Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3: 9 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 35 10 1957 1023 150 Max 56 36 12 1962 1040 152 Sum 4021 2587 733 141125 74113 10859 bravais-lattice index = 14 lattice parameter (alat) = 13.7685 a.u. unit-cell volume = 1551.8479 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 13.768544 celldm(2)= 1.000000 celldm(3)= 0.686522 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.686522 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.456617 ) 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 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 Mo 14.00 95.94000 Mo( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3432610 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3432610 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2913235), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5826469), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2913235), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5826469), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2913235), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5826469), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2913235), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5826469), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 141125 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 74113 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 262, 196) NL pseudopotentials 1.09 Mb ( 131, 544) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1962) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 262, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 3.25 Mb ( 544, 2, 196) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 163.98772, renormalised to 164.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 56.6 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 = 5.18E-04, avg # of iterations = 2.6 total cpu time spent up to now is 37.1 secs total energy = -1464.02987888 Ry Harris-Foulkes estimate = -1464.70725811 Ry estimated scf accuracy < 0.88407023 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 4.5 total cpu time spent up to now is 60.8 secs total energy = -1461.98869284 Ry Harris-Foulkes estimate = -1466.87118302 Ry estimated scf accuracy < 28.79001414 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 5.1 total cpu time spent up to now is 84.2 secs total energy = -1464.47982872 Ry Harris-Foulkes estimate = -1464.57094093 Ry estimated scf accuracy < 0.50125155 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 96.3 secs total energy = -1464.52444713 Ry Harris-Foulkes estimate = -1464.53443005 Ry estimated scf accuracy < 0.02355604 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.8 total cpu time spent up to now is 115.6 secs total energy = -1464.52928677 Ry Harris-Foulkes estimate = -1464.53017263 Ry estimated scf accuracy < 0.00232198 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.8 total cpu time spent up to now is 130.2 secs total energy = -1464.52963397 Ry Harris-Foulkes estimate = -1464.52978954 Ry estimated scf accuracy < 0.00048341 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.4 secs total energy = -1464.52971432 Ry Harris-Foulkes estimate = -1464.52972607 Ry estimated scf accuracy < 0.00002848 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.2 total cpu time spent up to now is 158.7 secs total energy = -1464.52971822 Ry Harris-Foulkes estimate = -1464.52971899 Ry estimated scf accuracy < 0.00000239 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.5 total cpu time spent up to now is 175.1 secs total energy = -1464.52971873 Ry Harris-Foulkes estimate = -1464.52971875 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.4 total cpu time spent up to now is 190.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev): -42.6403 -42.6403 -42.6320 -42.6320 -42.4940 -42.4940 -42.4624 -42.4624 -42.4624 -42.4624 -42.4417 -42.4417 -42.4328 -42.4328 -42.4328 -42.4328 -42.3342 -42.3342 -42.3341 -42.3341 -18.7714 -18.7714 -18.7700 -18.7700 -18.3384 -18.3384 -18.3363 -18.3363 -18.3242 -18.3242 -18.3020 -18.3020 -18.2819 -18.2819 -18.2646 -18.2646 -18.2531 -18.2531 -18.0941 -18.0941 -16.4665 -16.4665 -16.4612 -16.4612 -16.0721 -16.0721 -16.0569 -16.0569 -15.9674 -15.9674 -15.8953 -15.8953 -15.8676 -15.8676 -15.8551 -15.8551 -15.8447 -15.8447 -15.8409 -15.8409 -15.8050 -15.8050 -15.7943 -15.7943 -15.7302 -15.7302 -15.6960 -15.6960 -15.6626 -15.6626 -15.6174 -15.6174 -15.6062 -15.6062 -15.5997 -15.5997 -15.2417 -15.2417 -15.2412 -15.2412 7.0489 7.0489 9.0011 9.0011 9.0221 9.0221 10.2014 10.2014 10.2032 10.2032 10.7584 10.7584 11.9865 11.9865 12.4686 12.4686 12.7223 12.7223 12.7645 12.7645 12.9757 12.9757 13.0234 13.0234 13.5578 13.5578 13.8589 13.8589 13.8879 13.8879 14.4154 14.4154 14.5738 14.5738 14.5776 14.5776 14.9192 14.9192 14.9540 14.9540 15.0119 15.0119 15.1768 15.1768 15.4701 15.4701 15.4805 15.4805 15.5225 15.5225 15.5439 15.5439 15.5463 15.5463 15.6797 15.6797 15.7216 15.7216 15.7494 15.7494 16.2449 16.2449 16.6414 16.6414 16.6903 16.6903 16.8349 16.8349 17.3243 17.3243 17.3996 17.3996 17.7770 17.7770 18.0205 18.0205 18.0361 18.0361 18.1282 18.1282 18.2778 18.2778 18.8948 18.8948 19.0239 19.0239 19.1985 19.1985 19.2290 19.2290 19.3593 19.3593 19.4030 19.4030 19.5225 19.5225 19.5257 19.5257 20.4638 20.4638 20.5103 20.5105 20.5286 20.5286 20.5695 20.5695 20.5955 20.5955 20.7127 20.7127 20.7343 20.7343 20.7775 20.7775 20.7926 20.8256 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2913 ( 9267 PWs) bands (ev): -42.6136 -42.6136 -42.6044 -42.6044 -42.4880 -42.4880 -42.4597 -42.4597 -42.4597 -42.4597 -42.4488 -42.4488 -42.4355 -42.4355 -42.4355 -42.4355 -42.3634 -42.3634 -42.3620 -42.3620 -18.6864 -18.6864 -18.6853 -18.6853 -18.3347 -18.3347 -18.3312 -18.3312 -18.3155 -18.3155 -18.3069 -18.3069 -18.2890 -18.2890 -18.2721 -18.2721 -18.2708 -18.2708 -18.1167 -18.1167 -16.4062 -16.4062 -16.3981 -16.3981 -16.0527 -16.0527 -16.0286 -16.0286 -15.9583 -15.9583 -15.9012 -15.9012 -15.8813 -15.8813 -15.8796 -15.8796 -15.8383 -15.8383 -15.8263 -15.8263 -15.8187 -15.8187 -15.7654 -15.7654 -15.7309 -15.7309 -15.7052 -15.7052 -15.6636 -15.6636 -15.6358 -15.6358 -15.6348 -15.6348 -15.5987 -15.5987 -15.4002 -15.4002 -15.3969 -15.3969 7.3005 7.3005 9.1396 9.1396 9.1613 9.1613 10.0899 10.0899 10.1821 10.1821 10.1868 10.1868 12.3383 12.3383 12.6294 12.6294 12.6843 12.6843 13.0930 13.0930 13.1057 13.1057 13.1616 13.1616 13.9276 13.9276 14.0393 14.0393 14.0546 14.0546 14.6151 14.6151 14.6222 14.6222 14.7165 14.7165 14.8649 14.8649 14.9355 14.9355 14.9705 14.9705 15.2191 15.2191 15.2231 15.2231 15.2843 15.2843 15.2945 15.2945 15.2988 15.2988 15.3937 15.3937 15.4776 15.4776 15.7989 15.7989 15.8201 15.8201 16.3492 16.3492 16.8299 16.8299 16.8833 16.8833 16.9417 16.9417 17.2672 17.2672 17.2821 17.2821 17.3477 17.3477 18.0922 18.0922 18.1219 18.1219 18.1829 18.1829 18.7421 18.7421 18.7641 18.7641 18.7662 18.7662 18.8410 18.8410 18.9147 18.9147 19.2899 19.2899 19.3413 19.3413 19.5962 19.5962 19.6153 19.6153 19.9507 19.9507 20.1404 20.1404 20.1912 20.1912 20.2979 20.2979 20.4360 20.4360 20.4793 20.4793 20.7186 20.7186 20.7716 20.7716 20.8593 20.8593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5826 ( 9280 PWs) bands (ev): -42.5432 -42.5432 -42.5312 -42.5312 -42.4740 -42.4740 -42.4698 -42.4698 -42.4521 -42.4521 -42.4521 -42.4521 -42.4432 -42.4432 -42.4432 -42.4432 -42.4392 -42.4392 -42.4281 -42.4281 -18.5047 -18.5047 -18.5006 -18.5006 -18.3698 -18.3698 -18.3463 -18.3463 -18.3234 -18.3234 -18.3133 -18.3133 -18.3058 -18.3058 -18.2915 -18.2915 -18.2571 -18.2571 -18.1811 -18.1811 -16.2045 -16.2045 -16.1870 -16.1870 -16.0012 -16.0012 -15.9706 -15.9706 -15.9703 -15.9703 -15.9191 -15.9191 -15.9056 -15.9056 -15.8867 -15.8867 -15.8770 -15.8770 -15.8670 -15.8670 -15.8067 -15.8067 -15.7701 -15.7701 -15.7584 -15.7584 -15.7372 -15.7372 -15.7218 -15.7218 -15.6816 -15.6816 -15.6665 -15.6665 -15.6648 -15.6648 -15.6389 -15.6389 -15.6141 -15.6141 7.9976 7.9976 8.9962 8.9962 9.5123 9.5123 9.5336 9.5336 9.9542 9.9542 9.9687 9.9687 12.7573 12.7573 12.8204 12.8204 13.1290 13.1290 13.1908 13.1908 13.2273 13.2273 13.9886 13.9886 14.0897 14.0897 14.3608 14.3608 14.3686 14.3686 14.4557 14.4557 14.4731 14.4731 14.4824 14.4824 15.0110 15.0110 15.0113 15.0113 15.0201 15.0201 15.1218 15.1218 15.1305 15.1305 15.1375 15.1375 15.1790 15.1790 15.2379 15.2379 15.4613 15.4613 15.5098 15.5098 15.6620 15.6620 15.9181 15.9181 16.4586 16.4586 16.9996 16.9996 17.0546 17.0546 17.1044 17.1044 17.1392 17.1392 17.1821 17.1821 17.2015 17.2015 17.9198 17.9198 18.2464 18.2464 18.2759 18.2759 18.4837 18.4837 18.5576 18.5576 18.6534 18.6534 18.6916 18.6916 18.9443 18.9443 18.9942 18.9942 19.1450 19.1450 19.3666 19.3666 19.4644 19.4644 19.4976 19.4976 19.7004 19.7004 19.7076 19.7076 19.7363 19.7363 20.3910 20.3910 20.4180 20.4180 20.6329 20.6329 20.8743 20.8743 20.9250 20.9250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3981 0.3981 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 9285 PWs) bands (ev): -42.6389 -42.6389 -42.6329 -42.6329 -42.4978 -42.4978 -42.4627 -42.4627 -42.4604 -42.4604 -42.4418 -42.4418 -42.4329 -42.4329 -42.4321 -42.4321 -42.3343 -42.3343 -42.3341 -42.3341 -18.7714 -18.7714 -18.7701 -18.7701 -18.3480 -18.3480 -18.3382 -18.3382 -18.3259 -18.3259 -18.3241 -18.3241 -18.2717 -18.2717 -18.2497 -18.2497 -18.2249 -18.2249 -18.1124 -18.1124 -16.4655 -16.4655 -16.4617 -16.4617 -16.0903 -16.0903 -16.0664 -16.0664 -15.9512 -15.9512 -15.8886 -15.8886 -15.8730 -15.8730 -15.8507 -15.8507 -15.8359 -15.8359 -15.8319 -15.8319 -15.8003 -15.8003 -15.7872 -15.7872 -15.7211 -15.7211 -15.6998 -15.6998 -15.6630 -15.6630 -15.6401 -15.6401 -15.6245 -15.6245 -15.5881 -15.5881 -15.2432 -15.2432 -15.2412 -15.2412 7.2888 7.2888 8.7160 8.7160 8.9034 8.9034 9.9592 9.9592 10.2223 10.2223 10.8376 10.8376 12.1098 12.1098 12.5690 12.5690 12.6062 12.6062 12.8733 12.8733 13.1545 13.1545 13.2959 13.2959 13.4618 13.4618 13.6955 13.6955 13.8890 13.8890 14.3501 14.3501 14.4315 14.4315 14.6458 14.6458 14.8667 14.8667 14.9289 14.9289 15.1951 15.1951 15.3897 15.3897 15.3928 15.3928 15.4409 15.4409 15.6314 15.6314 15.6414 15.6414 15.6679 15.6679 15.6969 15.6969 15.7616 15.7616 15.8928 15.8928 16.2557 16.2557 16.4086 16.4086 16.5391 16.5391 16.9566 16.9566 17.2618 17.2618 17.4502 17.4502 17.6152 17.6152 17.8751 17.8751 17.9908 17.9908 18.0925 18.0925 18.4331 18.4331 18.7865 18.7865 18.8693 18.8693 18.8829 18.8829 18.9879 18.9879 19.2598 19.2598 19.3633 19.3633 19.6997 19.6997 19.7181 19.7181 20.2215 20.2215 20.4542 20.4542 20.5279 20.5279 20.6208 20.6208 20.6595 20.6595 20.6849 20.6849 20.7599 20.7599 20.7763 20.7763 20.7995 20.7995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9646 0.9646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2913 ( 9278 PWs) bands (ev): -42.6117 -42.6117 -42.6052 -42.6052 -42.4918 -42.4918 -42.4600 -42.4600 -42.4575 -42.4575 -42.4482 -42.4482 -42.4360 -42.4360 -42.4349 -42.4349 -42.3633 -42.3633 -42.3624 -42.3624 -18.6863 -18.6863 -18.6855 -18.6855 -18.3445 -18.3445 -18.3350 -18.3350 -18.3308 -18.3308 -18.3089 -18.3089 -18.2797 -18.2797 -18.2646 -18.2646 -18.2395 -18.2395 -18.1336 -18.1336 -16.4046 -16.4046 -16.3988 -16.3988 -16.0703 -16.0703 -16.0365 -16.0365 -15.9418 -15.9418 -15.8965 -15.8965 -15.8820 -15.8820 -15.8709 -15.8709 -15.8318 -15.8318 -15.8261 -15.8261 -15.8124 -15.8124 -15.7739 -15.7739 -15.7205 -15.7205 -15.7086 -15.7086 -15.6608 -15.6608 -15.6579 -15.6579 -15.6241 -15.6241 -15.6067 -15.6067 -15.4013 -15.4013 -15.3961 -15.3961 7.5317 7.5317 8.8810 8.8810 9.0303 9.0303 9.9747 9.9747 10.1299 10.1299 10.3038 10.3038 12.3642 12.3642 12.5528 12.5528 12.6467 12.6467 12.9004 12.9004 13.3563 13.3563 13.5673 13.5673 13.6456 13.6456 13.9060 13.9060 14.1042 14.1042 14.4787 14.4787 14.5647 14.5647 14.7943 14.7943 14.8460 14.8460 14.9785 14.9785 15.0566 15.0566 15.2692 15.2692 15.2811 15.2811 15.4750 15.4750 15.5035 15.5035 15.5266 15.5266 15.5376 15.5376 15.6714 15.6714 15.9259 15.9259 16.0932 16.0932 16.2705 16.2705 16.4949 16.4949 16.7148 16.7148 16.8042 16.8042 17.2070 17.2070 17.4006 17.4006 17.6037 17.6037 17.6544 17.6544 17.8899 17.8899 18.0724 18.0724 18.5472 18.5472 18.6431 18.6431 18.6980 18.6980 18.7392 18.7392 18.9382 18.9382 19.1465 19.1465 19.2421 19.2421 19.4367 19.4367 19.6088 19.6088 19.7327 19.7327 20.2199 20.2199 20.2743 20.2743 20.3809 20.3809 20.5386 20.5386 20.6514 20.6514 20.6948 20.6948 20.7571 20.7571 20.9833 20.9833 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5826 ( 9263 PWs) bands (ev): -42.5408 -42.5408 -42.5323 -42.5323 -42.4750 -42.4750 -42.4706 -42.4706 -42.4549 -42.4549 -42.4490 -42.4490 -42.4488 -42.4488 -42.4421 -42.4421 -42.4359 -42.4359 -42.4263 -42.4263 -18.5047 -18.5047 -18.5008 -18.5008 -18.3758 -18.3758 -18.3566 -18.3566 -18.3159 -18.3159 -18.3067 -18.3067 -18.2980 -18.2980 -18.2782 -18.2782 -18.2626 -18.2626 -18.1939 -18.1939 -16.2006 -16.2006 -16.1879 -16.1879 -16.0173 -16.0173 -15.9698 -15.9698 -15.9551 -15.9551 -15.9307 -15.9307 -15.8969 -15.8969 -15.8804 -15.8804 -15.8698 -15.8698 -15.8573 -15.8573 -15.8134 -15.8134 -15.7908 -15.7908 -15.7821 -15.7821 -15.7452 -15.7452 -15.7102 -15.7102 -15.6713 -15.6713 -15.6641 -15.6641 -15.6573 -15.6573 -15.6322 -15.6322 -15.6168 -15.6168 8.2022 8.2022 9.1053 9.1053 9.3229 9.3229 9.4791 9.4791 9.8224 9.8224 9.8756 9.8756 12.6126 12.6126 12.6505 12.6505 12.8269 12.8269 13.0635 13.0635 13.8337 13.8337 13.8420 13.8420 13.9725 13.9725 14.2240 14.2240 14.3125 14.3125 14.4993 14.4993 14.5653 14.5653 14.7057 14.7057 14.8710 14.8710 15.0099 15.0099 15.1382 15.1382 15.2012 15.2012 15.2541 15.2541 15.3703 15.3703 15.4111 15.4111 15.6064 15.6064 15.7030 15.7030 15.7798 15.7798 15.9708 15.9708 16.0343 16.0343 16.5313 16.5313 16.7953 16.7953 16.9097 16.9097 17.0223 17.0223 17.1937 17.1937 17.3217 17.3217 17.3363 17.3363 17.5676 17.5676 17.8270 17.8270 17.9570 17.9570 18.1903 18.1903 18.2284 18.2284 18.4457 18.4457 18.5607 18.5607 18.5847 18.5847 18.6700 18.6700 19.0068 19.0068 19.1928 19.1928 19.2807 19.2807 19.6183 19.6183 19.7245 19.7245 19.9202 19.9202 20.1468 20.1468 20.2036 20.2036 20.5011 20.5011 20.6214 20.6214 20.8514 20.8514 20.9013 20.9013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9148 0.9148 0.0023 0.0023 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9286 PWs) bands (ev): -42.6365 -42.6365 -42.6344 -42.6344 -42.5012 -42.5012 -42.4627 -42.4627 -42.4587 -42.4587 -42.4417 -42.4417 -42.4327 -42.4327 -42.4313 -42.4313 -42.3343 -42.3343 -42.3343 -42.3343 -18.7713 -18.7713 -18.7704 -18.7704 -18.3563 -18.3563 -18.3388 -18.3388 -18.3351 -18.3351 -18.3271 -18.3271 -18.2687 -18.2687 -18.2437 -18.2437 -18.1719 -18.1719 -18.1530 -18.1530 -16.4640 -16.4640 -16.4626 -16.4626 -16.1036 -16.1036 -16.0751 -16.0751 -15.9431 -15.9431 -15.8829 -15.8829 -15.8754 -15.8754 -15.8506 -15.8506 -15.8230 -15.8230 -15.8214 -15.8214 -15.7985 -15.7985 -15.7688 -15.7688 -15.7059 -15.7059 -15.7027 -15.7027 -15.6735 -15.6735 -15.6649 -15.6649 -15.6405 -15.6405 -15.5818 -15.5818 -15.2445 -15.2445 -15.2411 -15.2411 7.7589 7.7589 8.1818 8.1818 8.8100 8.8100 9.7530 9.7530 10.2077 10.2077 10.9572 10.9572 12.1553 12.1553 12.7664 12.7664 12.9376 12.9376 12.9666 12.9666 12.9788 12.9788 13.0662 13.0662 13.5403 13.5403 13.6824 13.6824 13.9062 13.9062 14.4125 14.4125 14.5268 14.5268 14.6485 14.6485 14.7512 14.7512 14.9743 14.9743 15.2614 15.2614 15.3012 15.3012 15.3559 15.3559 15.4414 15.4414 15.4794 15.4794 15.6314 15.6314 15.7332 15.7332 15.7387 15.7387 15.8132 15.8132 16.0832 16.0832 16.3567 16.3567 16.4580 16.4580 16.6119 16.6119 17.0201 17.0201 17.1990 17.1990 17.4419 17.4419 17.5429 17.5429 17.6443 17.6443 18.0504 18.0504 18.1657 18.1657 18.4375 18.4375 18.5511 18.5511 18.6167 18.6167 18.7612 18.7612 18.9928 18.9928 19.0747 19.0747 19.4862 19.4862 19.6363 19.6363 19.8396 19.8396 20.0745 20.0745 20.4508 20.4508 20.5489 20.5489 20.5720 20.5720 20.6002 20.6002 20.6605 20.6605 20.6663 20.6663 20.9102 20.9102 20.9669 20.9669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9515 0.9515 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2913 ( 9250 PWs) bands (ev): -42.6090 -42.6090 -42.6067 -42.6067 -42.4952 -42.4952 -42.4600 -42.4600 -42.4555 -42.4555 -42.4476 -42.4476 -42.4365 -42.4365 -42.4340 -42.4340 -42.3630 -42.3630 -42.3624 -42.3624 -18.6861 -18.6861 -18.6856 -18.6856 -18.3524 -18.3524 -18.3432 -18.3432 -18.3318 -18.3318 -18.3113 -18.3113 -18.2767 -18.2767 -18.2591 -18.2591 -18.1917 -18.1917 -18.1700 -18.1700 -16.4024 -16.4024 -16.3999 -16.3999 -16.0832 -16.0832 -16.0439 -16.0439 -15.9349 -15.9349 -15.8852 -15.8852 -15.8793 -15.8793 -15.8722 -15.8722 -15.8274 -15.8274 -15.8217 -15.8217 -15.7955 -15.7955 -15.7816 -15.7816 -15.7246 -15.7246 -15.6930 -15.6930 -15.6859 -15.6859 -15.6542 -15.6542 -15.6367 -15.6367 -15.6022 -15.6022 -15.4025 -15.4025 -15.3952 -15.3952 7.9852 7.9852 8.3784 8.3784 8.9334 8.9334 9.7915 9.7915 10.1064 10.1064 10.4770 10.4770 12.2610 12.2610 12.5747 12.5747 12.9148 12.9148 12.9675 12.9675 13.1510 13.1510 13.2687 13.2687 13.9165 13.9165 13.9492 13.9492 14.0437 14.0437 14.5237 14.5237 14.5337 14.5337 14.6746 14.6746 14.9543 14.9543 14.9556 14.9556 15.0139 15.0139 15.4790 15.4790 15.5079 15.5079 15.5614 15.5614 15.5696 15.5696 15.6482 15.6482 15.7015 15.7015 16.0000 16.0000 16.0704 16.0704 16.2321 16.2321 16.2544 16.2544 16.4572 16.4572 16.4939 16.4939 16.7522 16.7522 16.9310 16.9310 17.4268 17.4268 17.5318 17.5318 17.6494 17.6494 17.8855 17.8855 18.0722 18.0722 18.1577 18.1577 18.5093 18.5093 18.5305 18.5305 18.5395 18.5395 18.9070 18.9070 19.1082 19.1082 19.1445 19.1445 19.2254 19.2254 19.5424 19.5424 19.6379 19.6379 20.3378 20.3378 20.4133 20.4133 20.4701 20.4701 20.5714 20.5714 20.5764 20.5764 20.5872 20.5872 20.7281 20.7281 20.8785 20.8785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0914 0.0914 0.0208 0.0208 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5826 ( 9258 PWs) bands (ev): -42.5372 -42.5372 -42.5345 -42.5345 -42.4795 -42.4795 -42.4648 -42.4648 -42.4574 -42.4574 -42.4561 -42.4561 -42.4467 -42.4467 -42.4412 -42.4412 -42.4331 -42.4331 -42.4251 -42.4251 -18.5044 -18.5044 -18.5013 -18.5013 -18.3797 -18.3797 -18.3643 -18.3643 -18.3098 -18.3098 -18.3009 -18.3009 -18.2952 -18.2952 -18.2695 -18.2695 -18.2521 -18.2521 -18.2156 -18.2156 -16.1960 -16.1960 -16.1895 -16.1895 -16.0268 -16.0268 -15.9691 -15.9691 -15.9617 -15.9617 -15.9153 -15.9153 -15.8903 -15.8903 -15.8869 -15.8869 -15.8469 -15.8469 -15.8399 -15.8399 -15.8295 -15.8295 -15.8173 -15.8173 -15.7937 -15.7937 -15.7705 -15.7705 -15.6961 -15.6961 -15.6646 -15.6646 -15.6529 -15.6529 -15.6484 -15.6484 -15.6360 -15.6360 -15.6182 -15.6182 8.6159 8.6159 8.8940 8.8940 9.2190 9.2190 9.5245 9.5245 9.6924 9.6924 9.7036 9.7036 12.4754 12.4754 12.5024 12.5024 12.8971 12.8971 13.1247 13.1247 13.4411 13.4411 13.5700 13.5700 14.2717 14.2717 14.3175 14.3175 14.3554 14.3554 14.4286 14.4286 14.5161 14.5161 14.7380 14.7380 14.9728 14.9728 15.0362 15.0362 15.3608 15.3608 15.4104 15.4104 15.5221 15.5221 15.6379 15.6379 15.7166 15.7166 16.0262 16.0262 16.0425 16.0425 16.1715 16.1715 16.2291 16.2291 16.2816 16.2816 16.2861 16.2861 16.3711 16.3711 16.8796 16.8796 16.9053 16.9053 17.0214 17.0214 17.2189 17.2189 17.3355 17.3355 17.4140 17.4140 17.5064 17.5064 17.8493 17.8493 17.8815 17.8815 17.9758 17.9758 18.0162 18.0162 18.5210 18.5210 18.5310 18.5310 18.5877 18.5877 18.6054 18.6054 18.9338 18.9338 19.1083 19.1083 19.5409 19.5409 19.6760 19.6760 20.0148 20.0148 20.3139 20.3139 20.3661 20.3661 20.5821 20.5821 20.6086 20.6086 20.6626 20.6626 20.7603 20.7603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0407 0.0407 0.0199 0.0199 0.0003 0.0003 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9255 PWs) bands (ev): -42.6367 -42.6367 -42.6341 -42.6341 -42.5013 -42.5013 -42.4616 -42.4616 -42.4596 -42.4596 -42.4417 -42.4417 -42.4322 -42.4322 -42.4315 -42.4315 -42.3341 -42.3341 -42.3341 -42.3341 -18.7711 -18.7711 -18.7704 -18.7704 -18.3538 -18.3538 -18.3490 -18.3490 -18.3272 -18.3272 -18.3187 -18.3187 -18.2920 -18.2920 -18.2093 -18.2093 -18.1994 -18.1994 -18.1449 -18.1449 -16.4641 -16.4641 -16.4624 -16.4624 -16.0992 -16.0992 -16.0816 -16.0816 -15.9358 -15.9358 -15.8857 -15.8857 -15.8775 -15.8775 -15.8509 -15.8509 -15.8380 -15.8380 -15.8029 -15.8029 -15.7907 -15.7907 -15.7811 -15.7811 -15.7080 -15.7080 -15.7013 -15.7013 -15.6713 -15.6713 -15.6629 -15.6629 -15.6426 -15.6426 -15.5818 -15.5818 -15.2441 -15.2441 -15.2414 -15.2414 7.7025 7.7025 8.3252 8.3252 8.7457 8.7457 9.6241 9.6241 10.4083 10.4083 10.7891 10.7891 12.3785 12.3785 12.5653 12.5653 12.7482 12.7482 13.0990 13.0990 13.1117 13.1117 13.4076 13.4076 13.4850 13.4850 13.6821 13.6821 13.8849 13.8849 13.9540 13.9540 14.3544 14.3544 14.5805 14.5805 14.9218 14.9218 14.9723 14.9723 15.3055 15.3055 15.3192 15.3192 15.4274 15.4274 15.4750 15.4750 15.5133 15.5133 15.6968 15.6968 15.7329 15.7329 15.7990 15.7990 15.8905 15.8905 15.9870 15.9870 16.3310 16.3310 16.3810 16.3810 16.6614 16.6614 17.0162 17.0162 17.2324 17.2324 17.4369 17.4369 17.5200 17.5200 17.6273 17.6273 17.9761 17.9761 18.0613 18.0613 18.3815 18.3815 18.5798 18.5798 18.6670 18.6670 18.9323 18.9323 19.1302 19.1302 19.3673 19.3673 19.4564 19.4564 19.5662 19.5662 19.8301 19.8301 20.1070 20.1070 20.3166 20.3166 20.4622 20.4622 20.5270 20.5270 20.5771 20.5771 20.6063 20.6063 20.6233 20.6233 20.7947 20.7947 20.9562 20.9562 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2913 ( 9264 PWs) bands (ev): -42.6092 -42.6092 -42.6065 -42.6065 -42.4953 -42.4953 -42.4590 -42.4590 -42.4567 -42.4567 -42.4476 -42.4476 -42.4358 -42.4358 -42.4347 -42.4347 -42.3630 -42.3630 -42.3626 -42.3626 -18.6861 -18.6861 -18.6856 -18.6856 -18.3508 -18.3508 -18.3478 -18.3478 -18.3218 -18.3218 -18.3113 -18.3113 -18.2991 -18.2991 -18.2268 -18.2268 -18.2153 -18.2153 -18.1636 -18.1636 -16.4025 -16.4025 -16.3998 -16.3998 -16.0805 -16.0805 -16.0492 -16.0492 -15.9253 -15.9253 -15.8919 -15.8919 -15.8799 -15.8799 -15.8690 -15.8690 -15.8427 -15.8427 -15.8082 -15.8082 -15.7972 -15.7972 -15.7791 -15.7791 -15.7283 -15.7283 -15.6927 -15.6927 -15.6845 -15.6845 -15.6536 -15.6536 -15.6372 -15.6372 -15.6024 -15.6024 -15.4019 -15.4019 -15.3957 -15.3957 7.9292 7.9292 8.5192 8.5192 8.8770 8.8770 9.6653 9.6653 10.2724 10.2724 10.3856 10.3856 12.3336 12.3336 12.6733 12.6733 12.7586 12.7586 12.8142 12.8142 13.4232 13.4232 13.4633 13.4633 13.7311 13.7311 13.8606 13.8606 13.9595 13.9595 14.3662 14.3662 14.6826 14.6826 14.7056 14.7056 14.7593 14.7593 14.9084 14.9084 15.2588 15.2588 15.3910 15.3910 15.5293 15.5293 15.5937 15.5937 15.6344 15.6344 15.6570 15.6570 15.9469 15.9469 15.9785 15.9785 16.0144 16.0144 16.1843 16.1843 16.2442 16.2442 16.2772 16.2772 16.3647 16.3647 16.7339 16.7339 17.0932 17.0932 17.4085 17.4085 17.4954 17.4954 17.8281 17.8281 17.8644 17.8644 17.9894 17.9894 18.2693 18.2693 18.4149 18.4149 18.5264 18.5264 18.6158 18.6158 19.0232 19.0232 19.0949 19.0949 19.1950 19.1950 19.2859 19.2859 19.4493 19.4493 19.6333 19.6333 20.2074 20.2074 20.3057 20.3057 20.4709 20.4709 20.5171 20.5171 20.5772 20.5772 20.6595 20.6595 20.6905 20.6905 20.9292 20.9292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5826 ( 9255 PWs) bands (ev): -42.5375 -42.5375 -42.5341 -42.5341 -42.4798 -42.4798 -42.4652 -42.4652 -42.4568 -42.4568 -42.4549 -42.4549 -42.4462 -42.4462 -42.4442 -42.4442 -42.4307 -42.4307 -42.4259 -42.4259 -18.5040 -18.5040 -18.5018 -18.5018 -18.3774 -18.3774 -18.3669 -18.3669 -18.3119 -18.3119 -18.3070 -18.3070 -18.2776 -18.2776 -18.2693 -18.2693 -18.2631 -18.2631 -18.2137 -18.2137 -16.1965 -16.1965 -16.1889 -16.1889 -16.0265 -16.0265 -15.9768 -15.9768 -15.9518 -15.9518 -15.9227 -15.9227 -15.8815 -15.8815 -15.8779 -15.8779 -15.8594 -15.8594 -15.8467 -15.8467 -15.8275 -15.8275 -15.8115 -15.8115 -15.7948 -15.7948 -15.7718 -15.7718 -15.6964 -15.6964 -15.6622 -15.6622 -15.6558 -15.6558 -15.6433 -15.6433 -15.6372 -15.6372 -15.6202 -15.6202 8.5537 8.5537 9.0479 9.0479 9.1853 9.1853 9.4783 9.4783 9.6270 9.6270 9.7470 9.7470 12.4624 12.4624 12.6745 12.6745 12.9043 12.9043 12.9976 12.9976 13.2273 13.2273 13.7078 13.7078 14.0254 14.0254 14.3413 14.3413 14.4360 14.4360 14.6272 14.6272 14.7289 14.7289 14.7759 14.7759 14.8901 14.8901 15.0216 15.0216 15.2765 15.2765 15.4723 15.4723 15.5752 15.5752 15.5815 15.5815 15.7911 15.7911 15.8242 15.8242 15.9312 15.9312 16.0417 16.0417 16.2116 16.2116 16.3098 16.3098 16.3893 16.3893 16.4620 16.4620 16.6640 16.6640 16.7346 16.7346 17.1334 17.1334 17.1909 17.1909 17.4065 17.4065 17.4878 17.4878 17.7571 17.7571 17.8583 17.8583 18.0279 18.0279 18.1266 18.1266 18.2714 18.2714 18.2983 18.2983 18.4456 18.4456 18.5379 18.5379 18.7373 18.7373 18.7750 18.7750 19.0608 19.0608 19.1266 19.1266 19.8538 19.8538 19.9426 19.9426 20.1292 20.1292 20.2850 20.2850 20.5490 20.5490 20.6322 20.6322 20.8593 20.8593 20.9457 20.9457 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9158 0.9158 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.4780 ev ! total energy = -1464.52971875 Ry Harris-Foulkes estimate = -1464.52971875 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.43423245 Ry hartree contribution = 233.36453112 Ry xc contribution = -233.24957499 Ry ewald contribution = -1187.20999020 Ry smearing contrib. (-TS) = -0.00045223 Ry convergence has been achieved in 10 iterations Writing output data file Si3Mo5.save init_run : 5.58s CPU 5.73s WALL ( 1 calls) electrons : 178.57s CPU 181.67s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.24s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 156.22s CPU 157.37s WALL ( 11 calls) sum_band : 20.30s CPU 20.54s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 2.01s CPU 2.04s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 276 calls) cegterg : 153.22s CPU 154.32s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.94s WALL ( 132 calls) addusdens : 0.61s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 86.73s CPU 87.73s WALL ( 576 calls) s_psi : 13.59s CPU 13.52s WALL ( 576 calls) g_psi : 0.08s CPU 0.07s WALL ( 432 calls) cdiaghg : 44.41s CPU 44.51s WALL ( 552 calls) cegterg:over : 5.62s CPU 5.66s WALL ( 432 calls) cegterg:upda : 2.99s CPU 3.03s WALL ( 432 calls) cegterg:last : 1.31s CPU 1.34s WALL ( 132 calls) cdiaghg:chol : 1.87s CPU 1.86s WALL ( 552 calls) cdiaghg:inve : 1.52s CPU 1.57s WALL ( 552 calls) cdiaghg:para : 3.22s CPU 3.17s WALL ( 1104 calls) Called by h_psi: h_psi:vloc : 68.65s CPU 69.62s WALL ( 576 calls) h_psi:vnl : 17.95s CPU 17.99s WALL ( 576 calls) add_vuspsi : 9.36s CPU 9.35s WALL ( 576 calls) General routines calbec : 11.82s CPU 11.84s WALL ( 708 calls) fft : 0.23s CPU 0.24s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 79.23s CPU 80.47s WALL ( 331396 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 55.60s CPU 56.49s WALL ( 331819 calls) PWSCF : 3m13.92s CPU 3m22.73s WALL This run was terminated on: 7: 6:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=