Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:14 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 92 57 16 2102 1009 163 Max 93 58 18 2105 1023 165 Sum 3317 2053 609 75695 36519 5919 bravais-lattice index = 14 lattice parameter (alat) = 11.3384 a.u. unit-cell volume = 765.2610 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 11.338356 celldm(2)= 1.000000 celldm(3)= 0.525000 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 0.525000 ) 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 1.904762 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9523810), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2380952), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4761905), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7142857), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9523810), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2380952), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4761905), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7142857), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9523810), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2380952), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4761905), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7142857), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9523810), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2380952), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4761905), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7142857), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9523810), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2380952), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4761905), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7142857), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9523810), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 75695 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 36519 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 248, 116) NL pseudopotentials 0.49 Mb ( 124, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2104) G-vector shells 0.01 Mb ( 913) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 248, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.92 Mb ( 260, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.99349, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.41E-04, avg # of iterations = 1.3 total cpu time spent up to now is 18.9 secs total energy = -862.45377517 Ry Harris-Foulkes estimate = -863.16304149 Ry estimated scf accuracy < 0.93306131 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -862.22104222 Ry Harris-Foulkes estimate = -863.49394281 Ry estimated scf accuracy < 3.44388354 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 3.6 total cpu time spent up to now is 42.4 secs total energy = -862.76284873 Ry Harris-Foulkes estimate = -863.09974125 Ry estimated scf accuracy < 1.41135708 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 2.6 total cpu time spent up to now is 50.1 secs total energy = -862.91546740 Ry Harris-Foulkes estimate = -862.91970294 Ry estimated scf accuracy < 0.01252601 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 5.3 total cpu time spent up to now is 64.0 secs total energy = -862.92182394 Ry Harris-Foulkes estimate = -862.92196718 Ry estimated scf accuracy < 0.00062743 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-07, avg # of iterations = 2.6 total cpu time spent up to now is 72.5 secs total energy = -862.92190347 Ry Harris-Foulkes estimate = -862.92191625 Ry estimated scf accuracy < 0.00005317 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 81.2 secs total energy = -862.92191082 Ry Harris-Foulkes estimate = -862.92191143 Ry estimated scf accuracy < 0.00000167 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.4 total cpu time spent up to now is 90.9 secs total energy = -862.92191134 Ry Harris-Foulkes estimate = -862.92191136 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 3.6 total cpu time spent up to now is 101.5 secs total energy = -862.92191135 Ry Harris-Foulkes estimate = -862.92191136 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.2 total cpu time spent up to now is 109.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4609 PWs) bands (ev): -40.7811 -40.7811 -40.6674 -40.6674 -40.6673 -40.6673 -40.6584 -40.6584 -40.3665 -40.3665 -40.2899 -40.2899 -16.6649 -16.6649 -16.6054 -16.6054 -16.5330 -16.5330 -16.5122 -16.5122 -16.2431 -16.2431 -16.0024 -16.0024 -14.3177 -14.3177 -14.3091 -14.3091 -14.1747 -14.1747 -14.0865 -14.0865 -14.0294 -14.0294 -14.0067 -14.0067 -13.9700 -13.9700 -13.8914 -13.8914 -13.7210 -13.7210 -13.5973 -13.5973 -13.3360 -13.3360 -13.2866 -13.2866 8.9915 8.9915 10.9114 10.9114 13.1058 13.1058 13.1486 13.1486 14.2905 14.2905 14.7448 14.7448 15.5445 15.5445 15.9051 15.9051 16.1581 16.1581 16.1666 16.1666 16.3031 16.3031 16.6338 16.6338 16.8969 16.8969 16.9054 16.9054 17.0472 17.0472 17.7240 17.7240 18.0705 18.0705 18.1092 18.1092 18.7528 18.7528 19.3516 19.3516 19.4090 19.4090 19.6564 19.6564 19.6697 19.6697 19.7606 19.7606 21.0368 21.0368 21.2896 21.2896 21.4382 21.4382 21.5844 21.5844 21.5979 21.5979 21.6702 21.6702 22.0240 22.0240 22.4175 22.4175 22.4924 22.4924 22.9175 22.9175 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 0.2381 ( 4609 PWs) bands (ev): -40.7692 -40.7692 -40.6641 -40.6641 -40.6640 -40.6640 -40.6552 -40.6552 -40.3634 -40.3634 -40.2958 -40.2958 -16.6486 -16.6486 -16.6042 -16.6042 -16.5447 -16.5447 -16.5338 -16.5338 -16.2661 -16.2661 -16.0326 -16.0326 -14.3278 -14.3278 -14.2941 -14.2941 -14.2301 -14.2301 -14.1245 -14.1245 -14.0258 -14.0258 -14.0165 -14.0165 -13.9860 -13.9860 -13.9147 -13.9147 -13.6461 -13.6461 -13.5687 -13.5687 -13.3776 -13.3776 -13.3430 -13.3430 9.2437 9.2437 10.8546 10.8546 13.2898 13.2898 13.3287 13.3287 14.4056 14.4056 14.9610 14.9610 15.6968 15.6968 15.8757 15.8757 16.1327 16.1327 16.1451 16.1451 16.4601 16.4601 16.4718 16.4718 16.8339 16.8339 16.8506 16.8506 17.2603 17.2603 17.4989 17.4989 17.5441 17.5441 17.6669 17.6669 17.6929 17.6929 18.5920 18.5920 20.1830 20.1830 20.2669 20.2669 20.2890 20.2890 20.4069 20.4069 20.5791 20.5791 20.6480 20.6480 21.4536 21.4536 21.8609 21.8609 21.9441 21.9441 22.1578 22.1578 22.2496 22.2496 22.2851 22.2851 22.5790 22.5790 22.6639 22.6639 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 0.9996 0.9996 0.9451 0.9451 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 0.4762 ( 4537 PWs) bands (ev): -40.7367 -40.7367 -40.6557 -40.6557 -40.6557 -40.6557 -40.6470 -40.6470 -40.3547 -40.3547 -40.3132 -40.3132 -16.6035 -16.6035 -16.6027 -16.6027 -16.5869 -16.5869 -16.5745 -16.5745 -16.3239 -16.3239 -16.1134 -16.1134 -14.3567 -14.3567 -14.3403 -14.3403 -14.2543 -14.2543 -14.1632 -14.1632 -14.0405 -14.0405 -14.0253 -14.0253 -14.0053 -14.0053 -13.9357 -13.9357 -13.5551 -13.5551 -13.5423 -13.5423 -13.4865 -13.4865 -13.4416 -13.4416 9.9335 9.9335 10.6455 10.6455 13.6942 13.6942 13.7265 13.7265 14.9162 14.9162 15.0563 15.0563 15.5829 15.5829 15.6903 15.6903 15.7626 15.7626 15.7778 15.7778 16.0743 16.0743 16.7860 16.7860 16.8647 16.8647 17.0378 17.0378 17.0503 17.0503 17.3111 17.3111 17.3462 17.3462 17.6734 17.6734 17.8167 17.8167 18.4199 18.4199 19.3111 19.3111 19.4204 19.4204 20.3764 20.3764 20.4824 20.4824 21.0923 21.0923 21.3980 21.3980 21.6589 21.6589 21.8876 21.8876 21.9623 21.9623 21.9635 21.9635 22.1077 22.1077 22.3033 22.3033 22.9717 22.9717 23.4380 23.4380 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 0.7143 ( 4554 PWs) bands (ev): -40.7012 -40.7012 -40.6479 -40.6479 -40.6479 -40.6479 -40.6393 -40.6393 -40.3471 -40.3471 -40.3344 -40.3344 -16.6417 -16.6417 -16.6104 -16.6104 -16.6030 -16.6030 -16.5359 -16.5359 -16.3860 -16.3860 -16.2183 -16.2183 -14.4615 -14.4615 -14.3328 -14.3328 -14.2101 -14.2101 -14.1621 -14.1621 -14.0773 -14.0773 -14.0229 -14.0229 -14.0123 -14.0123 -13.9102 -13.9102 -13.7039 -13.7039 -13.6507 -13.6507 -13.4611 -13.4611 -13.4141 -13.4141 10.3853 10.3853 10.8524 10.8524 14.0033 14.0033 14.0443 14.0443 14.2652 14.2652 14.9020 14.9020 15.3256 15.3256 15.3382 15.3382 15.3586 15.3586 15.7452 15.7452 16.2202 16.2202 17.0249 17.0249 17.1927 17.1927 17.2052 17.2052 17.4361 17.4361 17.4496 17.4496 17.4823 17.4823 17.6575 17.6575 18.5768 18.5768 18.8823 18.8823 18.9933 18.9933 19.6033 19.6033 19.7121 19.7121 19.8076 19.8076 19.8667 19.8667 20.6842 20.6842 21.9838 21.9838 22.2984 22.2984 22.3174 22.3174 22.4437 22.4437 22.4454 22.4454 22.7963 22.7963 23.5810 23.5810 23.7033 23.7033 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 1.0000 1.0000 0.5465 0.5465 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 0.0000-0.9524 ( 4590 PWs) bands (ev): -40.6854 -40.6854 -40.6447 -40.6447 -40.6447 -40.6447 -40.6366 -40.6366 -40.3447 -40.3447 -40.3442 -40.3442 -16.6648 -16.6648 -16.6232 -16.6232 -16.6067 -16.6067 -16.4891 -16.4891 -16.4140 -16.4140 -16.2808 -16.2808 -14.4998 -14.4998 -14.3241 -14.3241 -14.1918 -14.1918 -14.1407 -14.1407 -14.0925 -14.0925 -14.0320 -14.0320 -14.0080 -14.0080 -13.8128 -13.8128 -13.7979 -13.7979 -13.7948 -13.7948 -13.4367 -13.4367 -13.3947 -13.3947 10.2718 10.2718 11.4241 11.4241 13.6821 13.6821 14.0906 14.0906 14.1412 14.1412 14.6609 14.6609 15.1670 15.1670 15.1787 15.1787 15.2077 15.2077 16.1206 16.1206 16.2577 16.2577 17.0418 17.0418 17.2107 17.2107 17.2580 17.2580 17.5499 17.5499 17.6274 17.6274 17.8268 17.8268 18.4432 18.4432 18.7417 18.7417 18.8325 18.8325 18.9295 18.9295 19.2151 19.2151 19.2874 19.2874 19.3778 19.3778 19.7873 19.7873 20.5916 20.5916 22.4577 22.4577 22.4662 22.4662 22.4764 22.4764 22.5171 22.5171 22.6543 22.6543 22.8947 22.8947 23.7427 23.7427 23.8716 23.8716 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 1.0000 1.0000 0.9991 0.9991 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 0.2500-0.0000 ( 4586 PWs) bands (ev): -40.7673 -40.7673 -40.6885 -40.6885 -40.6656 -40.6656 -40.6584 -40.6584 -40.3518 -40.3518 -40.2981 -40.2981 -16.6477 -16.6477 -16.5979 -16.5979 -16.5487 -16.5487 -16.5315 -16.5315 -16.2003 -16.2003 -16.0326 -16.0326 -14.2948 -14.2948 -14.2886 -14.2886 -14.1571 -14.1571 -14.1408 -14.1408 -14.0908 -14.0908 -13.9893 -13.9893 -13.9868 -13.9868 -13.9065 -13.9065 -13.6461 -13.6461 -13.5274 -13.5274 -13.3825 -13.3825 -13.3194 -13.3194 9.2472 9.2472 10.6289 10.6289 13.0504 13.0504 13.1618 13.1618 14.1632 14.1632 14.6020 14.6020 15.1480 15.1480 15.9488 15.9488 16.1603 16.1603 16.3811 16.3811 16.3939 16.3939 16.7794 16.7794 16.8952 16.8952 16.9516 16.9516 17.2780 17.2780 17.7884 17.7884 17.9593 17.9593 18.6688 18.6688 18.9551 18.9551 19.0389 19.0389 19.3736 19.3736 19.4811 19.4811 19.7054 19.7054 20.1282 20.1282 20.6296 20.6296 20.7670 20.7670 21.1799 21.1799 21.7772 21.7772 21.9329 21.9329 22.0530 22.0530 22.1989 22.1989 22.2814 22.2814 22.5531 22.5531 22.6101 22.6101 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 0.9852 0.9852 0.0027 0.0027 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 0.2500 0.2381 ( 4572 PWs) bands (ev): -40.7558 -40.7558 -40.6831 -40.6831 -40.6623 -40.6623 -40.6550 -40.6550 -40.3505 -40.3505 -40.3035 -40.3035 -16.6363 -16.6363 -16.6000 -16.6000 -16.5570 -16.5570 -16.5470 -16.5470 -16.2252 -16.2252 -16.0618 -16.0618 -14.3262 -14.3262 -14.2779 -14.2779 -14.1943 -14.1943 -14.1535 -14.1535 -14.0801 -14.0801 -14.0093 -14.0093 -13.9841 -13.9841 -13.9157 -13.9157 -13.6391 -13.6391 -13.5047 -13.5047 -13.4306 -13.4306 -13.3428 -13.3428 9.4817 9.4817 10.6697 10.6697 13.0654 13.0654 13.3022 13.3022 14.4218 14.4218 14.6483 14.6483 15.3826 15.3826 15.9383 15.9383 16.1652 16.1652 16.4045 16.4045 16.6715 16.6715 16.7227 16.7227 16.7358 16.7358 16.8752 16.8752 17.0964 17.0964 17.5481 17.5481 17.6294 17.6294 18.0268 18.0268 18.2761 18.2761 18.5133 18.5133 19.6109 19.6109 19.9857 19.9857 20.2680 20.2680 20.4022 20.4022 20.6683 20.6683 20.7563 20.7563 21.1112 21.1112 21.3428 21.3428 21.7985 21.7985 22.2403 22.2403 22.3004 22.3004 22.5136 22.5136 22.8015 22.8015 22.9588 22.9588 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 0.7953 0.7953 0.0060 0.0060 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 0.2500 0.4762 ( 4565 PWs) bands (ev): -40.7265 -40.7265 -40.6704 -40.6704 -40.6543 -40.6543 -40.6470 -40.6470 -40.3475 -40.3475 -40.3184 -40.3184 -16.6120 -16.6120 -16.6020 -16.6020 -16.5855 -16.5855 -16.5733 -16.5733 -16.2901 -16.2901 -16.1411 -16.1411 -14.3716 -14.3716 -14.3081 -14.3081 -14.2329 -14.2329 -14.1578 -14.1578 -14.0820 -14.0820 -14.0436 -14.0436 -13.9842 -13.9842 -13.9264 -13.9264 -13.6238 -13.6238 -13.5594 -13.5594 -13.4553 -13.4553 -13.4060 -13.4060 10.1108 10.1108 10.6609 10.6609 13.2246 13.2246 13.4568 13.4568 14.8648 14.8648 15.0754 15.0754 15.5074 15.5074 15.8397 15.8397 15.9331 15.9331 15.9846 15.9846 16.5501 16.5501 16.5922 16.5922 16.8264 16.8264 17.0283 17.0283 17.0640 17.0640 17.2550 17.2550 17.6770 17.6770 17.7314 17.7314 17.7615 17.7615 18.4426 18.4426 18.8430 18.8430 19.7289 19.7289 20.0587 20.0587 20.1206 20.1206 21.1792 21.1792 21.2736 21.2736 21.5585 21.5585 21.6937 21.6937 21.8430 21.8430 22.1500 22.1500 22.6829 22.6829 22.8595 22.8595 22.9685 22.9685 23.3180 23.3180 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 0.2500 0.7143 ( 4552 PWs) bands (ev): -40.6943 -40.6943 -40.6578 -40.6578 -40.6460 -40.6460 -40.6388 -40.6388 -40.3449 -40.3449 -40.3360 -40.3360 -16.6355 -16.6355 -16.6157 -16.6157 -16.5926 -16.5926 -16.5472 -16.5472 -16.3621 -16.3621 -16.2426 -16.2426 -14.4349 -14.4349 -14.3113 -14.3113 -14.2397 -14.2397 -14.1557 -14.1557 -14.1050 -14.1050 -14.0496 -14.0496 -13.9938 -13.9938 -13.9133 -13.9133 -13.7211 -13.7211 -13.5670 -13.5670 -13.5125 -13.5125 -13.4163 -13.4163 10.5316 10.5316 10.8974 10.8974 13.4320 13.4320 13.5738 13.5738 14.6182 14.6182 15.1788 15.1788 15.3065 15.3065 15.4054 15.4054 15.7782 15.7782 15.9215 15.9215 16.4301 16.4301 16.6333 16.6333 17.0630 17.0630 17.1147 17.1147 17.2350 17.2350 17.2967 17.2967 17.4475 17.4475 18.0450 18.0450 18.0835 18.0835 18.3806 18.3806 18.8432 18.8432 19.5503 19.5503 19.8935 19.8935 20.1306 20.1306 20.7395 20.7395 21.3281 21.3281 21.9690 21.9690 22.3033 22.3033 22.3746 22.3746 22.4577 22.4577 22.7433 22.7433 22.9377 22.9377 23.1753 23.1753 23.2879 23.2879 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 0.0203 0.0203 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 0.2500-0.9524 ( 4568 PWs) bands (ev): -40.6803 -40.6803 -40.6528 -40.6528 -40.6424 -40.6424 -40.6354 -40.6354 -40.3446 -40.3446 -40.3440 -40.3440 -16.6517 -16.6517 -16.6223 -16.6223 -16.5993 -16.5993 -16.5107 -16.5107 -16.3951 -16.3951 -16.3008 -16.3008 -14.4635 -14.4635 -14.3020 -14.3020 -14.2340 -14.2340 -14.1448 -14.1448 -14.1248 -14.1248 -14.0498 -14.0498 -14.0012 -14.0012 -13.9166 -13.9166 -13.7190 -13.7190 -13.6631 -13.6631 -13.4762 -13.4762 -13.4304 -13.4304 10.4557 10.4557 11.3170 11.3170 13.6467 13.6467 13.7632 13.7632 13.8541 13.8541 15.0047 15.0047 15.2434 15.2434 15.5562 15.5562 15.5843 15.5843 16.0746 16.0746 16.3243 16.3243 16.5889 16.5889 17.1202 17.1202 17.1763 17.1763 17.2929 17.2929 17.4498 17.4498 17.6023 17.6023 18.0356 18.0356 18.1280 18.1280 18.5481 18.5481 18.5786 18.5786 20.0320 20.0320 20.1227 20.1227 20.2691 20.2691 20.4815 20.4815 20.9051 20.9051 22.4191 22.4191 22.4894 22.4894 22.6077 22.6077 22.6316 22.6316 22.6447 22.6447 22.9908 22.9908 23.4276 23.4276 23.4739 23.4739 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 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 k = 0.0000-0.5000 0.0000 ( 4566 PWs) bands (ev): -40.7306 -40.7306 -40.7306 -40.7306 -40.6618 -40.6618 -40.6618 -40.6618 -40.3221 -40.3221 -40.3221 -40.3221 -16.6069 -16.6069 -16.6069 -16.6069 -16.5606 -16.5606 -16.5606 -16.5606 -16.1107 -16.1107 -16.1107 -16.1107 -14.2365 -14.2365 -14.2365 -14.2365 -14.2163 -14.2163 -14.2163 -14.2163 -14.0600 -14.0600 -14.0600 -14.0600 -13.9429 -13.9429 -13.9429 -13.9429 -13.5029 -13.5029 -13.5029 -13.5029 -13.4085 -13.4085 -13.4085 -13.4085 9.9102 9.9102 9.9102 9.9102 13.2083 13.2083 13.2083 13.2083 13.9685 13.9685 13.9685 13.9685 15.6268 15.6268 15.6268 15.6268 16.4782 16.4782 16.4782 16.4782 16.6742 16.6742 16.6742 16.6742 16.6915 16.6915 16.6915 16.6915 18.0561 18.0561 18.0561 18.0561 18.1812 18.1812 18.1812 18.1812 18.5752 18.5752 18.5752 18.5752 19.7842 19.7842 19.7842 19.7842 20.3691 20.3691 20.3691 20.3691 20.4790 20.4790 20.4790 20.4790 21.1684 21.1684 21.1684 21.1684 21.6075 21.6075 21.6075 21.6075 22.5355 22.5355 22.5355 22.5355 23.0840 23.0840 23.0840 23.0840 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 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 = 0.0000-0.5000 0.2381 ( 4588 PWs) bands (ev): -40.7220 -40.7220 -40.7220 -40.7220 -40.6585 -40.6585 -40.6585 -40.6585 -40.3249 -40.3249 -40.3249 -40.3249 -16.6090 -16.6090 -16.6062 -16.6062 -16.5680 -16.5680 -16.5655 -16.5655 -16.1444 -16.1444 -16.1323 -16.1323 -14.3033 -14.3033 -14.2831 -14.2831 -14.1706 -14.1706 -14.1675 -14.1675 -14.0851 -14.0851 -14.0578 -14.0578 -13.9577 -13.9577 -13.9441 -13.9441 -13.5617 -13.5617 -13.5449 -13.5449 -13.4120 -13.4120 -13.3753 -13.3753 10.0834 10.0834 10.0837 10.0837 13.1433 13.1433 13.1490 13.1490 14.2280 14.2280 14.2312 14.2312 15.8471 15.8471 15.8539 15.8539 16.2898 16.2898 16.3123 16.3123 16.6050 16.6050 16.6056 16.6056 16.8511 16.8511 16.8615 16.8615 17.6087 17.6087 17.6110 17.6110 17.9725 17.9725 17.9845 17.9845 18.3340 18.3340 18.3416 18.3416 19.6884 19.6884 19.7757 19.7757 20.3801 20.3801 20.4755 20.4755 20.5243 20.5243 20.5499 20.5499 21.0351 21.0351 21.0395 21.0395 21.9427 21.9427 21.9581 21.9581 22.4278 22.4278 22.4445 22.4445 22.9880 22.9880 23.0483 23.0483 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 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 = 0.0000-0.5000 0.4762 ( 4568 PWs) bands (ev): -40.7002 -40.7002 -40.7002 -40.7002 -40.6501 -40.6501 -40.6501 -40.6501 -40.3318 -40.3318 -40.3318 -40.3318 -16.6159 -16.6159 -16.6039 -16.6039 -16.5840 -16.5840 -16.5736 -16.5736 -16.2216 -16.2216 -16.2035 -16.2035 -14.3526 -14.3526 -14.3310 -14.3310 -14.1621 -14.1621 -14.1598 -14.1598 -14.1182 -14.1182 -14.0679 -14.0679 -13.9670 -13.9670 -13.9362 -13.9362 -13.6495 -13.6495 -13.5968 -13.5968 -13.4255 -13.4255 -13.3881 -13.3881 10.4883 10.4883 10.4885 10.4885 13.0150 13.0150 13.0164 13.0164 14.9211 14.9211 14.9447 14.9447 15.8634 15.8634 15.8806 15.8806 16.0933 16.0933 16.1006 16.1006 16.5256 16.5256 16.5389 16.5389 16.8502 16.8502 16.8646 16.8646 17.1096 17.1096 17.1111 17.1111 17.8997 17.8997 17.9069 17.9069 18.2656 18.2656 18.2702 18.2702 18.7954 18.7954 18.8229 18.8229 20.3625 20.3625 20.3763 20.3763 20.9796 20.9796 21.0374 21.0374 21.6178 21.6178 21.6214 21.6214 21.8904 21.8904 21.9031 21.9031 22.9235 22.9235 22.9580 22.9580 23.2448 23.2448 23.2966 23.2966 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 = 0.0000-0.5000 0.7143 ( 4576 PWs) bands (ev): -40.6772 -40.6772 -40.6772 -40.6772 -40.6419 -40.6419 -40.6419 -40.6419 -40.3404 -40.3404 -40.3404 -40.3404 -16.6283 -16.6283 -16.6189 -16.6189 -16.5755 -16.5755 -16.5687 -16.5687 -16.3096 -16.3096 -16.2955 -16.2955 -14.3662 -14.3662 -14.3613 -14.3613 -14.2080 -14.2080 -14.1811 -14.1811 -14.1166 -14.1166 -14.0813 -14.0813 -13.9622 -13.9622 -13.9578 -13.9578 -13.6458 -13.6458 -13.6106 -13.6106 -13.4786 -13.4786 -13.4526 -13.4526 10.8213 10.8213 10.8219 10.8219 13.1447 13.1447 13.1482 13.1482 14.9613 14.9613 14.9658 14.9658 15.6577 15.6577 15.7201 15.7201 15.9966 15.9966 16.0084 16.0084 16.3871 16.3871 16.3905 16.3905 16.8791 16.8791 16.9612 16.9612 17.1332 17.1332 17.1480 17.1480 17.8091 17.8091 17.8166 17.8166 17.9577 17.9577 17.9613 17.9613 18.9690 18.9690 18.9824 18.9824 20.8143 20.8143 20.8161 20.8161 21.2896 21.2896 21.3006 21.3006 22.0071 22.0071 22.0092 22.0092 22.3055 22.3055 22.3602 22.3602 22.7641 22.7641 22.8197 22.8197 23.3867 23.3867 23.4212 23.4212 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 0.0001 0.0001 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 0.0000 0.0000 k = 0.0000-0.5000-0.9524 ( 4548 PWs) bands (ev): -40.6672 -40.6672 -40.6672 -40.6672 -40.6380 -40.6380 -40.6380 -40.6380 -40.3442 -40.3442 -40.3442 -40.3442 -16.6323 -16.6323 -16.6323 -16.6323 -16.5597 -16.5597 -16.5597 -16.5597 -16.3486 -16.3486 -16.3486 -16.3486 -14.3684 -14.3684 -14.3684 -14.3684 -14.2100 -14.2100 -14.2100 -14.2100 -14.0992 -14.0992 -14.0992 -14.0992 -13.9736 -13.9736 -13.9736 -13.9736 -13.5834 -13.5834 -13.5834 -13.5834 -13.5281 -13.5281 -13.5281 -13.5281 10.9137 10.9137 10.9137 10.9137 13.4728 13.4728 13.4728 13.4728 14.3829 14.3829 14.3829 14.3829 15.7873 15.7873 15.7873 15.7873 16.1584 16.1584 16.1584 16.1584 16.3117 16.3117 16.3117 16.3117 16.9268 16.9268 16.9268 16.9268 17.1394 17.1394 17.1394 17.1394 17.4364 17.4364 17.4364 17.4364 18.0306 18.0306 18.0306 18.0306 19.5079 19.5079 19.5079 19.5079 21.1713 21.1713 21.1713 21.1713 21.2585 21.2585 21.2585 21.2585 22.3324 22.3324 22.3324 22.3324 22.5323 22.5323 22.5323 22.5323 22.9353 22.9353 22.9353 22.9353 23.0308 23.0308 23.0308 23.0308 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 0.0000 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 0.0000 k = 0.2500 0.2500-0.0000 ( 4560 PWs) bands (ev): -40.7546 -40.7546 -40.6907 -40.6907 -40.6765 -40.6765 -40.6611 -40.6611 -40.3416 -40.3416 -40.3040 -40.3040 -16.6557 -16.6557 -16.6022 -16.6022 -16.5608 -16.5608 -16.4957 -16.4957 -16.1826 -16.1826 -16.0593 -16.0593 -14.3193 -14.3193 -14.2344 -14.2344 -14.2216 -14.2216 -14.1145 -14.1145 -14.0593 -14.0593 -14.0259 -14.0259 -13.9586 -13.9586 -13.9106 -13.9106 -13.6769 -13.6769 -13.4607 -13.4607 -13.4438 -13.4438 -13.3082 -13.3082 9.4821 9.4821 10.5369 10.5369 12.6143 12.6143 13.1595 13.1595 13.9183 13.9183 14.6632 14.6632 15.2114 15.2114 15.7242 15.7242 16.1614 16.1614 16.5190 16.5190 16.8537 16.8537 17.0600 17.0600 17.1258 17.1258 17.1881 17.1881 17.2191 17.2191 17.7142 17.7142 17.9206 17.9206 18.3944 18.3944 18.8973 18.8973 19.1256 19.1256 19.3623 19.3623 19.4331 19.4331 20.0258 20.0258 20.1186 20.1186 20.6402 20.6402 20.6629 20.6629 20.9783 20.9783 21.1940 21.1940 21.3673 21.3673 22.1258 22.1258 22.3066 22.3066 22.3757 22.3757 22.6860 22.6860 23.0960 23.0960 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 0.9684 0.9684 0.8524 0.8524 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 = 0.2500 0.2500 0.2381 ( 4563 PWs) bands (ev): -40.7440 -40.7440 -40.6841 -40.6841 -40.6735 -40.6735 -40.6575 -40.6575 -40.3418 -40.3418 -40.3089 -40.3089 -16.6459 -16.6459 -16.6053 -16.6053 -16.5661 -16.5661 -16.5132 -16.5132 -16.2072 -16.2072 -16.0876 -16.0876 -14.3334 -14.3334 -14.2816 -14.2816 -14.1787 -14.1787 -14.1451 -14.1451 -14.0751 -14.0751 -14.0179 -14.0179 -13.9827 -13.9827 -13.9192 -13.9192 -13.6518 -13.6518 -13.5061 -13.5061 -13.4304 -13.4304 -13.3401 -13.3401 9.6996 9.6996 10.6092 10.6092 12.7732 12.7732 13.1315 13.1315 14.1968 14.1968 14.7997 14.7997 15.2834 15.2834 15.7464 15.7464 16.4273 16.4273 16.4433 16.4433 16.8001 16.8001 16.9053 16.9053 16.9956 16.9956 17.0568 17.0568 17.2105 17.2105 17.4596 17.4596 17.5139 17.5139 18.1431 18.1431 18.4884 18.4884 18.5493 18.5493 19.3391 19.3391 19.6230 19.6230 19.9166 19.9166 20.3672 20.3672 20.5840 20.5840 20.9900 20.9900 21.2180 21.2180 21.4830 21.4830 21.6763 21.6763 22.2950 22.2950 22.3497 22.3497 22.6302 22.6302 22.7593 22.7593 22.9294 22.9294 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 0.9995 0.9995 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 = 0.2500 0.2500 0.4762 ( 4556 PWs) bands (ev): -40.7172 -40.7172 -40.6682 -40.6682 -40.6653 -40.6653 -40.6492 -40.6492 -40.3423 -40.3423 -40.3217 -40.3217 -16.6218 -16.6218 -16.6123 -16.6123 -16.5773 -16.5773 -16.5547 -16.5547 -16.2722 -16.2722 -16.1642 -16.1642 -14.3667 -14.3667 -14.3111 -14.3111 -14.2077 -14.2077 -14.1510 -14.1510 -14.1027 -14.1027 -14.0468 -14.0468 -13.9895 -13.9895 -13.9301 -13.9301 -13.6300 -13.6300 -13.5650 -13.5650 -13.4498 -13.4498 -13.4038 -13.4038 10.2720 10.2720 10.6975 10.6975 13.0946 13.0946 13.1421 13.1421 14.6510 14.6510 15.1165 15.1165 15.2234 15.2234 15.8842 15.8842 16.2324 16.2324 16.3234 16.3234 16.5946 16.5946 16.7443 16.7443 16.7725 16.7725 16.9620 16.9620 17.2997 17.2997 17.4776 17.4776 17.5549 17.5549 17.6953 17.6953 17.7211 17.7211 18.1868 18.1868 18.9302 18.9302 19.0140 19.0140 20.1631 20.1631 20.5527 20.5527 20.8942 20.8942 21.6677 21.6677 21.7334 21.7334 21.8041 21.8041 22.1693 22.1693 22.2937 22.2937 22.3465 22.3465 22.4392 22.4392 22.9602 22.9602 23.3634 23.3634 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 0.9999 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 = 0.2500 0.2500 0.7143 ( 4558 PWs) bands (ev): -40.6881 -40.6881 -40.6573 -40.6573 -40.6518 -40.6518 -40.6404 -40.6404 -40.3434 -40.3434 -40.3371 -40.3371 -16.6277 -16.6277 -16.6133 -16.6133 -16.5902 -16.5902 -16.5566 -16.5566 -16.3466 -16.3466 -16.2612 -16.2612 -14.4086 -14.4086 -14.2968 -14.2968 -14.2371 -14.2371 -14.1645 -14.1645 -14.1222 -14.1222 -14.0710 -14.0710 -13.9980 -13.9980 -13.9371 -13.9371 -13.6833 -13.6833 -13.5420 -13.5420 -13.5268 -13.5268 -13.4352 -13.4352 10.6653 10.6653 10.9510 10.9510 13.2728 13.2728 13.3063 13.3063 14.5936 14.5936 14.8089 14.8089 15.3078 15.3078 15.8704 15.8704 15.9051 15.9051 16.3303 16.3303 16.5225 16.5225 16.5773 16.5773 16.9696 16.9696 17.0705 17.0705 17.0924 17.0924 17.3012 17.3012 17.5389 17.5389 17.8039 17.8039 18.0057 18.0057 18.1135 18.1135 18.4394 18.4394 19.3708 19.3708 20.3365 20.3365 20.6294 20.6294 21.2422 21.2422 21.3909 21.3909 21.9280 21.9280 22.3698 22.3698 22.3965 22.3965 22.6271 22.6271 22.6626 22.6626 22.8725 22.8725 23.2087 23.2087 23.3528 23.3528 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 0.9854 0.9854 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 = 0.2500 0.2500-0.9524 ( 4562 PWs) bands (ev): -40.6758 -40.6758 -40.6539 -40.6539 -40.6448 -40.6448 -40.6363 -40.6363 -40.3445 -40.3445 -40.3441 -40.3441 -16.6409 -16.6409 -16.6156 -16.6156 -16.5988 -16.5988 -16.5281 -16.5281 -16.3817 -16.3817 -16.3148 -16.3148 -14.4283 -14.4283 -14.2814 -14.2814 -14.2355 -14.2355 -14.1623 -14.1623 -14.1406 -14.1406 -14.0753 -14.0753 -14.0129 -14.0129 -13.9534 -13.9534 -13.6692 -13.6692 -13.6115 -13.6115 -13.5021 -13.5021 -13.4544 -13.4544 10.6237 10.6237 11.2826 11.2826 13.3515 13.3515 13.5290 13.5290 13.9894 13.9894 14.9026 14.9026 15.3104 15.3104 15.7576 15.7576 15.7888 15.7888 16.2638 16.2638 16.5271 16.5271 16.6921 16.6921 16.9590 16.9590 16.9980 16.9980 17.1841 17.1841 17.3479 17.3479 17.5662 17.5662 17.7735 17.7735 17.9464 17.9464 18.1037 18.1037 18.5594 18.5594 19.9071 19.9071 20.5520 20.5520 20.6630 20.6630 21.0338 21.0338 21.3715 21.3715 22.3375 22.3375 22.4442 22.4442 22.5900 22.5900 22.7210 22.7210 22.8395 22.8395 22.9891 22.9891 23.1977 23.1977 23.4008 23.4008 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 0.8518 0.8518 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 = 0.2500-0.5000 0.0000 ( 4564 PWs) bands (ev): -40.7228 -40.7228 -40.7228 -40.7228 -40.6706 -40.6706 -40.6706 -40.6706 -40.3210 -40.3210 -40.3210 -40.3210 -16.6435 -16.6435 -16.6435 -16.6435 -16.5093 -16.5093 -16.5093 -16.5093 -16.1244 -16.1244 -16.1244 -16.1244 -14.2980 -14.2980 -14.2980 -14.2980 -14.1452 -14.1452 -14.1452 -14.1452 -14.0372 -14.0372 -14.0372 -14.0372 -13.9464 -13.9464 -13.9464 -13.9464 -13.5940 -13.5940 -13.5940 -13.5940 -13.3484 -13.3484 -13.3484 -13.3484 10.0600 10.0600 10.0600 10.0600 12.6669 12.6669 12.6669 12.6669 14.1072 14.1072 14.1072 14.1072 15.7256 15.7256 15.7256 15.7256 16.3758 16.3758 16.3758 16.3758 16.8504 16.8504 16.8504 16.8504 17.3665 17.3665 17.3665 17.3665 17.8342 17.8342 17.8342 17.8342 17.9907 17.9907 17.9907 17.9907 18.9596 18.9596 18.9596 18.9596 19.2053 19.2053 19.2053 19.2053 20.1229 20.1229 20.1229 20.1229 20.7669 20.7669 20.7669 20.7669 21.0726 21.0726 21.0726 21.0726 21.7917 21.7917 21.7917 21.7917 21.9529 21.9529 21.9529 21.9529 22.6677 22.6677 22.6677 22.6677 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 0.0028 0.0028 0.0028 0.0028 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 = 0.2500-0.5000 0.2381 ( 4574 PWs) bands (ev): -40.7143 -40.7143 -40.7143 -40.7143 -40.6670 -40.6670 -40.6670 -40.6670 -40.3238 -40.3238 -40.3238 -40.3238 -16.6386 -16.6386 -16.6380 -16.6380 -16.5239 -16.5239 -16.5221 -16.5221 -16.1552 -16.1552 -16.1456 -16.1456 -14.3251 -14.3251 -14.3075 -14.3075 -14.1501 -14.1501 -14.1436 -14.1436 -14.0467 -14.0467 -14.0381 -14.0381 -13.9788 -13.9788 -13.9457 -13.9457 -13.6079 -13.6079 -13.5834 -13.5834 -13.3802 -13.3802 -13.3597 -13.3597 10.2204 10.2204 10.2206 10.2206 12.7516 12.7516 12.7551 12.7551 14.2836 14.2836 14.2868 14.2868 15.8856 15.8856 15.8954 15.8954 16.2443 16.2443 16.2597 16.2597 16.7559 16.7559 16.7589 16.7589 17.2496 17.2496 17.2564 17.2564 17.5428 17.5428 17.5476 17.5476 17.8818 17.8818 17.8823 17.8823 18.5648 18.5648 18.5700 18.5700 19.1068 19.1068 19.1497 19.1497 20.0537 20.0537 20.0962 20.0962 20.9204 20.9204 20.9312 20.9312 21.5382 21.5382 21.5761 21.5761 21.9822 21.9822 22.0013 22.0013 22.1460 22.1460 22.1582 22.1582 22.7267 22.7267 22.7488 22.7488 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 = 0.2500-0.5000 0.4762 ( 4576 PWs) bands (ev): -40.6934 -40.6934 -40.6934 -40.6934 -40.6577 -40.6577 -40.6577 -40.6577 -40.3312 -40.3312 -40.3312 -40.3312 -16.6249 -16.6249 -16.6236 -16.6236 -16.5565 -16.5565 -16.5557 -16.5557 -16.2274 -16.2274 -16.2134 -16.2134 -14.3502 -14.3502 -14.3278 -14.3278 -14.1715 -14.1715 -14.1630 -14.1630 -14.0947 -14.0947 -14.0658 -14.0658 -13.9831 -13.9831 -13.9523 -13.9523 -13.6207 -13.6207 -13.5861 -13.5861 -13.4356 -13.4356 -13.4073 -13.4073 10.5940 10.5940 10.5944 10.5944 12.8808 12.8808 12.8823 12.8823 14.7326 14.7326 14.7577 14.7577 15.6186 15.6186 15.6443 15.6443 16.3854 16.3854 16.4173 16.4173 16.6794 16.6794 16.6808 16.6808 17.0306 17.0306 17.0475 17.0475 17.2115 17.2115 17.2133 17.2133 17.7355 17.7355 17.7359 17.7359 18.1088 18.1088 18.1165 18.1165 18.5575 18.5575 18.5832 18.5832 20.6131 20.6131 20.6208 20.6208 21.2022 21.2022 21.2167 21.2167 21.8320 21.8320 21.8777 21.8777 22.1258 22.1258 22.1336 22.1336 22.6927 22.6927 22.7200 22.7200 23.0166 23.0166 23.0207 23.0207 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 0.9956 0.9956 0.9922 0.9922 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 = 0.2500-0.5000 0.7143 ( 4568 PWs) bands (ev): -40.6725 -40.6725 -40.6725 -40.6725 -40.6467 -40.6467 -40.6467 -40.6467 -40.3401 -40.3401 -40.3401 -40.3401 -16.6182 -16.6182 -16.6118 -16.6118 -16.5793 -16.5793 -16.5754 -16.5754 -16.3107 -16.3107 -16.3000 -16.3000 -14.3456 -14.3456 -14.3383 -14.3383 -14.1964 -14.1964 -14.1838 -14.1838 -14.1326 -14.1326 -14.1058 -14.1058 -13.9824 -13.9824 -13.9817 -13.9817 -13.6052 -13.6052 -13.5913 -13.5913 -13.4932 -13.4932 -13.4685 -13.4685 10.9146 10.9146 10.9153 10.9153 13.0464 13.0464 13.0491 13.0491 14.6951 14.6951 14.7206 14.7206 15.5440 15.5440 15.5588 15.5588 16.3288 16.3288 16.3858 16.3858 16.6829 16.6829 16.7096 16.7096 16.8565 16.8565 16.8955 16.8955 17.2146 17.2146 17.2153 17.2153 17.6305 17.6305 17.6347 17.6347 17.8055 17.8055 17.8066 17.8066 18.6834 18.6834 18.6848 18.6848 21.0764 21.0764 21.0923 21.0923 21.5679 21.5679 21.5726 21.5726 22.0307 22.0307 22.0678 22.0678 22.4910 22.4910 22.5468 22.5468 22.6930 22.6930 22.7457 22.7457 23.1288 23.1288 23.1571 23.1571 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 0.0000 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 0.0000 k = 0.2500-0.5000-0.9524 ( 4576 PWs) bands (ev): -40.6645 -40.6645 -40.6645 -40.6645 -40.6411 -40.6411 -40.6411 -40.6411 -40.3444 -40.3444 -40.3444 -40.3444 -16.6232 -16.6232 -16.6232 -16.6232 -16.5683 -16.5683 -16.5683 -16.5683 -16.3487 -16.3487 -16.3487 -16.3487 -14.3395 -14.3395 -14.3395 -14.3395 -14.1952 -14.1952 -14.1952 -14.1952 -14.1312 -14.1312 -14.1312 -14.1312 -14.0006 -14.0006 -14.0006 -14.0006 -13.5789 -13.5789 -13.5789 -13.5789 -13.5189 -13.5189 -13.5189 -13.5189 11.0164 11.0164 11.0164 11.0164 13.2147 13.2147 13.2147 13.2147 14.4190 14.4190 14.4190 14.4190 15.5858 15.5858 15.5858 15.5858 16.4160 16.4160 16.4160 16.4160 16.7040 16.7040 16.7040 16.7040 16.9376 16.9376 16.9376 16.9376 17.1421 17.1421 17.1421 17.1421 17.3785 17.3785 17.3785 17.3785 17.7503 17.7503 17.7503 17.7503 19.0888 19.0888 19.0888 19.0888 21.3771 21.3771 21.3771 21.3771 21.5643 21.5643 21.5643 21.5643 22.3333 22.3333 22.3333 22.3333 22.5763 22.5763 22.5763 22.5763 22.9137 22.9137 22.9137 22.9137 23.0584 23.0584 23.0584 23.0584 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 0.0000 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 0.0000 k =-0.5000-0.5000 0.0000 ( 4548 PWs) bands (ev): -40.7109 -40.7109 -40.7109 -40.7109 -40.6834 -40.6834 -40.6834 -40.6834 -40.3198 -40.3198 -40.3198 -40.3198 -16.6624 -16.6624 -16.6624 -16.6624 -16.4739 -16.4739 -16.4739 -16.4739 -16.1397 -16.1397 -16.1397 -16.1397 -14.3247 -14.3247 -14.3247 -14.3247 -14.1001 -14.1001 -14.1001 -14.1001 -14.0374 -14.0374 -14.0374 -14.0374 -13.9241 -13.9241 -13.9241 -13.9241 -13.6692 -13.6692 -13.6692 -13.6692 -13.3154 -13.3154 -13.3154 -13.3154 10.2490 10.2490 10.2490 10.2490 12.2229 12.2229 12.2229 12.2229 14.1122 14.1122 14.1122 14.1122 15.8301 15.8301 15.8301 15.8301 16.5185 16.5185 16.5185 16.5185 17.0201 17.0201 17.0201 17.0201 17.6815 17.6815 17.6815 17.6815 17.7933 17.7933 17.7933 17.7933 18.2289 18.2289 18.2289 18.2289 18.6627 18.6627 18.6627 18.6627 18.7339 18.7339 18.7339 18.7339 20.4957 20.4957 20.4957 20.4957 20.8606 20.8606 20.8606 20.8606 20.8741 20.8741 20.8741 20.8741 21.5220 21.5220 21.5220 21.5220 21.5404 21.5404 21.5404 21.5404 22.6612 22.6612 22.6612 22.6612 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 =-0.5000-0.5000 0.2381 ( 4572 PWs) bands (ev): -40.7022 -40.7022 -40.7022 -40.7022 -40.6800 -40.6800 -40.6800 -40.6800 -40.3229 -40.3229 -40.3229 -40.3229 -16.6543 -16.6543 -16.6543 -16.6543 -16.4927 -16.4927 -16.4927 -16.4927 -16.1638 -16.1638 -16.1638 -16.1638 -14.3343 -14.3343 -14.3343 -14.3343 -14.1235 -14.1235 -14.1235 -14.1235 -14.0260 -14.0260 -14.0260 -14.0260 -13.9646 -13.9646 -13.9646 -13.9646 -13.6342 -13.6342 -13.6342 -13.6342 -13.3526 -13.3526 -13.3526 -13.3526 10.3897 10.3897 10.3897 10.3897 12.3815 12.3815 12.3815 12.3815 14.3038 14.3038 14.3038 14.3038 16.0695 16.0695 16.0695 16.0695 16.1277 16.1277 16.1277 16.1277 16.8313 16.8313 16.8313 16.8313 17.5306 17.5306 17.5306 17.5306 17.8386 17.8386 17.8386 17.8386 17.9402 17.9402 17.9402 17.9402 18.3814 18.3814 18.3814 18.3814 18.4666 18.4666 18.4666 18.4666 20.8529 20.8529 20.8529 20.8529 20.9519 20.9519 20.9519 20.9519 21.0855 21.0855 21.0855 21.0855 21.8674 21.8674 21.8674 21.8674 22.0712 22.0712 22.0712 22.0712 22.8197 22.8197 22.8197 22.8197 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 0.0000 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 0.0000 k =-0.5000-0.5000 0.4762 ( 4584 PWs) bands (ev): -40.6798 -40.6798 -40.6798 -40.6798 -40.6720 -40.6720 -40.6720 -40.6720 -40.3307 -40.3307 -40.3307 -40.3307 -16.6319 -16.6319 -16.6319 -16.6319 -16.5396 -16.5396 -16.5396 -16.5396 -16.2288 -16.2288 -16.2288 -16.2288 -14.3370 -14.3370 -14.3370 -14.3370 -14.1702 -14.1702 -14.1702 -14.1702 -14.0672 -14.0672 -14.0672 -14.0672 -13.9865 -13.9865 -13.9865 -13.9865 -13.5801 -13.5801 -13.5801 -13.5801 -13.4398 -13.4398 -13.4398 -13.4398 10.7192 10.7192 10.7192 10.7192 12.6917 12.6917 12.6917 12.6917 14.8443 14.8443 14.8443 14.8443 15.2252 15.2252 15.2252 15.2252 16.6896 16.6896 16.6896 16.6896 16.8488 16.8488 16.8488 16.8488 17.2292 17.2292 17.2292 17.2292 17.2931 17.2931 17.2931 17.2931 17.5869 17.5869 17.5869 17.5869 17.8803 17.8803 17.8803 17.8803 18.3059 18.3059 18.3059 18.3059 21.3974 21.3974 21.3974 21.3974 21.4147 21.4147 21.4147 21.4147 21.6986 21.6986 21.6986 21.6986 22.2175 22.2175 22.2175 22.2175 22.3227 22.3227 22.3227 22.3227 22.7363 22.7363 22.7363 22.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5000 0.7143 ( 4560 PWs) bands (ev): -40.6638 -40.6638 -40.6638 -40.6638 -40.6556 -40.6556 -40.6556 -40.6556 -40.3397 -40.3397 -40.3397 -40.3397 -16.6011 -16.6011 -16.6011 -16.6011 -16.5878 -16.5878 -16.5878 -16.5878 -16.3081 -16.3081 -16.3081 -16.3081 -14.3115 -14.3115 -14.3115 -14.3115 -14.2021 -14.2021 -14.2021 -14.2021 -14.1279 -14.1279 -14.1279 -14.1279 -14.0060 -14.0060 -14.0060 -14.0060 -13.5593 -13.5593 -13.5593 -13.5593 -13.5069 -13.5069 -13.5069 -13.5069 11.0250 11.0250 11.0250 11.0250 12.8922 12.8922 12.8922 12.8922 14.6562 14.6562 14.6562 14.6562 15.4138 15.4138 15.4138 15.4138 16.4617 16.4617 16.4617 16.4617 16.8821 16.8821 16.8821 16.8821 17.1341 17.1341 17.1341 17.1341 17.1716 17.1716 17.1716 17.1716 17.6106 17.6106 17.6106 17.6106 17.8711 17.8711 17.8711 17.8711 18.0359 18.0359 18.0359 18.0359 21.5309 21.5309 21.5309 21.5309 21.9778 21.9778 21.9778 21.9778 22.1798 22.1798 22.1798 22.1798 22.2227 22.2227 22.2227 22.2227 22.7184 22.7184 22.7184 22.7184 23.1344 23.1344 23.1344 23.1344 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 0.0000 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 0.0000 k =-0.5000-0.5000-0.9524 ( 4544 PWs) bands (ev): -40.6603 -40.6603 -40.6603 -40.6603 -40.6449 -40.6449 -40.6449 -40.6449 -40.3442 -40.3442 -40.3442 -40.3442 -16.6096 -16.6096 -16.6096 -16.6096 -16.5811 -16.5811 -16.5811 -16.5811 -16.3488 -16.3488 -16.3488 -16.3488 -14.2958 -14.2958 -14.2958 -14.2958 -14.1900 -14.1900 -14.1900 -14.1900 -14.1628 -14.1628 -14.1628 -14.1628 -14.0316 -14.0316 -14.0316 -14.0316 -13.5755 -13.5755 -13.5755 -13.5755 -13.5094 -13.5094 -13.5094 -13.5094 11.1407 11.1407 11.1407 11.1407 12.9438 12.9438 12.9438 12.9438 14.4697 14.4697 14.4697 14.4697 15.5811 15.5811 15.5811 15.5811 16.2924 16.2924 16.2924 16.2924 17.0960 17.0960 17.0960 17.0960 17.2178 17.2178 17.2178 17.2178 17.2671 17.2671 17.2671 17.2671 17.3191 17.3191 17.3191 17.3191 17.4982 17.4982 17.4982 17.4982 18.4349 18.4349 18.4349 18.4349 21.4859 21.4859 21.4859 21.4859 22.2890 22.2890 22.2890 22.2890 22.3242 22.3242 22.3242 22.3242 22.3307 22.3307 22.3307 22.3307 22.9400 22.9400 22.9400 22.9400 23.1637 23.1637 23.1637 23.1637 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 0.0000 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 0.0000 the Fermi energy is 20.6868 ev ! total energy = -862.92191135 Ry Harris-Foulkes estimate = -862.92191136 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -111.05108339 Ry hartree contribution = 117.12211295 Ry xc contribution = -129.13520108 Ry ewald contribution = -739.85754201 Ry smearing contrib. (-TS) = -0.00019783 Ry convergence has been achieved in 10 iterations Writing output data file B2Mo3.save init_run : 3.23s CPU 3.35s WALL ( 1 calls) electrons : 103.29s CPU 104.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.05s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 90.23s CPU 91.53s WALL ( 11 calls) sum_band : 12.14s CPU 12.29s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.88s CPU 0.91s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.20s WALL ( 690 calls) cegterg : 87.38s CPU 88.56s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.58s WALL ( 330 calls) addusdens : 0.37s CPU 0.38s WALL ( 11 calls) Called by *egterg: h_psi : 47.59s CPU 48.40s WALL ( 1371 calls) s_psi : 5.29s CPU 5.27s WALL ( 1371 calls) g_psi : 0.07s CPU 0.09s WALL ( 1011 calls) cdiaghg : 27.59s CPU 27.94s WALL ( 1311 calls) cegterg:over : 3.50s CPU 3.52s WALL ( 1011 calls) cegterg:upda : 2.73s CPU 2.65s WALL ( 1011 calls) cegterg:last : 0.99s CPU 1.05s WALL ( 330 calls) cdiaghg:chol : 1.67s CPU 1.70s WALL ( 1311 calls) cdiaghg:inve : 1.29s CPU 1.25s WALL ( 1311 calls) cdiaghg:para : 2.26s CPU 2.29s WALL ( 2622 calls) Called by h_psi: h_psi:vloc : 36.43s CPU 37.13s WALL ( 1371 calls) h_psi:vnl : 11.01s CPU 11.09s WALL ( 1371 calls) add_vuspsi : 5.89s CPU 5.92s WALL ( 1371 calls) General routines calbec : 6.95s CPU 7.11s WALL ( 1701 calls) fft : 0.09s CPU 0.09s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 40.41s CPU 41.35s WALL ( 486888 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 16.40s CPU 16.42s WALL ( 487311 calls) PWSCF : 1m50.76s CPU 1m53.76s WALL This run was terminated on: 13:21: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=