Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:24:41 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 81 47 13 2557 1144 171 Max 82 48 14 2561 1170 176 Sum 5853 3433 973 184235 82909 12487 bravais-lattice index = 14 lattice parameter (alat) = 13.5261 a.u. unit-cell volume = 1354.1062 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 402.0000 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)= 13.526092 celldm(2)= 1.000000 celldm(3)= 0.547187 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.547187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.827529 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Sc 11.00 44.95590 Sc( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2610756), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5221511), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7832267), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2610756), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5221511), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7832267), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2610756), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5221511), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7832267), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2610756), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5221511), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7832267), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2610756), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5221511), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7832267), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2610756), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5221511), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7832267), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 184235 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 82909 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 300, 140) NL pseudopotentials 0.69 Mb ( 150, 300) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2559) G-vector shells 0.01 Mb ( 1295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 300, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.28 Mb ( 300, 2, 140) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 115.97706, renormalised to 116.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 73.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 5.1 total cpu time spent up to now is 43.1 secs total energy = -1329.33498808 Ry Harris-Foulkes estimate = -1329.49339795 Ry estimated scf accuracy < 0.24851333 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 4.5 total cpu time spent up to now is 65.4 secs total energy = -1329.38368159 Ry Harris-Foulkes estimate = -1329.45749637 Ry estimated scf accuracy < 0.13813960 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 82.5 secs total energy = -1329.41586155 Ry Harris-Foulkes estimate = -1329.42025213 Ry estimated scf accuracy < 0.00933743 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-06, avg # of iterations = 8.3 total cpu time spent up to now is 111.1 secs total energy = -1329.41826439 Ry Harris-Foulkes estimate = -1329.41870124 Ry estimated scf accuracy < 0.00093177 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 5.0 total cpu time spent up to now is 130.5 secs total energy = -1329.41848263 Ry Harris-Foulkes estimate = -1329.41851443 Ry estimated scf accuracy < 0.00006452 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 5.1 total cpu time spent up to now is 150.2 secs total energy = -1329.41850197 Ry Harris-Foulkes estimate = -1329.41850641 Ry estimated scf accuracy < 0.00000893 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 4.7 total cpu time spent up to now is 171.0 secs total energy = -1329.41850478 Ry Harris-Foulkes estimate = -1329.41850557 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 5.0 total cpu time spent up to now is 189.3 secs total energy = -1329.41850520 Ry Harris-Foulkes estimate = -1329.41850520 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 4.9 total cpu time spent up to now is 215.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10343 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1735 -40.1735 -40.1666 -40.1666 -40.1659 -40.1659 -40.1659 -40.1659 -32.8854 -32.8854 -32.8854 -32.8854 -32.5999 -32.5999 -32.5998 -32.5998 -32.5957 -32.5957 -32.5956 -32.5956 -19.1477 -19.1477 -19.1460 -19.1460 -19.1424 -19.1424 -19.1192 -19.1192 -18.6708 -18.6708 -18.6682 -18.6682 -18.6507 -18.6507 -18.6479 -18.6479 -18.6228 -18.6228 -18.5916 -18.5916 -18.5806 -18.5806 -18.5599 -18.5599 -5.1729 -5.1729 -5.1675 -5.1675 -5.1229 -5.1229 -5.1167 -5.1167 -5.1022 -5.1022 -5.0954 -5.0954 -5.0908 -5.0908 -5.0804 -5.0804 -4.7079 -4.7079 -4.6957 -4.6957 -4.6892 -4.6892 -4.6862 -4.6862 -4.6464 -4.6464 -4.6363 -4.6363 -4.6193 -4.6193 -4.6144 -4.6144 -4.5731 -4.5731 -4.5724 -4.5724 -4.5626 -4.5626 -4.5589 -4.5589 0.6863 0.6863 2.3920 2.3920 3.6352 3.6352 3.6479 3.6479 5.6135 5.6135 6.6098 6.6098 6.9821 6.9821 6.9952 6.9952 7.0036 7.0036 8.8228 8.8228 9.2344 9.2344 9.6850 9.6850 9.8711 9.8711 9.8725 9.8725 10.0676 10.0676 10.0725 10.0725 10.4077 10.4077 10.4848 10.4848 10.5072 10.5072 11.2547 11.2547 11.2979 11.2979 11.5193 11.5193 11.5391 11.5391 11.6994 11.6994 11.7131 11.7131 11.7151 11.7151 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2611 ( 10362 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1731 -40.1731 -40.1662 -40.1662 -40.1656 -40.1656 -40.1656 -40.1656 -32.8855 -32.8855 -32.8855 -32.8855 -32.6001 -32.6001 -32.6000 -32.6000 -32.5957 -32.5957 -32.5956 -32.5956 -19.1491 -19.1491 -19.1476 -19.1476 -19.1438 -19.1438 -19.1216 -19.1216 -18.6729 -18.6729 -18.6703 -18.6703 -18.6543 -18.6543 -18.6479 -18.6479 -18.6263 -18.6263 -18.5937 -18.5937 -18.5829 -18.5829 -18.5603 -18.5603 -5.1724 -5.1724 -5.1668 -5.1668 -5.1212 -5.1212 -5.1180 -5.1180 -5.1001 -5.1001 -5.0964 -5.0964 -5.0885 -5.0885 -5.0801 -5.0801 -4.7069 -4.7069 -4.6969 -4.6969 -4.6891 -4.6891 -4.6859 -4.6859 -4.6444 -4.6444 -4.6353 -4.6353 -4.6181 -4.6181 -4.6136 -4.6136 -4.5733 -4.5733 -4.5726 -4.5726 -4.5605 -4.5605 -4.5566 -4.5566 0.8732 0.8732 2.4584 2.4584 3.7801 3.7801 3.7919 3.7919 5.7091 5.7091 6.6792 6.6792 7.0898 7.0898 7.1017 7.1017 7.1971 7.1971 8.3120 8.3120 8.5766 8.5766 9.4074 9.4074 9.4097 9.4097 9.8020 9.8020 10.0760 10.0760 10.1017 10.1017 10.3031 10.3031 10.3113 10.3113 10.5720 10.5720 11.0405 11.0405 11.4427 11.4427 11.4566 11.4566 11.4703 11.4703 11.6917 11.6917 11.7096 11.7096 12.1225 12.1226 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 0.0143 0.0143 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5222 ( 10358 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1722 -40.1722 -40.1655 -40.1655 -40.1647 -40.1647 -40.1647 -40.1647 -32.8857 -32.8857 -32.8856 -32.8856 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1525 -19.1525 -19.1514 -19.1514 -19.1472 -19.1472 -19.1271 -19.1271 -18.6779 -18.6779 -18.6756 -18.6756 -18.6624 -18.6624 -18.6502 -18.6502 -18.6316 -18.6316 -18.5976 -18.5976 -18.5873 -18.5873 -18.5611 -18.5611 -5.1712 -5.1712 -5.1652 -5.1652 -5.1211 -5.1211 -5.1174 -5.1174 -5.0988 -5.0988 -5.0954 -5.0954 -5.0835 -5.0835 -5.0797 -5.0797 -4.7047 -4.7047 -4.6995 -4.6995 -4.6889 -4.6889 -4.6854 -4.6854 -4.6401 -4.6401 -4.6325 -4.6325 -4.6157 -4.6157 -4.6120 -4.6120 -4.5747 -4.5747 -4.5713 -4.5713 -4.5552 -4.5552 -4.5509 -4.5509 1.3841 1.3841 2.6167 2.6167 4.1546 4.1546 4.1631 4.1631 5.9586 5.9586 6.4874 6.4874 7.1689 7.1689 7.3668 7.3668 7.3775 7.3775 7.7009 7.7009 8.0765 8.0765 8.6542 8.6542 8.6636 8.6636 9.3850 9.3850 9.4178 9.4178 10.0950 10.0950 10.4968 10.4968 10.5093 10.5093 10.7477 10.7477 11.0158 11.0158 11.0330 11.0330 11.0635 11.0635 11.4565 11.4565 12.0047 12.0047 12.0180 12.0180 12.4238 12.4240 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 0.0701 0.0701 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7832 ( 10418 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1715 -40.1715 -40.1649 -40.1649 -40.1641 -40.1641 -40.1641 -40.1641 -32.8859 -32.8859 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5956 -32.5956 -32.5956 -32.5956 -19.1554 -19.1554 -19.1546 -19.1546 -19.1500 -19.1500 -19.1318 -19.1318 -18.6825 -18.6825 -18.6805 -18.6805 -18.6691 -18.6691 -18.6549 -18.6549 -18.6329 -18.6329 -18.6001 -18.6001 -18.5900 -18.5900 -18.5614 -18.5614 -5.1703 -5.1703 -5.1641 -5.1641 -5.1239 -5.1239 -5.1145 -5.1145 -5.1007 -5.1007 -5.0913 -5.0913 -5.0799 -5.0799 -5.0796 -5.0796 -4.7030 -4.7030 -4.7018 -4.7018 -4.6889 -4.6889 -4.6855 -4.6855 -4.6370 -4.6370 -4.6300 -4.6300 -4.6143 -4.6143 -4.6110 -4.6110 -4.5752 -4.5752 -4.5703 -4.5703 -4.5504 -4.5504 -4.5457 -4.5457 1.9731 1.9731 2.7552 2.7552 4.5350 4.5350 4.5387 4.5387 5.4280 5.4280 6.2144 6.2144 7.2584 7.2584 7.6099 7.6099 7.6704 7.6704 7.6745 7.6745 7.9978 7.9978 8.0146 8.0146 8.3569 8.3569 8.8522 8.8522 9.0076 9.0076 10.3649 10.3649 10.4743 10.4743 10.4874 10.4874 10.7547 10.7547 10.7597 10.7597 10.7754 10.7754 10.8335 10.8335 11.8370 11.8370 12.1790 12.1790 12.1803 12.1803 12.2644 12.2644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 10363 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1727 -40.1727 -40.1682 -40.1682 -40.1657 -40.1657 -40.1653 -40.1653 -32.8854 -32.8854 -32.8854 -32.8854 -32.5999 -32.5999 -32.5999 -32.5999 -32.5957 -32.5957 -32.5956 -32.5956 -19.1491 -19.1491 -19.1458 -19.1458 -19.1382 -19.1382 -19.1220 -19.1220 -18.6703 -18.6703 -18.6676 -18.6676 -18.6512 -18.6512 -18.6474 -18.6474 -18.6192 -18.6192 -18.5974 -18.5974 -18.5768 -18.5768 -18.5632 -18.5632 -5.1722 -5.1722 -5.1684 -5.1684 -5.1217 -5.1217 -5.1172 -5.1172 -5.1020 -5.1020 -5.0976 -5.0976 -5.0884 -5.0884 -5.0815 -5.0815 -4.7065 -4.7065 -4.6980 -4.6980 -4.6881 -4.6881 -4.6861 -4.6861 -4.6452 -4.6452 -4.6380 -4.6380 -4.6187 -4.6187 -4.6152 -4.6152 -4.5730 -4.5730 -4.5723 -4.5723 -4.5617 -4.5617 -4.5591 -4.5591 0.8521 0.8521 1.9803 1.9803 3.7600 3.7600 3.8077 3.8077 5.6717 5.6717 5.8036 5.8036 6.5194 6.5194 8.0008 8.0008 8.1822 8.1822 8.9306 8.9306 9.0030 9.0030 9.3423 9.3423 9.7087 9.7087 9.7616 9.7616 9.7942 9.7942 10.0480 10.0480 10.2039 10.2039 10.3556 10.3556 10.7252 10.7252 11.3379 11.3379 11.5250 11.5250 11.5682 11.5682 11.5802 11.5802 11.6785 11.6785 11.7369 11.7369 12.0206 12.0206 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 0.6335 0.6335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2611 ( 10349 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1723 -40.1723 -40.1679 -40.1679 -40.1653 -40.1653 -40.1649 -40.1649 -32.8855 -32.8855 -32.8855 -32.8855 -32.6000 -32.6000 -32.6000 -32.6000 -32.5956 -32.5956 -32.5956 -32.5956 -19.1504 -19.1504 -19.1473 -19.1473 -19.1398 -19.1398 -19.1242 -19.1242 -18.6722 -18.6722 -18.6698 -18.6698 -18.6543 -18.6543 -18.6485 -18.6485 -18.6222 -18.6222 -18.5997 -18.5997 -18.5787 -18.5787 -18.5638 -18.5638 -5.1716 -5.1716 -5.1676 -5.1676 -5.1209 -5.1209 -5.1181 -5.1181 -5.1001 -5.1001 -5.0974 -5.0974 -5.0869 -5.0869 -5.0811 -5.0811 -4.7061 -4.7061 -4.6981 -4.6981 -4.6883 -4.6883 -4.6861 -4.6861 -4.6433 -4.6433 -4.6366 -4.6366 -4.6176 -4.6176 -4.6145 -4.6145 -4.5731 -4.5731 -4.5727 -4.5727 -4.5596 -4.5596 -4.5567 -4.5567 1.0330 1.0330 2.0969 2.0969 3.8835 3.8835 3.8963 3.8963 5.8154 5.8154 5.9307 5.9307 6.6769 6.6769 8.0211 8.0211 8.2711 8.2711 8.4353 8.4353 8.5974 8.5974 9.0274 9.0274 9.2831 9.2831 9.4648 9.4648 9.8040 9.8040 10.0107 10.0107 10.2988 10.2988 10.5406 10.5406 10.5606 10.5606 10.8739 10.8739 11.2908 11.2908 11.3958 11.3958 11.8135 11.8135 11.8518 11.8518 11.9711 11.9711 12.1454 12.1454 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 0.9926 0.9926 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 k = 0.0000 0.2500 0.5222 ( 10389 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1714 -40.1714 -40.1671 -40.1671 -40.1645 -40.1645 -40.1641 -40.1641 -32.8857 -32.8857 -32.8856 -32.8856 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1537 -19.1537 -19.1509 -19.1509 -19.1436 -19.1436 -19.1296 -19.1296 -18.6773 -18.6773 -18.6751 -18.6751 -18.6619 -18.6619 -18.6525 -18.6525 -18.6266 -18.6266 -18.6039 -18.6039 -18.5822 -18.5822 -18.5649 -18.5649 -5.1703 -5.1703 -5.1660 -5.1660 -5.1211 -5.1211 -5.1178 -5.1178 -5.0984 -5.0984 -5.0958 -5.0958 -5.0830 -5.0830 -5.0801 -5.0801 -4.7051 -4.7051 -4.6992 -4.6992 -4.6884 -4.6884 -4.6860 -4.6860 -4.6392 -4.6392 -4.6335 -4.6335 -4.6156 -4.6156 -4.6130 -4.6130 -4.5742 -4.5742 -4.5720 -4.5720 -4.5540 -4.5540 -4.5510 -4.5510 1.5233 1.5233 2.3814 2.3814 4.1378 4.1378 4.1958 4.1958 6.1727 6.1727 6.2499 6.2499 6.8932 6.8932 7.1108 7.1108 7.7541 7.7541 8.2239 8.2239 8.4198 8.4198 8.6579 8.6579 8.7469 8.7469 9.1594 9.1594 9.3904 9.3904 9.7507 9.7507 10.5204 10.5204 10.6460 10.6460 10.6939 10.6939 10.7445 10.7445 10.9682 10.9682 10.9799 10.9799 11.7500 11.7500 12.0253 12.0253 12.0470 12.0470 12.2850 12.2850 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 0.0482 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7832 ( 10395 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1708 -40.1708 -40.1664 -40.1664 -40.1639 -40.1639 -40.1635 -40.1635 -32.8858 -32.8858 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5956 -32.5956 -32.5956 -32.5956 -19.1565 -19.1565 -19.1539 -19.1539 -19.1469 -19.1469 -19.1340 -19.1340 -18.6821 -18.6821 -18.6798 -18.6798 -18.6682 -18.6682 -18.6574 -18.6574 -18.6281 -18.6281 -18.6065 -18.6065 -18.5843 -18.5843 -18.5655 -18.5655 -5.1693 -5.1693 -5.1649 -5.1649 -5.1227 -5.1227 -5.1160 -5.1160 -5.0994 -5.0994 -5.0929 -5.0929 -5.0798 -5.0798 -5.0793 -5.0793 -4.7036 -4.7036 -4.7015 -4.7015 -4.6882 -4.6882 -4.6858 -4.6858 -4.6359 -4.6359 -4.6308 -4.6308 -4.6143 -4.6143 -4.6119 -4.6119 -4.5745 -4.5745 -4.5713 -4.5713 -4.5490 -4.5490 -4.5458 -4.5458 2.0762 2.0762 2.6371 2.6371 4.4259 4.4259 4.4991 4.4991 5.6248 5.6248 6.5251 6.5251 6.8594 6.8594 6.9671 6.9671 7.6448 7.6448 8.0116 8.0116 8.1383 8.1383 8.2742 8.2742 8.8169 8.8169 8.8845 8.8845 8.8915 8.8915 9.9276 9.9276 10.4607 10.4607 10.5348 10.5348 10.7021 10.7021 10.7189 10.7189 10.8757 10.8757 10.9021 10.9021 11.8917 11.8917 12.0666 12.0666 12.1567 12.1568 12.1789 12.1789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 10330 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1707 -40.1707 -40.1707 -40.1707 -40.1653 -40.1653 -40.1653 -40.1653 -32.8854 -32.8854 -32.8854 -32.8854 -32.5998 -32.5998 -32.5998 -32.5998 -32.5956 -32.5956 -32.5956 -32.5956 -19.1479 -19.1479 -19.1479 -19.1479 -19.1294 -19.1294 -19.1294 -19.1294 -18.6684 -18.6684 -18.6684 -18.6684 -18.6494 -18.6494 -18.6494 -18.6494 -18.6087 -18.6087 -18.6087 -18.6087 -18.5702 -18.5702 -18.5702 -18.5702 -5.1704 -5.1704 -5.1704 -5.1704 -5.1190 -5.1190 -5.1190 -5.1190 -5.1005 -5.1005 -5.1005 -5.1005 -5.0845 -5.0845 -5.0845 -5.0845 -4.7026 -4.7026 -4.7026 -4.7026 -4.6866 -4.6866 -4.6866 -4.6866 -4.6418 -4.6418 -4.6418 -4.6418 -4.6171 -4.6171 -4.6171 -4.6171 -4.5726 -4.5726 -4.5726 -4.5726 -4.5600 -4.5600 -4.5600 -4.5600 1.3228 1.3228 1.3228 1.3228 3.9428 3.9428 3.9428 3.9428 5.3434 5.3434 5.3434 5.3434 7.6841 7.6841 7.6841 7.6841 8.9704 8.9704 8.9704 8.9704 9.2424 9.2424 9.2424 9.2424 9.4241 9.4241 9.4241 9.4241 9.6633 9.6633 9.6633 9.6633 10.1391 10.1391 10.1391 10.1391 11.1477 11.1477 11.1477 11.1477 11.5764 11.5764 11.5764 11.5764 11.9099 11.9099 11.9099 11.9099 11.9706 11.9706 11.9706 11.9706 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 0.9996 0.9996 0.9996 0.9996 0.0042 0.0042 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2611 ( 10354 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1703 -40.1703 -40.1703 -40.1703 -40.1649 -40.1649 -40.1649 -40.1649 -32.8855 -32.8855 -32.8855 -32.8855 -32.6000 -32.6000 -32.6000 -32.6000 -32.5956 -32.5956 -32.5956 -32.5956 -19.1494 -19.1494 -19.1492 -19.1492 -19.1314 -19.1314 -19.1313 -19.1313 -18.6705 -18.6705 -18.6704 -18.6704 -18.6519 -18.6519 -18.6518 -18.6518 -18.6115 -18.6115 -18.6108 -18.6108 -18.5718 -18.5718 -18.5710 -18.5710 -5.1699 -5.1699 -5.1694 -5.1694 -5.1204 -5.1204 -5.1182 -5.1182 -5.0999 -5.0999 -5.0985 -5.0985 -5.0842 -5.0842 -5.0832 -5.0832 -4.7049 -4.7049 -4.6997 -4.6997 -4.6871 -4.6871 -4.6867 -4.6867 -4.6411 -4.6411 -4.6391 -4.6391 -4.6164 -4.6164 -4.6161 -4.6161 -4.5731 -4.5731 -4.5727 -4.5727 -4.5585 -4.5585 -4.5569 -4.5569 1.4832 1.4832 1.4833 1.4833 4.0125 4.0125 4.0154 4.0154 5.5237 5.5237 5.5295 5.5295 7.7911 7.7911 7.7920 7.7920 8.5198 8.5198 8.5306 8.5306 9.0048 9.0048 9.0297 9.0297 9.2518 9.2518 9.2547 9.2547 9.5083 9.5083 9.5138 9.5138 10.3055 10.3055 10.3201 10.3201 10.9119 10.9119 10.9145 10.9145 11.2093 11.2093 11.2108 11.2108 12.0167 12.0167 12.0172 12.0173 12.2288 12.2289 12.2364 12.2365 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 0.9993 0.9993 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5222 ( 10366 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1694 -40.1694 -40.1694 -40.1694 -40.1641 -40.1641 -40.1641 -40.1641 -32.8857 -32.8857 -32.8857 -32.8857 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1527 -19.1527 -19.1525 -19.1525 -19.1361 -19.1361 -19.1359 -19.1359 -18.6758 -18.6758 -18.6755 -18.6755 -18.6579 -18.6579 -18.6579 -18.6579 -18.6157 -18.6157 -18.6148 -18.6148 -18.5740 -18.5740 -18.5731 -18.5731 -5.1685 -5.1685 -5.1677 -5.1677 -5.1210 -5.1210 -5.1183 -5.1183 -5.0978 -5.0978 -5.0963 -5.0963 -5.0821 -5.0821 -5.0808 -5.0808 -4.7054 -4.7054 -4.6990 -4.6990 -4.6874 -4.6874 -4.6869 -4.6869 -4.6375 -4.6375 -4.6351 -4.6351 -4.6149 -4.6149 -4.6143 -4.6143 -4.5734 -4.5734 -4.5730 -4.5730 -4.5528 -4.5528 -4.5512 -4.5512 1.9051 1.9051 1.9054 1.9054 4.1966 4.1966 4.2012 4.2012 6.0227 6.0227 6.0337 6.0337 7.2411 7.2411 7.2425 7.2425 8.0350 8.0350 8.0366 8.0366 8.6073 8.6073 8.6170 8.6170 9.0944 9.0944 9.1036 9.1036 9.3831 9.3831 9.4046 9.4046 10.4472 10.4472 10.4611 10.4611 10.7369 10.7369 10.7480 10.7480 10.8864 10.8864 10.8865 10.8865 12.0376 12.0376 12.0391 12.0391 12.1238 12.1238 12.1255 12.1255 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 0.0795 0.0795 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7832 ( 10332 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1688 -40.1688 -40.1688 -40.1688 -40.1635 -40.1635 -40.1635 -40.1635 -32.8858 -32.8858 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5955 -32.5955 -32.5955 -32.5955 -19.1555 -19.1555 -19.1554 -19.1554 -19.1399 -19.1399 -19.1399 -19.1399 -18.6805 -18.6805 -18.6804 -18.6804 -18.6634 -18.6634 -18.6634 -18.6634 -18.6175 -18.6175 -18.6172 -18.6172 -18.5749 -18.5749 -18.5745 -18.5745 -5.1672 -5.1672 -5.1668 -5.1668 -5.1201 -5.1201 -5.1189 -5.1189 -5.0966 -5.0966 -5.0960 -5.0960 -5.0796 -5.0796 -5.0790 -5.0790 -4.7040 -4.7040 -4.7013 -4.7013 -4.6870 -4.6870 -4.6867 -4.6867 -4.6337 -4.6337 -4.6327 -4.6327 -4.6137 -4.6137 -4.6133 -4.6133 -4.5731 -4.5731 -4.5729 -4.5729 -4.5471 -4.5471 -4.5465 -4.5465 2.3454 2.3454 2.3457 2.3457 4.4100 4.4100 4.4131 4.4131 6.1742 6.1742 6.1786 6.1786 6.6645 6.6645 6.6691 6.6691 8.1734 8.1734 8.1739 8.1739 8.2170 8.2170 8.2195 8.2195 8.7647 8.7647 8.7660 8.7660 9.3554 9.3554 9.3602 9.3602 10.5501 10.5501 10.5582 10.5582 10.6792 10.6792 10.6876 10.6876 10.8424 10.8424 10.8436 10.8436 11.9896 11.9896 11.9916 11.9916 12.1640 12.1640 12.1643 12.1643 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 0.3978 0.3978 0.3168 0.3168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 10327 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1720 -40.1720 -40.1688 -40.1688 -40.1659 -40.1659 -40.1652 -40.1652 -32.8854 -32.8854 -32.8854 -32.8854 -32.5999 -32.5999 -32.5998 -32.5998 -32.5957 -32.5957 -32.5956 -32.5956 -19.1485 -19.1485 -19.1440 -19.1440 -19.1374 -19.1374 -19.1246 -19.1246 -18.6688 -18.6688 -18.6658 -18.6658 -18.6521 -18.6521 -18.6487 -18.6487 -18.6164 -18.6164 -18.6007 -18.6007 -18.5752 -18.5752 -18.5657 -18.5657 -5.1717 -5.1717 -5.1690 -5.1690 -5.1210 -5.1210 -5.1179 -5.1179 -5.1016 -5.1016 -5.0984 -5.0984 -5.0872 -5.0872 -5.0823 -5.0823 -4.7054 -4.7054 -4.6993 -4.6993 -4.6880 -4.6880 -4.6862 -4.6862 -4.6439 -4.6439 -4.6387 -4.6387 -4.6183 -4.6183 -4.6158 -4.6158 -4.5728 -4.5728 -4.5722 -4.5722 -4.5613 -4.5613 -4.5594 -4.5594 1.0067 1.0067 1.8579 1.8579 3.2934 3.2934 3.9143 3.9143 5.5748 5.5748 6.2181 6.2181 7.1381 7.1381 7.4464 7.4464 8.9047 8.9047 9.0220 9.0220 9.0441 9.0441 9.0615 9.0615 9.3948 9.3948 9.6038 9.6038 9.8186 9.8186 9.9511 9.9511 10.0879 10.0879 10.2460 10.2460 10.8565 10.8565 11.4327 11.4327 11.4333 11.4333 11.5544 11.5544 11.6433 11.6433 11.7149 11.7149 11.8363 11.8363 12.0790 12.0790 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 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2611 ( 10353 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1716 -40.1716 -40.1684 -40.1684 -40.1656 -40.1656 -40.1649 -40.1649 -32.8855 -32.8855 -32.8855 -32.8855 -32.6000 -32.6000 -32.6000 -32.6000 -32.5956 -32.5956 -32.5956 -32.5956 -19.1499 -19.1499 -19.1456 -19.1456 -19.1390 -19.1390 -19.1268 -19.1268 -18.6706 -18.6706 -18.6682 -18.6682 -18.6549 -18.6549 -18.6503 -18.6503 -18.6191 -18.6191 -18.6031 -18.6031 -18.5769 -18.5769 -18.5666 -18.5666 -5.1710 -5.1710 -5.1682 -5.1682 -5.1207 -5.1207 -5.1184 -5.1184 -5.1000 -5.1000 -5.0979 -5.0979 -5.0858 -5.0858 -5.0817 -5.0817 -4.7054 -4.7054 -4.6991 -4.6991 -4.6880 -4.6880 -4.6863 -4.6863 -4.6422 -4.6422 -4.6373 -4.6373 -4.6172 -4.6172 -4.6151 -4.6151 -4.5731 -4.5731 -4.5725 -4.5725 -4.5592 -4.5592 -4.5570 -4.5570 1.1814 1.1814 1.9825 1.9825 3.4392 3.4392 3.9893 3.9893 5.7554 5.7554 6.3251 6.3251 7.2326 7.2326 7.5449 7.5449 8.4530 8.4530 8.5816 8.5816 8.9166 8.9166 9.0207 9.0207 9.1992 9.1992 9.3212 9.3212 9.4142 9.4142 10.0539 10.0539 10.1928 10.1928 10.3991 10.3991 10.5095 10.5095 11.0412 11.0412 11.1797 11.1797 11.4262 11.4262 11.8705 11.8705 12.0147 12.0147 12.1050 12.1050 12.1849 12.1849 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 0.8913 0.8913 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5222 ( 10386 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1708 -40.1708 -40.1676 -40.1676 -40.1648 -40.1648 -40.1641 -40.1641 -32.8857 -32.8857 -32.8857 -32.8857 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1532 -19.1532 -19.1493 -19.1493 -19.1429 -19.1429 -19.1319 -19.1319 -18.6759 -18.6759 -18.6737 -18.6737 -18.6621 -18.6621 -18.6548 -18.6548 -18.6233 -18.6233 -18.6073 -18.6073 -18.5800 -18.5800 -18.5680 -18.5680 -5.1697 -5.1697 -5.1666 -5.1666 -5.1210 -5.1210 -5.1183 -5.1183 -5.0982 -5.0982 -5.0962 -5.0962 -5.0825 -5.0825 -5.0803 -5.0803 -4.7050 -4.7050 -4.6997 -4.6997 -4.6880 -4.6880 -4.6862 -4.6862 -4.6383 -4.6383 -4.6341 -4.6341 -4.6153 -4.6153 -4.6135 -4.6135 -4.5737 -4.5737 -4.5722 -4.5722 -4.5536 -4.5536 -4.5513 -4.5513 1.6512 1.6512 2.2937 2.2937 3.8199 3.8199 4.1883 4.1883 6.2308 6.2308 6.6102 6.6102 6.9028 6.9028 7.5587 7.5587 7.7496 7.7496 7.8392 7.8392 8.4409 8.4409 8.5833 8.5833 8.9373 8.9373 9.1582 9.1582 9.2433 9.2433 9.7373 9.7373 10.3811 10.3811 10.5465 10.5465 10.5659 10.5659 10.8263 10.8263 10.9453 10.9453 10.9855 10.9855 11.8886 11.8886 11.9798 11.9798 12.1146 12.1146 12.1270 12.1270 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 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 k = 0.2500 0.2500 0.7832 ( 10387 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1701 -40.1701 -40.1669 -40.1669 -40.1641 -40.1641 -40.1634 -40.1634 -32.8858 -32.8858 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5956 -32.5956 -32.5956 -32.5956 -19.1560 -19.1560 -19.1524 -19.1524 -19.1463 -19.1463 -19.1361 -19.1361 -18.6808 -18.6808 -18.6784 -18.6784 -18.6682 -18.6682 -18.6597 -18.6597 -18.6249 -18.6249 -18.6097 -18.6097 -18.5818 -18.5818 -18.5687 -18.5687 -5.1687 -5.1687 -5.1655 -5.1655 -5.1220 -5.1220 -5.1172 -5.1172 -5.0985 -5.0985 -5.0939 -5.0939 -5.0797 -5.0797 -5.0791 -5.0791 -4.7038 -4.7038 -4.7017 -4.7017 -4.6877 -4.6877 -4.6860 -4.6860 -4.6351 -4.6351 -4.6315 -4.6315 -4.6141 -4.6141 -4.6124 -4.6124 -4.5738 -4.5738 -4.5715 -4.5715 -4.5485 -4.5485 -4.5463 -4.5463 2.1694 2.1694 2.5866 2.5866 4.2154 4.2154 4.4161 4.4161 5.8113 5.8113 6.7508 6.7508 6.9232 6.9232 7.0636 7.0636 7.5685 7.5685 7.9233 7.9233 8.0977 8.0977 8.1940 8.1940 8.7758 8.7758 8.9118 8.9118 9.0390 9.0390 9.6591 9.6591 10.4782 10.4782 10.5641 10.5641 10.6530 10.6530 10.7105 10.7105 10.8683 10.8683 10.9354 10.9354 11.9385 11.9385 11.9998 11.9998 12.1285 12.1285 12.2413 12.2415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 10342 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1704 -40.1704 -40.1704 -40.1704 -40.1656 -40.1656 -40.1656 -40.1656 -32.8854 -32.8854 -32.8854 -32.8854 -32.5999 -32.5999 -32.5999 -32.5999 -32.5956 -32.5956 -32.5956 -32.5956 -19.1458 -19.1458 -19.1458 -19.1458 -19.1312 -19.1312 -19.1312 -19.1312 -18.6655 -18.6655 -18.6655 -18.6655 -18.6518 -18.6518 -18.6518 -18.6518 -18.6088 -18.6088 -18.6088 -18.6088 -18.5710 -18.5710 -18.5710 -18.5710 -5.1704 -5.1704 -5.1704 -5.1704 -5.1194 -5.1194 -5.1194 -5.1194 -5.1002 -5.1002 -5.1002 -5.1002 -5.0846 -5.0846 -5.0846 -5.0846 -4.7026 -4.7026 -4.7026 -4.7026 -4.6871 -4.6871 -4.6871 -4.6871 -4.6411 -4.6411 -4.6411 -4.6411 -4.6171 -4.6171 -4.6171 -4.6171 -4.5724 -4.5724 -4.5724 -4.5724 -4.5603 -4.5603 -4.5603 -4.5603 1.4217 1.4217 1.4217 1.4217 3.4318 3.4318 3.4318 3.4318 6.0343 6.0343 6.0343 6.0343 7.8124 7.8124 7.8124 7.8124 8.5082 8.5082 8.5082 8.5082 9.2838 9.2838 9.2838 9.2838 9.4366 9.4366 9.4366 9.4366 9.7370 9.7370 9.7370 9.7370 10.0296 10.0296 10.0296 10.0296 11.1691 11.1691 11.1691 11.1691 11.5997 11.5997 11.5997 11.5997 11.8391 11.8391 11.8391 11.8391 12.0102 12.0102 12.0102 12.0102 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 0.9923 0.9923 0.9923 0.9923 0.0017 0.0017 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2611 ( 10350 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1700 -40.1700 -40.1700 -40.1700 -40.1652 -40.1652 -40.1652 -40.1652 -32.8855 -32.8855 -32.8855 -32.8855 -32.6000 -32.6000 -32.6000 -32.6000 -32.5956 -32.5956 -32.5956 -32.5956 -19.1474 -19.1474 -19.1472 -19.1472 -19.1332 -19.1332 -19.1331 -19.1331 -18.6676 -18.6676 -18.6676 -18.6676 -18.6541 -18.6541 -18.6540 -18.6540 -18.6114 -18.6114 -18.6109 -18.6109 -18.5725 -18.5725 -18.5720 -18.5720 -5.1698 -5.1698 -5.1694 -5.1694 -5.1204 -5.1204 -5.1189 -5.1189 -5.0996 -5.0996 -5.0986 -5.0986 -5.0839 -5.0839 -5.0833 -5.0833 -4.7043 -4.7043 -4.7006 -4.7006 -4.6872 -4.6872 -4.6870 -4.6870 -4.6403 -4.6403 -4.6388 -4.6388 -4.6163 -4.6163 -4.6161 -4.6161 -4.5728 -4.5728 -4.5725 -4.5725 -4.5585 -4.5585 -4.5574 -4.5574 1.5762 1.5762 1.5764 1.5764 3.5523 3.5523 3.5535 3.5535 6.1698 6.1698 6.1736 6.1736 7.8800 7.8800 7.8823 7.8823 8.4668 8.4668 8.4755 8.4755 8.6548 8.6548 8.6667 8.6667 9.1863 9.1863 9.1987 9.1987 9.7529 9.7529 9.7642 9.7642 10.1081 10.1081 10.1143 10.1143 10.9199 10.9199 10.9210 10.9210 11.2409 11.2409 11.2412 11.2412 12.0880 12.0880 12.0899 12.0899 12.1195 12.1195 12.1235 12.1235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5222 ( 10364 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1692 -40.1692 -40.1692 -40.1692 -40.1644 -40.1644 -40.1644 -40.1644 -32.8857 -32.8857 -32.8857 -32.8857 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1509 -19.1509 -19.1507 -19.1507 -19.1377 -19.1377 -19.1376 -19.1376 -18.6733 -18.6733 -18.6731 -18.6731 -18.6598 -18.6598 -18.6598 -18.6598 -18.6155 -18.6155 -18.6148 -18.6148 -18.5748 -18.5748 -18.5741 -18.5741 -5.1684 -5.1684 -5.1679 -5.1679 -5.1208 -5.1208 -5.1189 -5.1189 -5.0978 -5.0978 -5.0967 -5.0967 -5.0817 -5.0817 -5.0808 -5.0808 -4.7048 -4.7048 -4.7002 -4.7002 -4.6872 -4.6872 -4.6868 -4.6868 -4.6369 -4.6369 -4.6351 -4.6351 -4.6147 -4.6147 -4.6143 -4.6143 -4.5729 -4.5729 -4.5726 -4.5726 -4.5529 -4.5529 -4.5518 -4.5518 1.9799 1.9799 1.9801 1.9801 3.8631 3.8631 3.8654 3.8654 6.5338 6.5338 6.5426 6.5426 7.3252 7.3252 7.3297 7.3297 8.0981 8.0981 8.1027 8.1027 8.4425 8.4425 8.4491 8.4491 8.7021 8.7021 8.7065 8.7065 9.5488 9.5488 9.5597 9.5597 10.3599 10.3599 10.3635 10.3635 10.7501 10.7501 10.7514 10.7514 10.8852 10.8852 10.8893 10.8893 11.9934 11.9934 11.9947 11.9947 12.2048 12.2048 12.2062 12.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7832 ( 10364 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1685 -40.1685 -40.1685 -40.1685 -40.1638 -40.1638 -40.1638 -40.1638 -32.8858 -32.8858 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5955 -32.5955 -32.5955 -32.5955 -19.1538 -19.1538 -19.1537 -19.1537 -19.1414 -19.1414 -19.1414 -19.1414 -18.6783 -18.6783 -18.6782 -18.6782 -18.6651 -18.6651 -18.6651 -18.6651 -18.6173 -18.6173 -18.6171 -18.6171 -18.5758 -18.5758 -18.5756 -18.5756 -5.1672 -5.1672 -5.1669 -5.1669 -5.1202 -5.1202 -5.1193 -5.1193 -5.0965 -5.0965 -5.0961 -5.0961 -5.0795 -5.0795 -5.0790 -5.0790 -4.7039 -4.7039 -4.7019 -4.7019 -4.6868 -4.6868 -4.6866 -4.6866 -4.6335 -4.6335 -4.6328 -4.6328 -4.6136 -4.6136 -4.6133 -4.6133 -4.5725 -4.5725 -4.5724 -4.5724 -4.5475 -4.5475 -4.5471 -4.5471 2.3954 2.3954 2.3956 2.3956 4.1893 4.1893 4.1910 4.1910 6.3070 6.3070 6.3088 6.3088 7.1193 7.1193 7.1264 7.1264 7.8127 7.8127 7.8159 7.8159 8.2093 8.2093 8.2111 8.2111 8.7740 8.7740 8.7760 8.7760 9.1564 9.1564 9.1624 9.1624 10.5534 10.5534 10.5571 10.5571 10.6912 10.6912 10.6929 10.6929 10.8634 10.8634 10.8658 10.8658 11.9878 11.9878 11.9910 11.9910 12.1975 12.1975 12.1998 12.1998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10336 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1700 -40.1700 -40.1700 -40.1700 -40.1659 -40.1659 -40.1659 -40.1659 -32.8854 -32.8854 -32.8854 -32.8854 -32.5999 -32.5999 -32.5999 -32.5999 -32.5956 -32.5956 -32.5956 -32.5956 -19.1430 -19.1430 -19.1430 -19.1430 -19.1338 -19.1338 -19.1338 -19.1338 -18.6597 -18.6597 -18.6597 -18.6597 -18.6569 -18.6569 -18.6569 -18.6569 -18.6088 -18.6088 -18.6088 -18.6088 -18.5718 -18.5718 -18.5718 -18.5718 -5.1703 -5.1703 -5.1703 -5.1703 -5.1199 -5.1199 -5.1199 -5.1199 -5.0998 -5.0998 -5.0998 -5.0998 -5.0848 -5.0848 -5.0848 -5.0848 -4.7024 -4.7024 -4.7024 -4.7024 -4.6875 -4.6875 -4.6875 -4.6875 -4.6403 -4.6403 -4.6403 -4.6403 -4.6172 -4.6172 -4.6172 -4.6172 -4.5722 -4.5722 -4.5722 -4.5722 -4.5605 -4.5605 -4.5605 -4.5605 1.5476 1.5476 1.5476 1.5476 3.0483 3.0483 3.0483 3.0483 6.7245 6.7245 6.7245 6.7245 7.6950 7.6950 7.6950 7.6950 8.5265 8.5265 8.5265 8.5265 9.0073 9.0073 9.0073 9.0073 9.3387 9.3387 9.3387 9.3387 9.7905 9.7905 9.7905 9.7905 9.9110 9.9110 9.9110 9.9110 11.2244 11.2244 11.2244 11.2244 11.5765 11.5765 11.5765 11.5765 11.8008 11.8008 11.8008 11.8008 12.0896 12.0896 12.0896 12.0896 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 0.6932 0.6932 0.6932 0.6932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2611 ( 10356 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1697 -40.1697 -40.1697 -40.1697 -40.1656 -40.1656 -40.1656 -40.1656 -32.8855 -32.8855 -32.8855 -32.8855 -32.6000 -32.6000 -32.6000 -32.6000 -32.5956 -32.5956 -32.5956 -32.5956 -19.1446 -19.1446 -19.1446 -19.1446 -19.1357 -19.1357 -19.1357 -19.1357 -18.6627 -18.6627 -18.6627 -18.6627 -18.6584 -18.6584 -18.6584 -18.6584 -18.6111 -18.6111 -18.6111 -18.6111 -18.5731 -18.5731 -18.5731 -18.5731 -5.1696 -5.1696 -5.1696 -5.1696 -5.1200 -5.1200 -5.1200 -5.1200 -5.0991 -5.0991 -5.0991 -5.0991 -5.0835 -5.0835 -5.0835 -5.0835 -4.7026 -4.7026 -4.7026 -4.7026 -4.6872 -4.6872 -4.6872 -4.6872 -4.6389 -4.6389 -4.6389 -4.6389 -4.6163 -4.6163 -4.6163 -4.6163 -4.5724 -4.5724 -4.5724 -4.5724 -4.5582 -4.5582 -4.5582 -4.5582 1.6931 1.6931 1.6931 1.6931 3.1960 3.1960 3.1960 3.1960 6.8742 6.8742 6.8742 6.8742 7.6616 7.6616 7.6616 7.6616 8.5175 8.5175 8.5175 8.5175 8.6575 8.6575 8.6575 8.6575 9.0305 9.0305 9.0305 9.0305 9.4976 9.4976 9.4976 9.4976 10.2024 10.2024 10.2024 10.2024 11.0646 11.0646 11.0646 11.0646 11.0782 11.0782 11.0782 11.0782 12.0197 12.0197 12.0197 12.0197 12.2061 12.2061 12.2061 12.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5222 ( 10360 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1688 -40.1688 -40.1688 -40.1688 -40.1648 -40.1648 -40.1648 -40.1648 -32.8857 -32.8857 -32.8857 -32.8857 -32.6004 -32.6004 -32.6004 -32.6004 -32.5956 -32.5956 -32.5956 -32.5956 -19.1483 -19.1483 -19.1483 -19.1483 -19.1399 -19.1399 -19.1399 -19.1399 -18.6695 -18.6695 -18.6695 -18.6695 -18.6630 -18.6630 -18.6630 -18.6630 -18.6150 -18.6150 -18.6150 -18.6150 -18.5754 -18.5754 -18.5754 -18.5754 -5.1681 -5.1681 -5.1681 -5.1681 -5.1201 -5.1201 -5.1201 -5.1201 -5.0975 -5.0975 -5.0975 -5.0975 -5.0809 -5.0809 -5.0809 -5.0809 -4.7029 -4.7029 -4.7029 -4.7029 -4.6868 -4.6868 -4.6868 -4.6868 -4.6357 -4.6357 -4.6357 -4.6357 -4.6145 -4.6145 -4.6145 -4.6145 -4.5723 -4.5723 -4.5723 -4.5723 -4.5527 -4.5527 -4.5527 -4.5527 2.0700 2.0700 2.0700 2.0700 3.5849 3.5849 3.5849 3.5849 7.2117 7.2117 7.2117 7.2117 7.2999 7.2999 7.2999 7.2999 8.0795 8.0795 8.0795 8.0795 8.2493 8.2493 8.2493 8.2493 8.4876 8.4876 8.4876 8.4876 9.4855 9.4855 9.4855 9.4855 10.4386 10.4386 10.4386 10.4386 10.5513 10.5513 10.5513 10.5513 10.9374 10.9374 10.9374 10.9374 12.0730 12.0730 12.0730 12.0730 12.2888 12.2888 12.2888 12.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7832 ( 10372 PWs) bands (ev): -65.9460 -65.9460 -65.9460 -65.9460 -40.1682 -40.1682 -40.1682 -40.1682 -40.1641 -40.1641 -40.1641 -40.1641 -32.8858 -32.8858 -32.8858 -32.8858 -32.6007 -32.6007 -32.6007 -32.6007 -32.5956 -32.5956 -32.5956 -32.5956 -19.1515 -19.1515 -19.1515 -19.1515 -19.1435 -19.1435 -19.1435 -19.1435 -18.6752 -18.6752 -18.6752 -18.6752 -18.6677 -18.6677 -18.6677 -18.6677 -18.6170 -18.6170 -18.6170 -18.6170 -18.5767 -18.5767 -18.5767 -18.5767 -5.1671 -5.1671 -5.1671 -5.1671 -5.1200 -5.1200 -5.1200 -5.1200 -5.0962 -5.0962 -5.0962 -5.0962 -5.0792 -5.0792 -5.0792 -5.0792 -4.7031 -4.7031 -4.7031 -4.7031 -4.6866 -4.6866 -4.6866 -4.6866 -4.6330 -4.6330 -4.6330 -4.6330 -4.6134 -4.6134 -4.6134 -4.6134 -4.5719 -4.5719 -4.5719 -4.5719 -4.5478 -4.5478 -4.5478 -4.5478 2.4525 2.4525 2.4525 2.4525 3.9951 3.9951 3.9951 3.9951 6.5121 6.5121 6.5121 6.5121 7.3680 7.3680 7.3680 7.3680 8.0090 8.0090 8.0090 8.0090 8.0218 8.0218 8.0218 8.0218 8.4507 8.4507 8.4507 8.4507 9.0379 9.0379 9.0379 9.0379 10.4966 10.4966 10.4966 10.4966 10.7027 10.7027 10.7027 10.7027 10.9160 10.9160 10.9160 10.9160 12.0407 12.0407 12.0407 12.0407 12.1367 12.1367 12.1367 12.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3498 ev ! total energy = -1329.41850523 Ry Harris-Foulkes estimate = -1329.41850523 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -741.89414662 Ry hartree contribution = 437.30825604 Ry xc contribution = -279.27249734 Ry ewald contribution = -745.55980077 Ry smearing contrib. (-TS) = -0.00031654 Ry convergence has been achieved in 9 iterations Writing output data file MgxScGax2.save init_run : 5.90s CPU 6.05s WALL ( 1 calls) electrons : 205.22s CPU 207.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.43s CPU 5.50s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 182.53s CPU 184.19s WALL ( 10 calls) sum_band : 21.36s CPU 21.63s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.08s WALL ( 10 calls) newd : 1.27s CPU 1.30s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.17s WALL ( 504 calls) cegterg : 179.41s CPU 181.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.55s WALL ( 240 calls) addusdens : 0.74s CPU 0.75s WALL ( 10 calls) Called by *egterg: h_psi : 101.43s CPU 102.77s WALL ( 1462 calls) s_psi : 7.63s CPU 7.67s WALL ( 1462 calls) g_psi : 0.12s CPU 0.12s WALL ( 1198 calls) cdiaghg : 58.61s CPU 58.62s WALL ( 1414 calls) cegterg:over : 7.14s CPU 7.11s WALL ( 1198 calls) cegterg:upda : 4.43s CPU 4.65s WALL ( 1198 calls) cegterg:last : 1.52s CPU 1.50s WALL ( 240 calls) cdiaghg:chol : 2.70s CPU 2.62s WALL ( 1414 calls) cdiaghg:inve : 1.98s CPU 2.04s WALL ( 1414 calls) cdiaghg:para : 4.42s CPU 4.28s WALL ( 2828 calls) Called by h_psi: h_psi:vloc : 87.50s CPU 88.75s WALL ( 1462 calls) h_psi:vnl : 13.76s CPU 13.84s WALL ( 1462 calls) add_vuspsi : 7.50s CPU 7.55s WALL ( 1462 calls) General routines calbec : 8.44s CPU 8.42s WALL ( 1702 calls) fft : 0.23s CPU 0.21s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 98.47s CPU 100.19s WALL ( 457972 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 62.98s CPU 63.92s WALL ( 458356 calls) PWSCF : 3m41.81s CPU 3m46.37s WALL This run was terminated on: 21:28:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=