 -31.3643 -31.3525 -31.3478 -31.3344 -31.3287 -31.3254 -31.3226 3.3984 3.3985 6.8702 6.8746 7.7041 7.7086 8.9820 8.9879 10.2795 10.2834 10.9415 10.9441 11.2569 11.2593 11.7931 11.7962 12.2382 12.2391 12.8591 12.8648 13.0331 13.0412 13.4224 13.4240 13.5003 13.5095 13.5615 13.5633 13.6149 13.6200 13.7054 13.7146 13.8812 13.8909 14.1063 14.1235 14.4797 14.4875 15.5317 15.5556 15.5812 15.6023 15.7948 15.8089 15.9590 15.9829 16.0981 16.1245 16.4926 16.5135 16.8330 16.8429 17.3327 17.3698 18.4205 18.4489 18.4855 18.5192 18.9973 19.0189 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 0.9998 0.9988 0.9919 0.9632 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 0.1667 0.3333 ( 7720 PWs) bands (ev): -62.8046 -62.8046 -62.7941 -62.7941 -62.7813 -62.7813 -62.7782 -62.7782 -32.6101 -32.6093 -32.6036 -32.6029 -32.5764 -32.5761 -32.5486 -32.5485 -31.4531 -31.4477 -31.4217 -31.4182 -31.4130 -31.3945 -31.3917 -31.3827 -31.3732 -31.3632 -31.3564 -31.3476 -31.3443 -31.3310 -31.3261 -31.3211 3.9675 3.9677 5.9548 5.9565 7.8701 7.8726 9.0260 9.0296 10.1825 10.1862 10.6034 10.6084 11.4686 11.4730 11.8550 11.8664 12.1882 12.1944 12.6347 12.6432 13.0385 13.0474 13.3138 13.3219 13.4937 13.5049 13.6232 13.6291 13.7653 13.7663 13.8934 13.9061 14.0047 14.0197 14.3505 14.3646 14.6056 14.6183 15.1810 15.2162 15.5049 15.5266 15.6153 15.6274 15.9256 15.9535 16.0964 16.1288 16.3549 16.3665 16.6619 16.6765 17.5695 17.6041 18.2657 18.2915 18.3873 18.3979 18.8993 18.9122 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 0.9999 0.9095 0.8055 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 0.1667-0.5000 ( 7706 PWs) bands (ev): -62.7986 -62.7986 -62.7986 -62.7986 -62.7789 -62.7789 -62.7789 -62.7789 -32.6073 -32.6073 -32.6066 -32.6066 -32.5624 -32.5624 -32.5617 -32.5617 -31.4511 -31.4511 -31.4197 -31.4197 -31.4048 -31.4048 -31.3783 -31.3783 -31.3731 -31.3731 -31.3538 -31.3538 -31.3385 -31.3385 -31.3231 -31.3231 4.8596 4.8596 4.8602 4.8602 8.4421 8.4421 8.4489 8.4489 10.4615 10.4615 10.4658 10.4658 11.5739 11.5739 11.5893 11.5893 12.5197 12.5197 12.5256 12.5256 13.0046 13.0046 13.0222 13.0222 13.6492 13.6492 13.6499 13.6499 13.7723 13.7723 13.7751 13.7751 14.2524 14.2524 14.2562 14.2562 14.9074 14.9074 14.9437 14.9437 15.5235 15.5235 15.5402 15.5402 16.0012 16.0012 16.0347 16.0347 16.4580 16.4580 16.4718 16.4718 17.8147 17.8147 17.8272 17.8272 18.5786 18.5786 18.6046 18.6046 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 0.9999 0.9999 0.9996 0.9996 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 0.3333 0.3333 ( 7706 PWs) bands (ev): -62.8017 -62.8017 -62.7945 -62.7945 -62.7803 -62.7803 -62.7785 -62.7785 -32.6075 -32.6067 -32.6012 -32.6006 -32.5742 -32.5741 -32.5566 -32.5563 -31.4463 -31.4456 -31.4171 -31.4165 -31.4046 -31.4022 -31.3989 -31.3820 -31.3759 -31.3696 -31.3627 -31.3591 -31.3384 -31.3250 -31.3224 -31.3183 4.5113 4.5116 6.0693 6.0714 7.1216 7.1243 8.3489 8.3526 10.4982 10.5008 10.7371 10.7403 11.4441 11.4450 11.7270 11.7303 12.3622 12.3680 12.5808 12.5856 12.7729 12.7864 13.0584 13.0678 13.5570 13.5677 13.7762 13.7808 13.9263 13.9295 14.1221 14.1275 14.2356 14.2462 14.4592 14.4738 14.8019 14.8299 15.1497 15.1617 15.2440 15.2711 15.3507 15.3668 15.7961 15.8218 15.8860 15.9190 16.4493 16.4593 16.7256 16.7331 17.5056 17.5371 18.0740 18.0891 18.7513 18.7686 19.0110 19.0268 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 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 0.3333-0.5000 ( 7704 PWs) bands (ev): -62.7979 -62.7979 -62.7979 -62.7979 -62.7794 -62.7794 -62.7794 -62.7794 -32.6035 -32.6035 -32.6027 -32.6027 -32.5669 -32.5669 -32.5660 -32.5660 -31.4424 -31.4424 -31.4181 -31.4181 -31.4051 -31.4051 -31.3851 -31.3851 -31.3777 -31.3777 -31.3665 -31.3665 -31.3284 -31.3284 -31.3188 -31.3188 5.3363 5.3363 5.3376 5.3376 7.4996 7.4996 7.5043 7.5043 10.7887 10.7887 10.7905 10.7905 11.7309 11.7309 11.7414 11.7414 12.2216 12.2216 12.2272 12.2272 12.7750 12.7750 12.7859 12.7859 13.7495 13.7495 13.7593 13.7593 14.0415 14.0415 14.0521 14.0521 14.5035 14.5035 14.5107 14.5107 14.9147 14.9147 14.9398 14.9398 15.2496 15.2496 15.2635 15.2635 15.7812 15.7812 15.8078 15.8078 16.6813 16.6813 16.6943 16.6943 17.5527 17.5527 17.5693 17.5693 18.8958 18.8958 18.9123 18.9123 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 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 k = 0.0000-0.5000-0.5000 ( 7692 PWs) bands (ev): -62.7958 -62.7958 -62.7958 -62.7958 -62.7801 -62.7801 -62.7801 -62.7801 -32.6007 -32.6007 -32.6007 -32.6007 -32.5690 -32.5690 -32.5690 -32.5690 -31.4296 -31.4296 -31.4296 -31.4296 -31.3947 -31.3947 -31.3947 -31.3947 -31.3758 -31.3758 -31.3758 -31.3758 -31.3208 -31.3208 -31.3208 -31.3208 5.7852 5.7852 5.7852 5.7852 6.8524 6.8524 6.8524 6.8524 11.1736 11.1736 11.1736 11.1736 11.7004 11.7004 11.7004 11.7004 11.9021 11.9021 11.9021 11.9021 12.7098 12.7098 12.7098 12.7098 13.7559 13.7559 13.7559 13.7559 14.3366 14.3366 14.3366 14.3366 14.6651 14.6651 14.6651 14.6651 14.8206 14.8206 14.8206 14.8206 15.0763 15.0763 15.0763 15.0763 15.7014 15.7014 15.7014 15.7014 16.8340 16.8340 16.8340 16.8340 17.3547 17.3547 17.3547 17.3547 18.7595 18.7595 18.7595 18.7595 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 0.0176 0.0176 0.0176 0.0176 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 = 0.1667 0.1667 0.1667 ( 7727 PWs) bands (ev): -62.8086 -62.8086 -62.7898 -62.7898 -62.7825 -62.7825 -62.7782 -62.7782 -32.6105 -32.6096 -32.6004 -32.5993 -32.5852 -32.5851 -32.5423 -32.5423 -31.4507 -31.4470 -31.4264 -31.4142 -31.4133 -31.4003 -31.3926 -31.3855 -31.3775 -31.3578 -31.3556 -31.3514 -31.3397 -31.3253 -31.3252 -31.3232 3.5908 3.5908 6.8187 6.8255 7.5263 7.5353 8.8527 8.8548 10.2172 10.2193 10.9841 10.9877 10.9915 10.9955 11.8035 11.8102 12.4334 12.4339 12.7734 12.7845 13.2362 13.2453 13.2918 13.2961 13.4983 13.5066 13.5490 13.5493 13.5687 13.5773 13.9084 13.9096 13.9855 13.9974 14.1629 14.1701 14.5424 14.5532 15.4908 15.5072 15.5429 15.5617 15.7452 15.7504 15.7806 15.7998 16.0826 16.0984 16.4310 16.4516 16.8351 16.8463 17.3388 17.3821 18.2099 18.2403 18.4413 18.4626 19.0882 19.1003 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 0.9995 0.9981 0.0007 0.0005 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 k = 0.1667 0.1667 0.3333 ( 7708 PWs) bands (ev): -62.8036 -62.8036 -62.7929 -62.7929 -62.7814 -62.7814 -62.7775 -62.7775 -32.6092 -32.6084 -32.6017 -32.6008 -32.5769 -32.5766 -32.5515 -32.5514 -31.4509 -31.4459 -31.4227 -31.4165 -31.4072 -31.3990 -31.3909 -31.3877 -31.3776 -31.3630 -31.3528 -31.3499 -31.3460 -31.3312 -31.3229 -31.3206 4.1523 4.1525 6.0770 6.0791 7.6827 7.6866 8.8022 8.8059 9.7692 9.7716 10.6830 10.6858 11.3881 11.3922 11.9097 11.9137 12.2899 12.2939 12.6633 12.6652 13.1736 13.1820 13.3455 13.3508 13.4875 13.4952 13.6132 13.6207 13.6862 13.6905 13.9267 13.9342 14.1434 14.1488 14.3761 14.3858 14.6886 14.7066 15.1905 15.2222 15.4771 15.4953 15.5523 15.5641 15.7887 15.8055 16.0042 16.0277 16.3726 16.3833 16.6802 16.6952 17.5382 17.5688 18.1760 18.1976 18.4769 18.4896 18.9323 18.9498 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 0.9990 0.9977 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 = 0.1667 0.1667-0.5000 ( 7678 PWs) bands (ev): -62.7964 -62.7964 -62.7964 -62.7964 -62.7775 -62.7775 -62.7775 -62.7775 -32.6056 -32.6056 -32.6049 -32.6049 -32.5645 -32.5645 -32.5635 -32.5635 -31.4483 -31.4483 -31.4183 -31.4183 -31.4039 -31.4039 -31.3848 -31.3848 -31.3755 -31.3755 -31.3501 -31.3501 -31.3401 -31.3401 -31.3208 -31.3208 5.0277 5.0277 5.0284 5.0284 8.2563 8.2563 8.2624 8.2624 10.1011 10.1011 10.1024 10.1024 11.8626 11.8626 11.8708 11.8708 12.3304 12.3304 12.3343 12.3343 13.2270 13.2270 13.2393 13.2393 13.5794 13.5794 13.5908 13.5908 13.8176 13.8176 13.8228 13.8228 14.2931 14.2931 14.3022 14.3022 14.9604 14.9604 14.9994 14.9994 15.4525 15.4525 15.4747 15.4747 15.8956 15.8956 15.9201 15.9201 16.4822 16.4822 16.4936 16.4936 17.9404 17.9404 17.9551 17.9551 18.4507 18.4507 18.4775 18.4775 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 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 = 0.1667 0.3333 0.3333 ( 7690 PWs) bands (ev): -62.7998 -62.7998 -62.7937 -62.7937 -62.7804 -62.7804 -62.7772 -62.7772 -32.6060 -32.6053 -32.5994 -32.5984 -32.5758 -32.5753 -32.5591 -32.5589 -31.4453 -31.4416 -31.4208 -31.4156 -31.4050 -31.4015 -31.3954 -31.3860 -31.3850 -31.3675 -31.3567 -31.3540 -31.3404 -31.3276 -31.3223 -31.3190 4.6875 4.6879 6.1947 6.1981 7.1761 7.1815 8.3127 8.3164 9.6062 9.6096 10.5305 10.5344 11.4144 11.4172 12.0367 12.0408 12.2062 12.2085 12.7124 12.7169 12.9194 12.9268 13.2264 13.2326 13.5509 13.5569 13.6538 13.6687 13.7984 13.8073 14.0692 14.0891 14.2735 14.2948 14.5589 14.5725 14.8777 14.9079 15.1637 15.1784 15.2592 15.2720 15.3967 15.4275 15.7013 15.7043 15.8369 15.8550 16.4478 16.4562 16.6972 16.7053 17.4089 17.4320 17.9373 17.9427 18.6046 18.6147 19.0813 19.0929 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 0.0178 0.0143 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 = 0.1667 0.3333-0.5000 ( 7708 PWs) bands (ev): -62.7976 -62.7976 -62.7976 -62.7976 -62.7803 -62.7803 -62.7803 -62.7803 -32.6017 -32.6017 -32.6008 -32.6008 -32.5690 -32.5690 -32.5681 -32.5681 -31.4400 -31.4400 -31.4184 -31.4184 -31.4061 -31.4061 -31.3908 -31.3908 -31.3768 -31.3768 -31.3585 -31.3585 -31.3314 -31.3314 -31.3199 -31.3199 5.4941 5.4941 5.4954 5.4954 7.5550 7.5550 7.5603 7.5603 10.0599 10.0599 10.0636 10.0636 11.7424 11.7424 11.7444 11.7444 12.3945 12.3945 12.4044 12.4044 12.9895 12.9895 13.0002 13.0002 13.6705 13.6705 13.6778 13.6778 13.9124 13.9124 13.9299 13.9299 14.5662 14.5662 14.5778 14.5778 15.0059 15.0059 15.0337 15.0337 15.2518 15.2518 15.2711 15.2711 15.7286 15.7286 15.7466 15.7466 16.6152 16.6152 16.6242 16.6242 17.4874 17.4874 17.5009 17.5009 18.8220 18.8220 18.8358 18.8358 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 0.0024 0.0024 0.0006 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 k = 0.1667-0.5000-0.5000 ( 7720 PWs) bands (ev): -62.7973 -62.7973 -62.7973 -62.7973 -62.7822 -62.7822 -62.7822 -62.7822 -32.5990 -32.5990 -32.5985 -32.5985 -32.5716 -32.5716 -32.5711 -32.5711 -31.4294 -31.4294 -31.4269 -31.4269 -31.4058 -31.4058 -31.3932 -31.3932 -31.3748 -31.3748 -31.3647 -31.3647 -31.3241 -31.3241 -31.3230 -31.3230 5.9287 5.9287 5.9301 5.9301 6.9656 6.9656 6.9682 6.9682 10.2919 10.2919 10.2961 10.2961 11.3405 11.3405 11.3428 11.3428 12.6580 12.6580 12.6609 12.6609 12.7850 12.7850 12.7879 12.7879 13.6194 13.6194 13.6194 13.6194 14.1010 14.1010 14.1163 14.1163 14.7442 14.7442 14.7540 14.7540 14.9713 14.9713 14.9901 14.9901 15.1404 15.1404 15.1437 15.1437 15.6456 15.6456 15.6463 15.6463 16.7129 16.7129 16.7143 16.7143 17.2720 17.2720 17.2759 17.2759 18.9984 18.9984 19.0063 19.0063 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 0.5199 0.5199 0.5063 0.5063 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 = 0.3333 0.3333 0.3333 ( 7724 PWs) bands (ev): -62.7986 -62.7986 -62.7947 -62.7947 -62.7848 -62.7848 -62.7819 -62.7819 -32.6018 -32.6015 -32.5960 -32.5946 -32.5781 -32.5771 -32.5658 -32.5656 -31.4397 -31.4349 -31.4230 -31.4162 -31.4062 -31.4050 -31.3990 -31.3977 -31.3785 -31.3653 -31.3495 -31.3490 -31.3435 -31.3305 -31.3252 -31.3208 5.1936 5.1940 6.4176 6.4242 7.1277 7.1383 8.0274 8.0301 9.1224 9.1274 9.9330 9.9400 10.9649 10.9699 11.6470 11.6488 12.4416 12.4436 12.9194 12.9220 13.1323 13.1359 13.2778 13.2808 13.4917 13.5060 13.6368 13.6444 13.6762 13.6834 13.9116 13.9158 14.4805 14.4852 14.8026 14.8139 15.0820 15.1200 15.1617 15.1750 15.2598 15.2695 15.4522 15.4523 15.5169 15.5444 15.7010 15.7203 16.4647 16.4725 16.6243 16.6262 17.1996 17.2088 17.5412 17.5524 18.8848 18.8890 19.7252 19.7406 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 0.9999 0.9995 0.0181 0.0045 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 = 0.3333 0.3333-0.5000 ( 7732 PWs) bands (ev): -62.7966 -62.7966 -62.7966 -62.7966 -62.7844 -62.7844 -62.7844 -62.7844 -32.5971 -32.5971 -32.5962 -32.5962 -32.5743 -32.5743 -32.5732 -32.5732 -31.4334 -31.4334 -31.4194 -31.4194 -31.4091 -31.4091 -31.4017 -31.4017 -31.3679 -31.3679 -31.3502 -31.3502 -31.3362 -31.3362 -31.3241 -31.3241 5.9291 5.9291 5.9309 5.9309 7.4685 7.4685 7.4744 7.4744 9.4468 9.4468 9.4528 9.4528 10.9956 10.9956 10.9985 10.9985 12.7947 12.7947 12.8038 12.8038 13.2154 13.2154 13.2235 13.2235 13.5312 13.5312 13.5436 13.5436 13.7607 13.7607 13.7693 13.7693 14.7920 14.7920 14.8036 14.8036 15.1496 15.1496 15.1661 15.1661 15.3503 15.3503 15.3718 15.3718 15.5847 15.5847 15.5994 15.5994 16.5503 16.5503 16.5609 16.5609 17.1915 17.1915 17.2016 17.2016 19.3968 19.3968 19.4110 19.4110 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 0.9896 0.9896 0.9699 0.9699 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 = 0.3333-0.5000-0.5000 ( 7708 PWs) bands (ev): -62.7935 -62.7935 -62.7935 -62.7935 -62.7846 -62.7846 -62.7846 -62.7846 -32.5936 -32.5936 -32.5929 -32.5929 -32.5778 -32.5778 -32.5769 -32.5769 -31.4249 -31.4249 -31.4234 -31.4234 -31.4134 -31.4134 -31.4048 -31.4048 -31.3592 -31.3592 -31.3532 -31.3532 -31.3316 -31.3316 -31.3308 -31.3308 6.3335 6.3335 6.3365 6.3365 7.1315 7.1315 7.1371 7.1371 9.4966 9.4966 9.5033 9.5033 10.4695 10.4695 10.4737 10.4737 13.0013 13.0013 13.0049 13.0049 13.2024 13.2024 13.2041 13.2041 13.4471 13.4471 13.4480 13.4480 13.7308 13.7308 13.7418 13.7418 14.9937 14.9937 15.0037 15.0037 15.2538 15.2538 15.2622 15.2622 15.3462 15.3462 15.3541 15.3541 15.5391 15.5391 15.5478 15.5478 16.5910 16.5910 16.5935 16.5935 16.9813 16.9813 16.9836 16.9836 19.8205 19.8205 19.8317 19.8317 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 0.9996 0.9996 0.9993 0.9993 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 =-0.5000-0.5000-0.5000 ( 7664 PWs) bands (ev): -62.7864 -62.7864 -62.7864 -62.7864 -62.7864 -62.7864 -62.7864 -62.7864 -32.5858 -32.5858 -32.5858 -32.5858 -32.5858 -32.5858 -32.5840 -32.5840 -31.4215 -31.4215 -31.4162 -31.4162 -31.4162 -31.4162 -31.4162 -31.4162 -31.3435 -31.3435 -31.3435 -31.3435 -31.3435 -31.3435 -31.3401 -31.3401 6.8691 6.8691 6.8691 6.8691 6.8691 6.8691 6.8796 6.8796 9.6224 9.6224 9.6350 9.6350 9.6350 9.6350 9.6350 9.6350 13.2699 13.2699 13.2774 13.2774 13.2774 13.2774 13.2774 13.2774 13.4312 13.4312 13.4360 13.4360 13.4360 13.4360 13.4360 13.4360 15.2651 15.2651 15.2687 15.2687 15.2687 15.2687 15.2687 15.2687 15.4998 15.4998 15.4998 15.4998 15.4998 15.4998 15.5485 15.5485 16.6583 16.6583 16.6744 16.6744 16.6744 16.6744 16.6744 16.6744 20.9019 20.9035 20.9543 20.9543 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 0.9993 0.9993 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 0.3333 0.1667 ( 7720 PWs) bands (ev): -62.8044 -62.8044 -62.7934 -62.7934 -62.7816 -62.7816 -62.7788 -62.7788 -32.6101 -32.6093 -32.6034 -32.6030 -32.5764 -32.5760 -32.5487 -32.5485 -31.4533 -31.4477 -31.4227 -31.4167 -31.4126 -31.3951 -31.3915 -31.3830 -31.3748 -31.3617 -31.3561 -31.3471 -31.3444 -31.3320 -31.3256 -31.3210 3.9675 3.9676 5.9547 5.9556 7.8705 7.8717 9.0246 9.0315 10.1976 10.2005 10.6765 10.6829 11.4528 11.4546 11.5471 11.5513 12.3224 12.3251 12.6680 12.6736 13.2089 13.2133 13.3970 13.4034 13.4408 13.4490 13.6670 13.6753 13.7535 13.7600 13.8738 13.8816 13.9171 13.9196 14.3415 14.3523 14.5757 14.5880 15.1639 15.2009 15.5527 15.5719 15.6134 15.6325 15.9125 15.9426 16.0745 16.1009 16.3556 16.3711 16.6394 16.6551 17.6260 17.6572 18.2386 18.2487 18.4368 18.4591 18.8960 18.9091 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 0.9990 0.9959 0.9201 0.7400 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 = 0.0000-0.5000 0.1667 ( 7706 PWs) bands (ev): -62.7983 -62.7983 -62.7983 -62.7983 -62.7793 -62.7793 -62.7793 -62.7793 -32.6073 -32.6073 -32.6067 -32.6067 -32.5625 -32.5625 -32.5617 -32.5617 -31.4513 -31.4513 -31.4194 -31.4194 -31.4039 -31.4039 -31.3817 -31.3817 -31.3712 -31.3712 -31.3524 -31.3524 -31.3395 -31.3395 -31.3229 -31.3229 4.8594 4.8594 4.8599 4.8599 8.4419 8.4419 8.4463 8.4463 10.5738 10.5738 10.5796 10.5796 11.3159 11.3159 11.3233 11.3233 12.5890 12.5890 12.5943 12.5943 13.2763 13.2763 13.2847 13.2847 13.5098 13.5098 13.5187 13.5187 13.8023 13.8023 13.8146 13.8146 14.1902 14.1902 14.1961 14.1961 14.8890 14.8890 14.9258 14.9258 15.5394 15.5394 15.5635 15.5635 15.9682 15.9682 15.9994 15.9994 16.4219 16.4219 16.4358 16.4358 18.0105 18.0105 18.0258 18.0258 18.4125 18.4125 18.4400 18.4400 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 0.9996 0.9996 0.9978 0.9978 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 = 0.0000-0.5000 0.3333 ( 7704 PWs) bands (ev): -62.7985 -62.7985 -62.7985 -62.7985 -62.7789 -62.7789 -62.7789 -62.7789 -32.6034 -32.6034 -32.6028 -32.6028 -32.5669 -32.5669 -32.5661 -32.5661 -31.4427 -31.4427 -31.4173 -31.4173 -31.4040 -31.4040 -31.3884 -31.3884 -31.3768 -31.3768 -31.3654 -31.3654 -31.3287 -31.3287 -31.3187 -31.3187 5.3360 5.3360 5.3367 5.3367 7.5020 7.5020 7.5042 7.5042 10.9981 10.9981 11.0031 11.0031 11.2737 11.2737 11.2760 11.2760 12.4806 12.4806 12.4871 12.4871 12.8218 12.8218 12.8322 12.8322 13.6527 13.6527 13.6602 13.6602 14.2721 14.2721 14.2751 14.2751 14.3393 14.3393 14.3544 14.3544 14.9350 14.9350 14.9746 14.9746 15.1941 15.1941 15.2329 15.2329 15.7570 15.7570 15.7824 15.7824 16.6179 16.6179 16.6318 16.6318 17.6904 17.6904 17.7073 17.7073 18.9664 18.9664 18.9865 18.9865 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.5000 0.3333 ( 7708 PWs) bands (ev): -62.7968 -62.7968 -62.7968 -62.7968 -62.7810 -62.7810 -62.7810 -62.7810 -32.6016 -32.6016 -32.6009 -32.6009 -32.5690 -32.5690 -32.5681 -32.5681 -31.4403 -31.4403 -31.4178 -31.4178 -31.4059 -31.4059 -31.3916 -31.3916 -31.3770 -31.3770 -31.3579 -31.3579 -31.3316 -31.3316 -31.3199 -31.3199 5.4939 5.4939 5.4949 5.4949 7.5563 7.5563 7.5600 7.5600 10.0766 10.0766 10.0794 10.0794 11.6485 11.6485 11.6511 11.6511 12.4596 12.4596 12.4676 12.4676 13.0450 13.0450 13.0550 13.0550 13.5701 13.5701 13.5792 13.5792 14.0272 14.0272 14.0399 14.0399 14.5156 14.5156 14.5276 14.5276 15.0154 15.0154 15.0451 15.0451 15.2433 15.2433 15.2777 15.2777 15.7123 15.7123 15.7304 15.7304 16.5811 16.5811 16.5932 16.5932 17.5492 17.5492 17.5653 17.5653 18.8359 18.8359 18.8553 18.8553 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 0.0080 0.0080 0.0021 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 the Fermi energy is 15.6467 ev ! total energy = -865.36370963 Ry Harris-Foulkes estimate = -865.36370963 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -438.72991418 Ry hartree contribution = 258.83598233 Ry xc contribution = -116.27718123 Ry ewald contribution = -569.19229204 Ry smearing contrib. (-TS) = -0.00030451 Ry convergence has been achieved in 10 iterations Writing output data file MnSi.save init_run : 7.81s CPU 4.05s WALL ( 1 calls) electrons : 180.28s CPU 102.25s WALL ( 1 calls) Called by init_run: wfcinit : 6.99s CPU 3.60s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 150.98s CPU 86.80s WALL ( 10 calls) sum_band : 25.18s CPU 13.25s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 11 calls) v_h : 0.11s CPU 0.06s WALL ( 11 calls) v_xc : 0.08s CPU 0.04s WALL ( 11 calls) newd : 4.28s CPU 2.27s WALL ( 11 calls) mix_rho : 0.06s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.32s WALL ( 504 calls) cegterg : 142.49s CPU 82.47s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.72s CPU 1.88s WALL ( 240 calls) addusdens : 0.53s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 96.24s CPU 52.63s WALL ( 955 calls) s_psi : 9.74s CPU 5.26s WALL ( 955 calls) g_psi : 0.17s CPU 0.11s WALL ( 691 calls) cdiaghg : 25.00s CPU 17.03s WALL ( 931 calls) cegterg:over : 6.36s CPU 3.86s WALL ( 691 calls) cegterg:upda : 4.91s CPU 2.94s WALL ( 691 calls) cegterg:last : 1.27s CPU 1.01s WALL ( 240 calls) cdiaghg:chol : 1.47s CPU 1.00s WALL ( 931 calls) cdiaghg:inve : 1.00s CPU 0.71s WALL ( 931 calls) cdiaghg:para : 1.61s CPU 1.21s WALL ( 1862 calls) Called by h_psi: h_psi:vloc : 71.43s CPU 39.22s WALL ( 955 calls) h_psi:vnl : 24.50s CPU 13.25s WALL ( 955 calls) add_vuspsi : 14.61s CPU 7.85s WALL ( 955 calls) General routines calbec : 13.81s CPU 7.43s WALL ( 1195 calls) fft : 0.22s CPU 0.13s WALL ( 205 calls) fftw : 82.57s CPU 44.94s WALL ( 297236 calls) Parallel routines fft_scatter : 39.38s CPU 21.73s WALL ( 297441 calls) PWSCF : 3m12.30s CPU 1m51.85s WALL This run was terminated on: 4:14:22 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=