Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:36:52 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 68 46 13 1813 1014 155 Max 70 47 14 1816 1028 158 Sum 4903 3331 955 130607 73563 11279 bravais-lattice index = 14 lattice parameter (alat) = 16.5880 a.u. unit-cell volume = 1865.6631 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 258.0000 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)= 16.588015 celldm(2)= 1.000000 celldm(3)= 0.471975 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 0.471975 ) 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 2.118755 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ga 13.00 69.72300 Ga( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3531258), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7062515), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0593773), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3531258), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7062515), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0593773), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3531258), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7062515), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.0593773), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 130607 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 73563 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 262, 252) NL pseudopotentials 1.22 Mb ( 131, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.01 Mb ( 1816) G-vector shells 0.01 Mb ( 914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 262, 1008) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 4.71 Mb ( 612, 2, 252) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 209.96189, renormalised to 210.00000 Starting wfc are 348 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 27.0 secs total energy = -2389.83031329 Ry Harris-Foulkes estimate = -2394.09511834 Ry estimated scf accuracy < 4.90719018 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 5.4 total cpu time spent up to now is 55.9 secs total energy = -2373.12769528 Ry Harris-Foulkes estimate = -2417.08878709 Ry estimated scf accuracy < 311.72435035 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 5.0 total cpu time spent up to now is 82.6 secs total energy = -2393.43992504 Ry Harris-Foulkes estimate = -2393.72687383 Ry estimated scf accuracy < 1.13368442 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 3.2 total cpu time spent up to now is 98.3 secs total energy = -2393.49223331 Ry Harris-Foulkes estimate = -2393.56971084 Ry estimated scf accuracy < 0.61936762 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.4 total cpu time spent up to now is 112.1 secs total energy = -2393.45311452 Ry Harris-Foulkes estimate = -2393.52034191 Ry estimated scf accuracy < 0.36716427 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.1 total cpu time spent up to now is 125.6 secs total energy = -2393.46623344 Ry Harris-Foulkes estimate = -2393.47391953 Ry estimated scf accuracy < 0.02898841 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 5.7 total cpu time spent up to now is 148.7 secs total energy = -2393.47206627 Ry Harris-Foulkes estimate = -2393.47230151 Ry estimated scf accuracy < 0.00055762 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 166.0 secs total energy = -2393.47217829 Ry Harris-Foulkes estimate = -2393.47218765 Ry estimated scf accuracy < 0.00002490 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 184.0 secs total energy = -2393.47218333 Ry Harris-Foulkes estimate = -2393.47218392 Ry estimated scf accuracy < 0.00000108 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 3.2 total cpu time spent up to now is 204.8 secs total energy = -2393.47218362 Ry Harris-Foulkes estimate = -2393.47218393 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 2.5 total cpu time spent up to now is 221.8 secs total energy = -2393.47218375 Ry Harris-Foulkes estimate = -2393.47218376 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-12, avg # of iterations = 3.6 total cpu time spent up to now is 241.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9191 PWs) bands (ev): -29.4357 -29.4357 -29.2822 -29.2822 -29.2819 -29.2819 -10.5182 -10.5182 -10.3282 -10.3282 -10.3226 -10.3226 -9.1669 -9.1669 -9.0289 -9.0289 -8.9119 -8.9119 -8.9074 -8.9074 -8.9029 -8.9029 -8.8904 -8.8904 -2.6205 -2.6205 -2.5443 -2.5443 -2.4919 -2.4919 -2.4670 -2.4670 -2.3409 -2.3409 -2.3409 -2.3409 -2.2728 -2.2728 -2.2687 -2.2687 -2.2678 -2.2678 -2.2002 -2.2002 -2.1697 -2.1697 -2.1441 -2.1441 -2.1438 -2.1438 -2.1313 -2.1313 -2.1147 -2.1147 -2.0663 -2.0663 -2.0660 -2.0660 -2.0427 -2.0427 -1.9811 -1.9811 -1.8992 -1.8992 -1.8693 -1.8693 -1.8130 -1.8130 -1.8021 -1.8021 -1.7845 -1.7845 -1.7727 -1.7727 -1.7112 -1.7112 -1.7084 -1.7084 -1.6850 -1.6850 -1.6840 -1.6840 -1.6576 -1.6576 -1.6374 -1.6374 -1.6101 -1.6101 -1.6096 -1.6096 -1.5986 -1.5986 -1.5912 -1.5912 -1.5762 -1.5762 -1.5703 -1.5703 -1.5681 -1.5681 -1.5600 -1.5600 -1.5453 -1.5453 -1.5269 -1.5269 -1.5242 -1.5242 -1.4990 -1.4990 -1.4351 -1.4351 -1.3793 -1.3793 1.8755 1.8755 3.7626 3.7626 3.7837 3.7837 4.1214 4.1214 4.1478 4.1478 5.8651 5.8651 7.3224 7.3224 7.7368 7.7368 8.7687 8.7687 8.7798 8.7798 10.0748 10.0748 10.1201 10.1201 10.1329 10.1329 10.1453 10.1453 10.2946 10.2946 10.3085 10.3085 10.4728 10.4728 10.5050 10.5050 10.5642 10.5642 10.5753 10.5753 10.6089 10.6089 10.6437 10.6437 10.6596 10.6596 10.7458 10.7458 10.7660 10.7660 10.7930 10.7930 10.8207 10.8207 10.8862 10.8862 10.9368 10.9368 11.2189 11.2189 11.3630 11.3630 11.4180 11.4180 11.5309 11.5309 11.5543 11.5543 11.6665 11.6665 11.7128 11.7128 11.8358 11.8358 11.9358 11.9358 12.1034 12.1034 12.1924 12.1924 12.3246 12.3246 12.5659 12.5659 12.6546 12.6546 12.7220 12.7220 12.7626 12.7626 12.9443 12.9443 13.0110 13.0110 13.2029 13.2029 13.2258 13.2258 13.3204 13.3204 13.3998 13.3998 13.4126 13.4126 13.4519 13.4519 13.5685 13.5685 15.5835 15.5835 15.6230 15.6230 15.6690 15.6690 15.9434 15.9434 15.9439 15.9439 16.0671 16.0671 16.0780 16.0780 16.5877 16.5877 16.7872 16.7872 16.8199 16.8199 17.6479 17.6479 17.6619 17.6619 17.6683 17.6683 17.6817 17.6817 17.7003 17.7003 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9743 0.2197 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3531 ( 9221 PWs) bands (ev): -29.4350 -29.4350 -29.2812 -29.2812 -29.2809 -29.2809 -10.5212 -10.5212 -10.3331 -10.3331 -10.3286 -10.3286 -9.1645 -9.1645 -9.0416 -9.0416 -8.9274 -8.9274 -8.9247 -8.9247 -8.8985 -8.8985 -8.8875 -8.8875 -2.6181 -2.6181 -2.5436 -2.5436 -2.4916 -2.4916 -2.4668 -2.4668 -2.3413 -2.3413 -2.3410 -2.3410 -2.2741 -2.2741 -2.2728 -2.2728 -2.2664 -2.2664 -2.1986 -2.1986 -2.1694 -2.1694 -2.1454 -2.1454 -2.1401 -2.1401 -2.1346 -2.1346 -2.1128 -2.1128 -2.0690 -2.0690 -2.0635 -2.0635 -2.0417 -2.0417 -1.9831 -1.9831 -1.9001 -1.9001 -1.8667 -1.8667 -1.8132 -1.8132 -1.8025 -1.8025 -1.7848 -1.7848 -1.7730 -1.7730 -1.7108 -1.7108 -1.7064 -1.7064 -1.6856 -1.6856 -1.6837 -1.6837 -1.6562 -1.6562 -1.6405 -1.6405 -1.6086 -1.6086 -1.6066 -1.6066 -1.5987 -1.5987 -1.5914 -1.5914 -1.5717 -1.5717 -1.5684 -1.5684 -1.5666 -1.5666 -1.5624 -1.5624 -1.5428 -1.5428 -1.5254 -1.5254 -1.5242 -1.5242 -1.4977 -1.4977 -1.4330 -1.4330 -1.3790 -1.3790 2.0932 2.0932 3.8829 3.8829 3.8997 3.8997 4.2964 4.2964 4.3206 4.3206 6.0422 6.0422 7.4425 7.4425 7.9571 7.9571 8.7730 8.7730 8.7868 8.7868 9.0154 9.0154 9.8036 9.8036 9.8144 9.8144 9.8822 9.8822 9.9014 9.9014 10.1306 10.1306 10.3348 10.3348 10.3369 10.3369 10.5427 10.5427 10.6007 10.6007 10.6625 10.6625 10.7448 10.7448 10.7488 10.7488 10.8009 10.8009 10.8307 10.8307 10.8743 10.8743 10.9186 10.9186 10.9799 10.9799 11.0766 11.0766 11.1002 11.1002 11.3119 11.3119 11.3374 11.3374 11.5605 11.5605 11.6267 11.6267 11.6581 11.6581 11.6590 11.6590 11.9753 11.9753 12.0346 12.0346 12.1034 12.1034 12.1923 12.1923 12.2291 12.2291 12.2325 12.2325 12.5140 12.5140 12.5766 12.5766 12.5827 12.5827 12.6379 12.6379 12.6420 12.6420 12.6426 12.6426 12.7279 12.7279 13.2392 13.2392 13.2998 13.2998 13.4710 13.4710 13.5127 13.5127 14.0508 14.0508 15.6225 15.6225 15.6423 15.6423 15.6681 15.6681 15.6849 15.6849 15.9179 15.9179 16.3003 16.3003 16.3973 16.3973 16.4176 16.4176 16.8494 16.8494 16.8757 16.8757 17.2965 17.2965 17.3545 17.3545 17.6787 17.6787 17.9218 17.9218 17.9241 17.9241 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7063 ( 9220 PWs) bands (ev): -29.4335 -29.4335 -29.2793 -29.2793 -29.2790 -29.2790 -10.5272 -10.5272 -10.3435 -10.3435 -10.3412 -10.3412 -9.1597 -9.1597 -9.0665 -9.0665 -8.9580 -8.9580 -8.9575 -8.9575 -8.8897 -8.8897 -8.8816 -8.8816 -2.6134 -2.6134 -2.5422 -2.5422 -2.4908 -2.4908 -2.4664 -2.4664 -2.3429 -2.3429 -2.3411 -2.3411 -2.2841 -2.2841 -2.2729 -2.2729 -2.2635 -2.2635 -2.1954 -2.1954 -2.1689 -2.1689 -2.1485 -2.1485 -2.1412 -2.1412 -2.1318 -2.1318 -2.1089 -2.1089 -2.0742 -2.0742 -2.0586 -2.0586 -2.0399 -2.0399 -1.9869 -1.9869 -1.9019 -1.9019 -1.8619 -1.8619 -1.8130 -1.8130 -1.8027 -1.8027 -1.7853 -1.7853 -1.7735 -1.7735 -1.7099 -1.7099 -1.7025 -1.7025 -1.6863 -1.6863 -1.6830 -1.6830 -1.6534 -1.6534 -1.6458 -1.6458 -1.6068 -1.6068 -1.6008 -1.6008 -1.5984 -1.5984 -1.5902 -1.5902 -1.5673 -1.5673 -1.5656 -1.5656 -1.5633 -1.5633 -1.5629 -1.5629 -1.5377 -1.5377 -1.5245 -1.5245 -1.5214 -1.5214 -1.4947 -1.4947 -1.4286 -1.4286 -1.3781 -1.3781 2.6414 2.6414 4.1549 4.1549 4.1605 4.1605 4.7278 4.7278 4.7455 4.7455 6.4193 6.4193 7.3232 7.3232 7.7437 7.7437 8.5073 8.5073 8.7811 8.7811 8.7997 8.7997 8.8677 8.8677 8.8725 8.8725 9.2950 9.2950 9.3126 9.3126 10.2221 10.2221 10.2231 10.2231 10.2825 10.2825 10.6243 10.6243 10.6953 10.6953 10.7039 10.7039 10.7390 10.7390 10.7521 10.7521 10.8915 10.8915 10.9155 10.9155 10.9833 10.9833 10.9987 10.9987 11.1632 11.1632 11.2043 11.2043 11.2311 11.2311 11.2677 11.2677 11.2893 11.2893 11.3192 11.3192 11.3215 11.3215 11.5403 11.5403 11.5613 11.5613 11.7310 11.7310 11.7516 11.7516 11.7681 11.7681 11.8741 11.8741 12.0408 12.0408 12.1203 12.1203 12.1277 12.1277 12.2200 12.2200 12.3854 12.3854 12.3942 12.3942 12.3973 12.3973 12.4285 12.4285 12.8278 12.8278 13.0490 13.0490 13.0729 13.0729 14.1208 14.1208 14.1520 14.1520 14.3143 14.3143 14.3463 14.3463 14.8042 14.8042 15.5453 15.5453 15.6958 15.6958 15.7605 15.7605 16.2103 16.2103 16.4682 16.4682 16.4789 16.4789 16.6914 16.6914 17.0709 17.0709 17.0907 17.0907 17.1909 17.1909 17.2011 17.2011 18.2384 18.2384 18.2406 18.2406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0169 0.0169 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0594 ( 9184 PWs) bands (ev): -29.4327 -29.4327 -29.2784 -29.2784 -29.2781 -29.2781 -10.5303 -10.5303 -10.3490 -10.3490 -10.3477 -10.3477 -9.1573 -9.1573 -9.0787 -9.0787 -8.9741 -8.9741 -8.9719 -8.9719 -8.8853 -8.8853 -8.8787 -8.8787 -2.6109 -2.6109 -2.5414 -2.5414 -2.4904 -2.4904 -2.4661 -2.4661 -2.3440 -2.3440 -2.3411 -2.3411 -2.2885 -2.2885 -2.2730 -2.2730 -2.2620 -2.2620 -2.1937 -2.1937 -2.1687 -2.1687 -2.1502 -2.1502 -2.1444 -2.1444 -2.1276 -2.1276 -2.1069 -2.1069 -2.0769 -2.0769 -2.0563 -2.0563 -2.0392 -2.0392 -1.9887 -1.9887 -1.9027 -1.9027 -1.8596 -1.8596 -1.8126 -1.8126 -1.8026 -1.8026 -1.7855 -1.7855 -1.7738 -1.7738 -1.7097 -1.7097 -1.7006 -1.7006 -1.6867 -1.6867 -1.6826 -1.6826 -1.6520 -1.6520 -1.6482 -1.6482 -1.6060 -1.6060 -1.5991 -1.5991 -1.5982 -1.5982 -1.5882 -1.5882 -1.5697 -1.5697 -1.5645 -1.5645 -1.5616 -1.5616 -1.5586 -1.5586 -1.5352 -1.5352 -1.5247 -1.5247 -1.5190 -1.5190 -1.4930 -1.4930 -1.4263 -1.4263 -1.3777 -1.3777 3.0239 3.0239 4.3103 4.3103 4.3123 4.3123 5.0143 5.0143 5.0268 5.0268 6.5593 6.5593 6.6206 6.6206 7.8406 7.8406 8.3469 8.3469 8.3608 8.3608 8.8104 8.8104 8.8328 8.8328 8.8876 8.8876 8.9323 8.9323 8.9671 8.9671 10.1402 10.1402 10.1418 10.1418 10.5424 10.5424 10.6444 10.6444 10.6556 10.6556 10.7101 10.7101 10.7972 10.7972 10.8311 10.8311 10.9306 10.9306 10.9888 10.9888 11.0330 11.0330 11.0342 11.0342 11.0826 11.0826 11.1159 11.1159 11.1693 11.1693 11.1897 11.1897 11.1910 11.1910 11.2863 11.2863 11.4015 11.4015 11.4546 11.4546 11.5003 11.5003 11.5914 11.5914 11.5955 11.5955 11.6882 11.6882 11.7229 11.7229 11.7985 11.7985 11.9274 11.9274 12.1217 12.1217 12.2137 12.2137 12.2741 12.2741 12.3134 12.3134 12.3244 12.3244 12.8963 12.8963 12.8999 12.8999 12.9847 12.9847 12.9934 12.9934 13.3332 13.3332 13.3894 13.3894 14.6167 14.6167 14.6273 14.6273 15.4571 15.4571 15.5826 15.5826 15.7102 15.7102 15.7489 15.7489 16.0115 16.0115 16.4523 16.4523 16.4589 16.4589 16.7369 16.7369 16.8206 16.8206 17.1636 17.1636 17.1916 17.1916 17.2118 17.2118 18.3064 18.3064 18.3280 18.3280 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9990 0.9990 0.6607 0.6607 0.5063 0.5063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 9176 PWs) bands (ev): -29.4357 -29.4357 -29.2821 -29.2821 -29.2819 -29.2819 -10.5182 -10.5182 -10.3270 -10.3270 -10.3238 -10.3238 -9.1667 -9.1667 -9.0290 -9.0290 -8.9113 -8.9113 -8.9091 -8.9091 -8.8995 -8.8995 -8.8929 -8.8929 -2.5826 -2.5826 -2.5346 -2.5346 -2.4879 -2.4879 -2.4675 -2.4675 -2.3975 -2.3975 -2.3399 -2.3399 -2.2793 -2.2793 -2.2740 -2.2740 -2.2563 -2.2563 -2.2304 -2.2304 -2.2128 -2.2128 -2.1636 -2.1636 -2.1281 -2.1281 -2.1153 -2.1153 -2.1042 -2.1042 -2.0791 -2.0791 -2.0703 -2.0703 -2.0555 -2.0555 -1.9245 -1.9245 -1.8632 -1.8632 -1.8567 -1.8567 -1.8058 -1.8058 -1.7989 -1.7989 -1.7920 -1.7920 -1.7514 -1.7514 -1.7427 -1.7427 -1.7284 -1.7284 -1.6925 -1.6925 -1.6656 -1.6656 -1.6462 -1.6462 -1.6371 -1.6371 -1.6266 -1.6266 -1.6071 -1.6071 -1.6030 -1.6030 -1.5932 -1.5932 -1.5864 -1.5864 -1.5574 -1.5574 -1.5490 -1.5490 -1.5424 -1.5424 -1.5372 -1.5372 -1.5234 -1.5234 -1.5186 -1.5186 -1.4864 -1.4864 -1.4504 -1.4504 -1.4245 -1.4245 2.1566 2.1566 2.9637 2.9637 3.4742 3.4742 4.2093 4.2093 4.9243 4.9243 6.3642 6.3642 6.7865 6.7865 8.0991 8.0991 8.3254 8.3254 9.5117 9.5117 9.6779 9.6779 10.0657 10.0657 10.0753 10.0753 10.1927 10.1927 10.2441 10.2441 10.2674 10.2674 10.3224 10.3224 10.3818 10.3818 10.4772 10.4772 10.5104 10.5104 10.5747 10.5747 10.5868 10.5868 10.6612 10.6612 10.6958 10.6958 10.7494 10.7494 10.8303 10.8303 10.8341 10.8341 10.9286 10.9286 10.9882 10.9882 11.0831 11.0831 11.4613 11.4613 11.5087 11.5087 11.5342 11.5342 11.6218 11.6218 11.6900 11.6900 11.7199 11.7199 11.8226 11.8226 11.8576 11.8576 11.9472 11.9472 11.9842 11.9842 12.0008 12.0008 12.1736 12.1736 12.4369 12.4369 12.5398 12.5398 12.6897 12.6897 12.7035 12.7035 12.8118 12.8118 13.1110 13.1110 13.5583 13.5583 13.7820 13.7820 13.8905 13.8905 14.3160 14.3160 14.3758 14.3758 14.3978 14.3978 15.4597 15.4597 15.4930 15.4930 15.8237 15.8237 15.8291 15.8291 15.9201 15.9201 15.9858 15.9858 16.0790 16.0790 16.4185 16.4185 16.7292 16.7292 16.7768 16.7768 17.0930 17.0930 17.1322 17.1322 17.1877 17.1877 17.3647 17.3647 17.5819 17.5819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3531 ( 9195 PWs) bands (ev): -29.4350 -29.4350 -29.2812 -29.2812 -29.2810 -29.2810 -10.5211 -10.5211 -10.3322 -10.3322 -10.3296 -10.3296 -9.1644 -9.1644 -9.0417 -9.0417 -8.9270 -8.9270 -8.9254 -8.9254 -8.8960 -8.8960 -8.8898 -8.8898 -2.5808 -2.5808 -2.5338 -2.5338 -2.4874 -2.4874 -2.4671 -2.4671 -2.3965 -2.3965 -2.3397 -2.3397 -2.2794 -2.2794 -2.2753 -2.2753 -2.2594 -2.2594 -2.2308 -2.2308 -2.2130 -2.2130 -2.1641 -2.1641 -2.1273 -2.1273 -2.1158 -2.1158 -2.1053 -2.1053 -2.0784 -2.0784 -2.0681 -2.0681 -2.0549 -2.0549 -1.9249 -1.9249 -1.8635 -1.8635 -1.8545 -1.8545 -1.8056 -1.8056 -1.7988 -1.7988 -1.7923 -1.7923 -1.7511 -1.7511 -1.7423 -1.7423 -1.7274 -1.7274 -1.6918 -1.6918 -1.6652 -1.6652 -1.6466 -1.6466 -1.6371 -1.6371 -1.6276 -1.6276 -1.6054 -1.6054 -1.6024 -1.6024 -1.5921 -1.5921 -1.5850 -1.5850 -1.5559 -1.5559 -1.5481 -1.5481 -1.5415 -1.5415 -1.5370 -1.5370 -1.5211 -1.5211 -1.5172 -1.5172 -1.4859 -1.4859 -1.4493 -1.4493 -1.4241 -1.4241 2.3638 2.3638 3.1331 3.1331 3.6082 3.6082 4.3971 4.3971 5.0822 5.0822 6.5343 6.5343 6.8629 6.8629 8.0893 8.0893 8.3594 8.3594 9.2138 9.2138 9.4863 9.4863 9.4903 9.4903 9.6560 9.6560 9.7722 9.7722 10.0674 10.0674 10.1346 10.1346 10.2527 10.2527 10.4012 10.4012 10.4545 10.4545 10.4828 10.4828 10.5728 10.5728 10.6334 10.6334 10.7112 10.7112 10.8017 10.8017 10.8440 10.8440 10.8755 10.8755 10.9088 10.9088 11.0004 11.0004 11.0637 11.0637 11.1462 11.1462 11.3589 11.3589 11.3827 11.3827 11.4679 11.4679 11.5531 11.5531 11.5885 11.5885 11.7039 11.7039 11.8570 11.8570 11.9241 11.9241 11.9853 11.9853 12.0126 12.0126 12.0629 12.0629 12.0874 12.0874 12.1064 12.1064 12.2507 12.2507 12.5439 12.5439 12.6623 12.6623 12.8717 12.8717 12.9093 12.9093 13.1098 13.1098 13.4788 13.4788 13.7861 13.7861 13.8411 13.8411 14.1426 14.1426 14.6763 14.6763 15.0177 15.0177 15.2835 15.2835 15.4583 15.4583 15.6378 15.6378 15.9783 15.9783 15.9925 15.9925 16.5525 16.5525 16.6159 16.6159 16.8823 16.8823 16.9819 16.9819 17.1525 17.1525 17.1950 17.1950 17.4713 17.4713 17.7403 17.7403 17.8098 17.8098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9980 0.9980 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7063 ( 9203 PWs) bands (ev): -29.4335 -29.4335 -29.2793 -29.2793 -29.2791 -29.2791 -10.5272 -10.5272 -10.3430 -10.3430 -10.3417 -10.3417 -9.1598 -9.1598 -9.0665 -9.0665 -8.9579 -8.9579 -8.9576 -8.9576 -8.8879 -8.8879 -8.8833 -8.8833 -2.5772 -2.5772 -2.5321 -2.5321 -2.4863 -2.4863 -2.4663 -2.4663 -2.3946 -2.3946 -2.3393 -2.3393 -2.2824 -2.2824 -2.2766 -2.2766 -2.2636 -2.2636 -2.2320 -2.2320 -2.2135 -2.2135 -2.1651 -2.1651 -2.1291 -2.1291 -2.1140 -2.1140 -2.1071 -2.1071 -2.0772 -2.0772 -2.0637 -2.0637 -2.0534 -2.0534 -1.9254 -1.9254 -1.8640 -1.8640 -1.8500 -1.8500 -1.8051 -1.8051 -1.7985 -1.7985 -1.7930 -1.7930 -1.7505 -1.7505 -1.7413 -1.7413 -1.7255 -1.7255 -1.6903 -1.6903 -1.6646 -1.6646 -1.6475 -1.6475 -1.6365 -1.6365 -1.6294 -1.6294 -1.6038 -1.6038 -1.6009 -1.6009 -1.5889 -1.5889 -1.5816 -1.5816 -1.5528 -1.5528 -1.5474 -1.5474 -1.5383 -1.5383 -1.5357 -1.5357 -1.5167 -1.5167 -1.5135 -1.5135 -1.4849 -1.4849 -1.4468 -1.4468 -1.4233 -1.4233 2.8788 2.8788 3.5388 3.5388 3.9215 3.9215 4.8504 4.8504 5.4536 5.4536 6.9347 6.9347 6.9877 6.9877 7.5695 7.5695 8.0508 8.0508 8.3657 8.3657 8.6227 8.6227 8.6897 8.6897 9.3872 9.3872 9.4027 9.4027 9.8214 9.8214 9.9411 9.9411 10.3210 10.3210 10.4689 10.4689 10.5149 10.5149 10.6215 10.6215 10.6597 10.6597 10.7144 10.7144 10.7457 10.7457 10.9059 10.9059 10.9650 10.9650 10.9952 10.9952 11.0171 11.0171 11.0582 11.0582 11.2014 11.2014 11.2272 11.2272 11.2831 11.2831 11.3218 11.3218 11.3609 11.3609 11.3917 11.3917 11.4741 11.4741 11.5812 11.5812 11.6559 11.6559 11.7717 11.7717 11.8015 11.8015 11.9075 11.9075 11.9379 11.9379 11.9917 11.9917 12.0727 12.0727 12.1953 12.1953 12.2142 12.2142 12.3375 12.3375 12.3863 12.3863 12.6357 12.6357 13.0057 13.0057 13.2638 13.2638 13.3436 13.3436 13.9421 13.9421 13.9658 13.9658 14.3515 14.3515 14.6328 14.6328 15.0176 15.0176 15.3542 15.3542 15.5393 15.5393 15.8579 15.8579 16.1609 16.1609 16.3571 16.3571 16.5083 16.5083 16.7869 16.7869 17.1514 17.1514 17.2576 17.2576 17.4576 17.4576 17.6670 17.6670 17.8100 17.8100 18.1972 18.1972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.0594 ( 9214 PWs) bands (ev): -29.4327 -29.4327 -29.2783 -29.2783 -29.2781 -29.2781 -10.5304 -10.5304 -10.3487 -10.3487 -10.3480 -10.3480 -9.1575 -9.1575 -9.0787 -9.0787 -8.9735 -8.9735 -8.9724 -8.9724 -8.8839 -8.8839 -8.8800 -8.8800 -2.5754 -2.5754 -2.5313 -2.5313 -2.4858 -2.4858 -2.4658 -2.4658 -2.3937 -2.3937 -2.3394 -2.3394 -2.2854 -2.2854 -2.2767 -2.2767 -2.2648 -2.2648 -2.2326 -2.2326 -2.2138 -2.2138 -2.1656 -2.1656 -2.1309 -2.1309 -2.1128 -2.1128 -2.1074 -2.1074 -2.0768 -2.0768 -2.0615 -2.0615 -2.0525 -2.0525 -1.9256 -1.9256 -1.8643 -1.8643 -1.8478 -1.8478 -1.8049 -1.8049 -1.7982 -1.7982 -1.7934 -1.7934 -1.7502 -1.7502 -1.7408 -1.7408 -1.7246 -1.7246 -1.6895 -1.6895 -1.6647 -1.6647 -1.6478 -1.6478 -1.6360 -1.6360 -1.6303 -1.6303 -1.6040 -1.6040 -1.5998 -1.5998 -1.5871 -1.5871 -1.5797 -1.5797 -1.5514 -1.5514 -1.5472 -1.5472 -1.5372 -1.5372 -1.5343 -1.5343 -1.5148 -1.5148 -1.5110 -1.5110 -1.4843 -1.4843 -1.4455 -1.4455 -1.4230 -1.4230 3.2286 3.2286 3.7966 3.7966 4.1113 4.1113 5.1437 5.1437 5.6838 5.6838 6.8573 6.8573 7.0476 7.0476 7.1968 7.1968 7.7325 7.7325 8.0190 8.0190 8.1422 8.1422 8.7228 8.7228 8.9165 8.9165 9.5150 9.5150 9.6995 9.6995 9.9942 9.9942 10.4120 10.4120 10.4280 10.4280 10.4608 10.4608 10.6673 10.6673 10.6894 10.6894 10.7282 10.7282 10.8374 10.8374 10.9090 10.9090 10.9787 10.9787 11.0104 11.0104 11.0643 11.0643 11.0812 11.0812 11.1913 11.1913 11.1995 11.1995 11.2534 11.2534 11.2811 11.2811 11.3140 11.3140 11.3684 11.3684 11.4394 11.4394 11.4596 11.4596 11.5337 11.5337 11.6778 11.6778 11.7135 11.7135 11.7638 11.7638 11.8360 11.8360 12.0112 12.0112 12.0592 12.0592 12.1970 12.1970 12.2555 12.2555 12.3062 12.3062 12.4862 12.4862 12.5375 12.5375 12.8515 12.8515 13.0491 13.0491 13.2054 13.2054 13.5765 13.5765 14.0995 14.0995 14.2249 14.2249 14.7726 14.7726 14.7965 14.7965 15.2290 15.2290 15.8110 15.8110 15.9912 15.9912 16.2102 16.2102 16.2998 16.2998 16.7624 16.7624 16.8015 16.8015 16.8882 16.8882 17.1213 17.1213 17.3596 17.3596 17.6715 17.6715 17.8487 17.8487 17.9108 17.9108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9204 PWs) bands (ev): -29.4357 -29.4357 -29.2820 -29.2820 -29.2820 -29.2820 -10.5182 -10.5182 -10.3255 -10.3255 -10.3255 -10.3255 -9.1666 -9.1666 -9.0290 -9.0290 -8.9112 -8.9112 -8.9096 -8.9096 -8.8967 -8.8967 -8.8954 -8.8954 -2.5772 -2.5772 -2.5034 -2.5034 -2.4831 -2.4831 -2.4801 -2.4801 -2.3873 -2.3873 -2.3693 -2.3693 -2.2864 -2.2864 -2.2782 -2.2782 -2.2651 -2.2651 -2.2367 -2.2367 -2.2217 -2.2217 -2.1878 -2.1878 -2.1185 -2.1185 -2.1106 -2.1106 -2.0998 -2.0998 -2.0805 -2.0805 -2.0683 -2.0683 -2.0676 -2.0676 -1.8786 -1.8786 -1.8740 -1.8740 -1.8401 -1.8401 -1.8058 -1.8058 -1.7930 -1.7930 -1.7915 -1.7915 -1.7532 -1.7532 -1.7526 -1.7526 -1.7302 -1.7302 -1.6754 -1.6754 -1.6728 -1.6728 -1.6627 -1.6627 -1.6258 -1.6258 -1.6241 -1.6241 -1.6044 -1.6044 -1.5975 -1.5975 -1.5809 -1.5809 -1.5760 -1.5760 -1.5725 -1.5725 -1.5626 -1.5626 -1.5466 -1.5466 -1.5304 -1.5304 -1.5181 -1.5181 -1.5092 -1.5092 -1.4758 -1.4758 -1.4655 -1.4655 -1.4481 -1.4481 2.6264 2.6264 2.6281 2.6281 2.9003 2.9003 5.1154 5.1154 5.1191 5.1191 5.1864 5.1864 7.9943 7.9943 8.2674 8.2674 8.2721 8.2721 9.0097 9.0097 9.0352 9.0352 9.6528 9.6528 10.0604 10.0604 10.2373 10.2373 10.2539 10.2539 10.3436 10.3436 10.4763 10.4763 10.4777 10.4777 10.5096 10.5096 10.5164 10.5164 10.6035 10.6035 10.6429 10.6429 10.6603 10.6603 10.7146 10.7146 10.7261 10.7261 10.7291 10.7291 10.8783 10.8783 10.9535 10.9535 10.9976 10.9976 11.0481 11.0481 11.3884 11.3884 11.5561 11.5561 11.5582 11.5582 11.6369 11.6369 11.6854 11.6854 11.7602 11.7602 11.8075 11.8075 11.8077 11.8077 11.9518 11.9518 11.9910 11.9910 12.0008 12.0008 12.0277 12.0277 12.2598 12.2598 12.4086 12.4086 12.4356 12.4356 13.2113 13.2113 13.2236 13.2236 13.4835 13.4835 13.5699 13.5699 13.7193 13.7193 13.7354 13.7354 14.8480 14.8480 14.8819 14.8819 15.1388 15.1388 15.1842 15.1842 15.2012 15.2012 15.4460 15.4460 15.5990 15.5990 15.6850 15.6850 15.6906 15.6906 16.1878 16.1878 16.3739 16.3739 16.3985 16.3985 16.4701 16.4701 16.4920 16.4920 17.0378 17.0378 17.2005 17.2005 17.5944 17.5944 17.5982 17.5982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3531 ( 9201 PWs) bands (ev): -29.4350 -29.4350 -29.2811 -29.2811 -29.2811 -29.2811 -10.5211 -10.5211 -10.3309 -10.3309 -10.3309 -10.3309 -9.1644 -9.1644 -9.0417 -9.0417 -8.9266 -8.9266 -8.9259 -8.9259 -8.8931 -8.8931 -8.8926 -8.8926 -2.5760 -2.5760 -2.5025 -2.5025 -2.4828 -2.4828 -2.4788 -2.4788 -2.3865 -2.3865 -2.3683 -2.3683 -2.2864 -2.2864 -2.2805 -2.2805 -2.2638 -2.2638 -2.2398 -2.2398 -2.2216 -2.2216 -2.1905 -2.1905 -2.1211 -2.1211 -2.1103 -2.1103 -2.0998 -2.0998 -2.0775 -2.0775 -2.0686 -2.0686 -2.0647 -2.0647 -1.8789 -1.8789 -1.8732 -1.8732 -1.8384 -1.8384 -1.8062 -1.8062 -1.7920 -1.7920 -1.7918 -1.7918 -1.7524 -1.7524 -1.7522 -1.7522 -1.7299 -1.7299 -1.6751 -1.6751 -1.6726 -1.6726 -1.6606 -1.6606 -1.6263 -1.6263 -1.6250 -1.6250 -1.6054 -1.6054 -1.5964 -1.5964 -1.5785 -1.5785 -1.5760 -1.5760 -1.5715 -1.5715 -1.5613 -1.5613 -1.5438 -1.5438 -1.5311 -1.5311 -1.5166 -1.5166 -1.5068 -1.5068 -1.4755 -1.4755 -1.4646 -1.4646 -1.4482 -1.4482 2.8177 2.8177 2.8201 2.8201 3.0590 3.0590 5.2761 5.2761 5.2812 5.2812 5.3536 5.3536 7.8347 7.8347 8.2935 8.2935 8.2963 8.2963 9.0821 9.0821 9.1043 9.1043 9.4940 9.4940 9.5065 9.5065 9.5126 9.5126 9.7959 9.7959 10.2507 10.2507 10.2527 10.2527 10.3610 10.3610 10.5280 10.5280 10.5618 10.5618 10.5719 10.5719 10.7223 10.7223 10.7473 10.7473 10.7785 10.7785 10.8679 10.8679 10.8772 10.8772 10.9027 10.9027 11.0251 11.0251 11.0790 11.0790 11.1260 11.1260 11.3426 11.3426 11.4311 11.4311 11.4383 11.4383 11.5075 11.5075 11.6671 11.6671 11.7091 11.7091 11.7922 11.7922 11.8478 11.8478 11.8646 11.8646 11.9554 11.9554 11.9926 11.9926 12.0467 12.0467 12.0889 12.0889 12.1768 12.1768 12.3408 12.3408 13.1366 13.1366 13.1521 13.1521 13.2567 13.2567 13.3790 13.3790 13.4828 13.4828 13.4961 13.4961 14.3935 14.3935 14.4174 14.4174 14.4470 14.4470 15.1894 15.1894 15.2281 15.2281 15.2417 15.2417 15.2518 15.2518 15.2551 15.2551 16.2477 16.2477 16.5622 16.5622 16.7344 16.7344 16.8202 16.8202 16.8293 16.8293 17.0085 17.0085 17.0212 17.0212 17.7201 17.7201 18.0416 18.0416 18.0611 18.0611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7063 ( 9174 PWs) bands (ev): -29.4335 -29.4335 -29.2792 -29.2792 -29.2792 -29.2792 -10.5272 -10.5272 -10.3424 -10.3424 -10.3423 -10.3423 -9.1599 -9.1599 -9.0666 -9.0666 -8.9579 -8.9579 -8.9576 -8.9576 -8.8857 -8.8857 -8.8855 -8.8855 -2.5735 -2.5735 -2.5009 -2.5009 -2.4822 -2.4822 -2.4759 -2.4759 -2.3848 -2.3848 -2.3665 -2.3665 -2.2861 -2.2861 -2.2857 -2.2857 -2.2616 -2.2616 -2.2459 -2.2459 -2.2209 -2.2209 -2.1963 -2.1963 -2.1257 -2.1257 -2.1101 -2.1101 -2.1005 -2.1005 -2.0712 -2.0712 -2.0688 -2.0688 -2.0591 -2.0591 -1.8791 -1.8791 -1.8720 -1.8720 -1.8349 -1.8349 -1.8069 -1.8069 -1.7923 -1.7923 -1.7901 -1.7901 -1.7516 -1.7516 -1.7507 -1.7507 -1.7291 -1.7291 -1.6744 -1.6744 -1.6718 -1.6718 -1.6569 -1.6569 -1.6307 -1.6307 -1.6240 -1.6240 -1.6071 -1.6071 -1.5934 -1.5934 -1.5759 -1.5759 -1.5738 -1.5738 -1.5691 -1.5691 -1.5586 -1.5586 -1.5378 -1.5378 -1.5322 -1.5322 -1.5137 -1.5137 -1.5015 -1.5015 -1.4747 -1.4747 -1.4627 -1.4627 -1.4482 -1.4482 3.2835 3.2835 3.2886 3.2886 3.4392 3.4392 5.6465 5.6465 5.6562 5.6562 5.7619 5.7619 7.5783 7.5783 7.9613 7.9613 7.9621 7.9621 8.3284 8.3284 8.4336 8.4336 8.4368 8.4368 9.5120 9.5120 9.5272 9.5272 9.5798 9.5798 10.0045 10.0045 10.0146 10.0146 10.2525 10.2525 10.6216 10.6216 10.6238 10.6238 10.7894 10.7894 10.8285 10.8285 10.8955 10.8955 10.9617 10.9617 10.9862 10.9862 11.0003 11.0003 11.0062 11.0062 11.0593 11.0593 11.1225 11.1225 11.1318 11.1318 11.3311 11.3311 11.3517 11.3517 11.3709 11.3709 11.4090 11.4090 11.4533 11.4533 11.4939 11.4939 11.7181 11.7181 11.7431 11.7431 11.7595 11.7595 11.9249 11.9249 11.9355 11.9355 11.9806 11.9806 12.0098 12.0098 12.0765 12.0765 12.3093 12.3093 12.3640 12.3640 12.4425 12.4425 12.6920 12.6920 12.7248 12.7248 13.4898 13.4898 13.5149 13.5149 14.0412 14.0412 14.0639 14.0639 14.7208 14.7208 15.0551 15.0551 15.0771 15.0771 15.1810 15.1810 15.4169 15.4169 15.4172 15.4172 16.0166 16.0166 16.3749 16.3749 16.5922 16.5922 16.6074 16.6074 16.6183 16.6183 17.1166 17.1166 17.1233 17.1233 17.7458 17.7458 18.2751 18.2751 18.2938 18.2938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-1.0594 ( 9186 PWs) bands (ev): -29.4327 -29.4327 -29.2782 -29.2782 -29.2782 -29.2782 -10.5304 -10.5304 -10.3484 -10.3484 -10.3483 -10.3483 -9.1576 -9.1576 -9.0788 -9.0788 -8.9731 -8.9731 -8.9728 -8.9728 -8.8820 -8.8820 -8.8819 -8.8819 -2.5722 -2.5722 -2.5002 -2.5002 -2.4820 -2.4820 -2.4744 -2.4744 -2.3839 -2.3839 -2.3656 -2.3656 -2.2886 -2.2886 -2.2860 -2.2860 -2.2607 -2.2607 -2.2490 -2.2490 -2.2203 -2.2203 -2.1994 -2.1994 -2.1278 -2.1278 -2.1100 -2.1100 -2.1012 -2.1012 -2.0687 -2.0687 -2.0680 -2.0680 -2.0562 -2.0562 -1.8792 -1.8792 -1.8715 -1.8715 -1.8332 -1.8332 -1.8073 -1.8073 -1.7925 -1.7925 -1.7892 -1.7892 -1.7514 -1.7514 -1.7499 -1.7499 -1.7286 -1.7286 -1.6740 -1.6740 -1.6713 -1.6713 -1.6552 -1.6552 -1.6329 -1.6329 -1.6237 -1.6237 -1.6079 -1.6079 -1.5919 -1.5919 -1.5758 -1.5758 -1.5716 -1.5716 -1.5676 -1.5676 -1.5573 -1.5573 -1.5348 -1.5348 -1.5327 -1.5327 -1.5122 -1.5122 -1.4987 -1.4987 -1.4743 -1.4743 -1.4618 -1.4618 -1.4481 -1.4481 3.5888 3.5888 3.5966 3.5966 3.6786 3.6786 5.8666 5.8666 5.8798 5.8798 6.0423 6.0423 7.3426 7.3426 7.3529 7.3529 7.4696 7.4696 7.6759 7.6759 8.4517 8.4517 8.4640 8.4640 9.6172 9.6172 9.6285 9.6285 9.7202 9.7202 9.7581 9.7581 9.8182 9.8182 9.8325 9.8325 10.7535 10.7535 10.7682 10.7682 10.8066 10.8066 10.8227 10.8227 10.9715 10.9715 10.9719 10.9719 10.9851 10.9851 11.0019 11.0019 11.0204 11.0204 11.0725 11.0725 11.1239 11.1239 11.1313 11.1313 11.2707 11.2707 11.2922 11.2922 11.3557 11.3557 11.3846 11.3846 11.4556 11.4556 11.4880 11.4880 11.5335 11.5335 11.6802 11.6802 11.6852 11.6852 11.8625 11.8625 11.9068 11.9068 12.0119 12.0119 12.0134 12.0134 12.0758 12.0758 12.1075 12.1075 12.4000 12.4000 12.7623 12.7623 12.8283 12.8283 12.8537 12.8537 12.8854 12.8854 12.8860 12.8860 14.0285 14.0285 14.0603 14.0603 14.7785 14.7785 14.9291 14.9291 15.0355 15.0355 15.0430 15.0430 15.2571 15.2571 15.2894 15.2894 16.3154 16.3154 16.4179 16.4179 16.6673 16.6673 16.7802 16.7802 16.7840 16.7840 17.5327 17.5327 17.6413 17.6413 17.6684 17.6684 17.7205 17.7205 17.7844 17.7844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9937 ev ! total energy = -2393.47218375 Ry Harris-Foulkes estimate = -2393.47218376 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -967.56962647 Ry hartree contribution = 732.12606354 Ry xc contribution = -697.21265623 Ry ewald contribution = -1460.81558600 Ry smearing contrib. (-TS) = -0.00037859 Ry convergence has been achieved in 12 iterations Writing output data file YGa3Ni2.save init_run : 7.06s CPU 7.24s WALL ( 1 calls) electrons : 227.88s CPU 230.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.34s CPU 6.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 200.60s CPU 202.18s WALL ( 12 calls) sum_band : 24.41s CPU 24.62s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 2.84s CPU 2.87s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 300 calls) cegterg : 196.79s CPU 198.26s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.62s CPU 3.66s WALL ( 144 calls) addusdens : 0.94s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 104.90s CPU 106.31s WALL ( 658 calls) s_psi : 18.86s CPU 18.86s WALL ( 658 calls) g_psi : 0.08s CPU 0.10s WALL ( 502 calls) cdiaghg : 60.53s CPU 60.76s WALL ( 646 calls) cegterg:over : 7.79s CPU 7.79s WALL ( 502 calls) cegterg:upda : 4.62s CPU 4.58s WALL ( 502 calls) cegterg:last : 2.18s CPU 2.10s WALL ( 144 calls) cdiaghg:chol : 3.46s CPU 3.50s WALL ( 646 calls) cdiaghg:inve : 2.89s CPU 2.86s WALL ( 646 calls) cdiaghg:para : 5.45s CPU 5.45s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 77.92s CPU 79.28s WALL ( 658 calls) h_psi:vnl : 26.83s CPU 26.88s WALL ( 658 calls) add_vuspsi : 14.53s CPU 14.54s WALL ( 658 calls) General routines calbec : 16.84s CPU 16.86s WALL ( 802 calls) fft : 0.21s CPU 0.23s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 88.52s CPU 90.01s WALL ( 463888 calls) interpolate : 0.10s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 52.71s CPU 53.18s WALL ( 464375 calls) PWSCF : 4m 3.66s CPU 4m 9.61s WALL This run was terminated on: 21:41: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=