Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:24 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 Zn.rel-pbe-dn-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 25 25 7 3389 3389 484 Max 26 26 9 3410 3410 507 Sum 1813 1813 511 244557 244557 35703 bravais-lattice index = 14 lattice parameter (alat) = 8.0257 a.u. unit-cell volume = 1733.8230 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.025666 celldm(2)= 1.000000 celldm(3)= 3.872851 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 3.872851 ) 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 0.258208 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0860692), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0860692), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0860692), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0860692), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0860692), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0860692), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0860692), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0860692), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0860692), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0860692), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0860692), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0860692), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0860692), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0860692), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0860692), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0860692), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0860692), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0860692), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0860692), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 244557 G-vectors FFT dimensions: ( 54, 54, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 862, 106) NL pseudopotentials 2.53 Mb ( 431, 384) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3391) G-vector shells 0.01 Mb ( 1644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.58 Mb ( 862, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.24 Mb ( 384, 2, 106) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.94725, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 19.2 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.37E-04, avg # of iterations = 5.8 total cpu time spent up to now is 86.9 secs total energy = -758.13414420 Ry Harris-Foulkes estimate = -758.24695865 Ry estimated scf accuracy < 0.21711421 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 5.4 total cpu time spent up to now is 125.8 secs total energy = -758.12889842 Ry Harris-Foulkes estimate = -758.22717781 Ry estimated scf accuracy < 0.17976737 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 6.4 total cpu time spent up to now is 165.9 secs total energy = -758.06907064 Ry Harris-Foulkes estimate = -758.29975205 Ry estimated scf accuracy < 1.48997826 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 5.6 total cpu time spent up to now is 201.9 secs total energy = -758.19196354 Ry Harris-Foulkes estimate = -758.19751109 Ry estimated scf accuracy < 0.01698482 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 5.9 total cpu time spent up to now is 238.9 secs total energy = -758.19475922 Ry Harris-Foulkes estimate = -758.19584351 Ry estimated scf accuracy < 0.00269620 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 4.5 total cpu time spent up to now is 276.0 secs total energy = -758.19520871 Ry Harris-Foulkes estimate = -758.19522362 Ry estimated scf accuracy < 0.00003697 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 3.7 total cpu time spent up to now is 313.2 secs total energy = -758.19522712 Ry Harris-Foulkes estimate = -758.19523081 Ry estimated scf accuracy < 0.00000745 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 2.5 total cpu time spent up to now is 345.5 secs total energy = -758.19522867 Ry Harris-Foulkes estimate = -758.19523055 Ry estimated scf accuracy < 0.00000519 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 2.1 total cpu time spent up to now is 373.2 secs total energy = -758.19522943 Ry Harris-Foulkes estimate = -758.19522967 Ry estimated scf accuracy < 0.00000059 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-10, avg # of iterations = 2.7 total cpu time spent up to now is 404.4 secs total energy = -758.19522954 Ry Harris-Foulkes estimate = -758.19522956 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-11, avg # of iterations = 2.8 total cpu time spent up to now is 435.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30539 PWs) bands (ev): -40.8826 -40.8826 -40.8599 -40.8599 -40.8472 -40.8472 -40.8471 -40.8471 -40.7407 -40.7407 -40.7406 -40.7406 -40.7377 -40.7377 -40.7148 -40.7148 -4.0368 -4.0368 -3.8828 -3.8828 -3.8828 -3.8828 -3.7134 -3.7134 -2.2453 -2.2453 -2.2422 -2.2422 -2.2353 -2.2353 -2.2280 -2.2280 -2.0168 -2.0168 -1.9990 -1.9990 -1.9951 -1.9951 -1.9780 -1.9780 -1.9341 -1.9341 -1.9279 -1.9279 -1.9252 -1.9252 -1.9135 -1.9135 -1.7328 -1.7328 -1.7253 -1.7253 -1.7190 -1.7190 -1.6997 -1.6997 -1.6589 -1.6589 -1.5946 -1.5946 -1.5934 -1.5934 -1.4621 -1.4621 1.4958 1.4958 2.6218 2.6218 2.6253 2.6253 4.4576 4.4576 5.6491 5.6491 5.6689 5.6689 5.6858 5.6858 5.7099 5.7099 5.7148 5.7148 5.7251 5.7251 5.7408 5.7408 5.7538 5.7538 6.9163 6.9163 7.0906 7.0906 7.2528 7.2528 7.2632 7.2632 7.5395 7.5395 7.8781 7.8781 7.8814 7.8814 7.9145 7.9145 7.9159 7.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0861 ( 30556 PWs) bands (ev): -40.8826 -40.8826 -40.8599 -40.8599 -40.8472 -40.8472 -40.8472 -40.8472 -40.7407 -40.7407 -40.7406 -40.7406 -40.7377 -40.7377 -40.7148 -40.7148 -4.0181 -4.0181 -3.9591 -3.9591 -3.8042 -3.8042 -3.7344 -3.7344 -2.2451 -2.2451 -2.2425 -2.2425 -2.2351 -2.2351 -2.2280 -2.2280 -2.0148 -2.0148 -2.0052 -2.0052 -1.9903 -1.9903 -1.9787 -1.9787 -1.9338 -1.9338 -1.9287 -1.9287 -1.9246 -1.9246 -1.9135 -1.9135 -1.7317 -1.7317 -1.7276 -1.7276 -1.7176 -1.7176 -1.6999 -1.6999 -1.6525 -1.6525 -1.6310 -1.6310 -1.5455 -1.5455 -1.4815 -1.4815 1.6329 1.6329 2.0382 2.0382 3.3319 3.3319 4.0838 4.0838 5.6556 5.6556 5.6776 5.6776 5.6871 5.6871 5.6946 5.6946 5.7146 5.7146 5.7217 5.7217 5.7337 5.7337 5.7621 5.7621 7.0365 7.0365 7.1340 7.1340 7.3691 7.3691 7.4922 7.4922 7.5064 7.5064 7.8717 7.8717 7.9173 7.9173 7.9571 7.9571 7.9720 7.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0000 ( 30535 PWs) bands (ev): -40.8820 -40.8820 -40.8605 -40.8605 -40.8471 -40.8471 -40.8470 -40.8470 -40.7408 -40.7408 -40.7407 -40.7407 -40.7371 -40.7371 -40.7154 -40.7154 -3.9336 -3.9336 -3.7828 -3.7828 -3.7825 -3.7825 -3.6176 -3.6176 -2.2372 -2.2372 -2.2345 -2.2345 -2.2271 -2.2271 -2.2207 -2.2207 -2.0256 -2.0256 -2.0075 -2.0075 -1.9977 -1.9977 -1.9762 -1.9762 -1.9290 -1.9290 -1.9174 -1.9174 -1.9109 -1.9109 -1.8986 -1.8986 -1.7384 -1.7384 -1.7298 -1.7298 -1.7239 -1.7239 -1.7035 -1.7035 -1.6560 -1.6560 -1.5896 -1.5896 -1.5874 -1.5874 -1.4558 -1.4558 1.6088 1.6088 2.7117 2.7117 2.7163 2.7163 4.3224 4.3224 4.4705 4.4705 4.5401 4.5401 4.5754 4.5754 4.7590 4.7590 5.0145 5.0145 5.2712 5.2712 5.2730 5.2730 5.5773 5.5773 6.9730 6.9730 7.4153 7.4153 7.4523 7.4523 7.4602 7.4602 7.8714 7.8714 8.4440 8.4441 8.5463 8.5465 8.5650 8.5651 8.6178 8.6187 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0861 ( 30550 PWs) bands (ev): -40.8820 -40.8820 -40.8605 -40.8605 -40.8470 -40.8470 -40.8470 -40.8470 -40.7408 -40.7408 -40.7407 -40.7407 -40.7371 -40.7371 -40.7154 -40.7154 -3.9151 -3.9151 -3.8574 -3.8574 -3.7059 -3.7059 -3.6381 -3.6381 -2.2370 -2.2370 -2.2347 -2.2347 -2.2270 -2.2270 -2.2207 -2.2207 -2.0249 -2.0249 -2.0092 -2.0092 -1.9967 -1.9967 -1.9762 -1.9762 -1.9290 -1.9290 -1.9174 -1.9174 -1.9108 -1.9108 -1.8986 -1.8986 -1.7372 -1.7372 -1.7326 -1.7326 -1.7220 -1.7220 -1.7038 -1.7038 -1.6494 -1.6494 -1.6263 -1.6263 -1.5398 -1.5398 -1.4746 -1.4746 1.7431 1.7431 2.1408 2.1408 3.4030 3.4030 4.1212 4.1212 4.3718 4.3718 4.4451 4.4451 4.6442 4.6442 4.7348 4.7348 5.0453 5.0453 5.1413 5.1413 5.4132 5.4132 5.5361 5.5361 7.2950 7.2950 7.3954 7.3954 7.4277 7.4277 7.5000 7.5000 7.9316 7.9316 8.3704 8.3704 8.4410 8.4411 8.4603 8.4603 8.6382 8.6382 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 0.9980 0.9980 0.0572 0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0000 ( 30577 PWs) bands (ev): -40.8802 -40.8802 -40.8622 -40.8622 -40.8467 -40.8467 -40.8466 -40.8466 -40.7410 -40.7410 -40.7409 -40.7409 -40.7354 -40.7354 -40.7171 -40.7171 -3.6417 -3.6417 -3.5043 -3.5043 -3.5038 -3.5038 -3.3571 -3.3571 -2.2120 -2.2120 -2.2080 -2.2080 -2.2009 -2.2009 -2.1957 -2.1957 -2.0376 -2.0376 -2.0220 -2.0220 -2.0000 -2.0000 -1.9814 -1.9814 -1.8950 -1.8950 -1.8833 -1.8833 -1.8763 -1.8763 -1.8639 -1.8639 -1.7506 -1.7506 -1.7398 -1.7398 -1.7347 -1.7347 -1.7123 -1.7123 -1.6441 -1.6441 -1.5699 -1.5699 -1.5661 -1.5661 -1.4307 -1.4307 1.9348 1.9348 2.6135 2.6135 2.7295 2.7295 2.7851 2.7851 3.1480 3.1480 3.1912 3.1912 3.2396 3.2396 4.2612 4.2612 4.5675 4.5675 4.5685 4.5685 4.5978 4.5978 4.9638 4.9638 6.9167 6.9167 7.0802 7.0802 7.0973 7.0973 7.1864 7.1864 7.9395 7.9395 8.0064 8.0064 8.7403 8.7403 8.7576 8.7576 9.2515 9.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0861 ( 30586 PWs) bands (ev): -40.8802 -40.8802 -40.8622 -40.8622 -40.8467 -40.8467 -40.8466 -40.8466 -40.7410 -40.7410 -40.7410 -40.7410 -40.7354 -40.7354 -40.7171 -40.7171 -3.6246 -3.6246 -3.5722 -3.5722 -3.4350 -3.4350 -3.3752 -3.3752 -2.2120 -2.2120 -2.2080 -2.2080 -2.2009 -2.2009 -2.1957 -2.1957 -2.0374 -2.0374 -2.0222 -2.0222 -2.0000 -2.0000 -1.9814 -1.9814 -1.8950 -1.8950 -1.8833 -1.8833 -1.8762 -1.8762 -1.8639 -1.8639 -1.7491 -1.7491 -1.7437 -1.7437 -1.7317 -1.7317 -1.7129 -1.7129 -1.6369 -1.6369 -1.6089 -1.6089 -1.5173 -1.5173 -1.4486 -1.4486 2.0513 2.0513 2.3886 2.3886 2.6784 2.6784 2.7848 2.7848 3.0781 3.0781 3.1549 3.1549 3.7263 3.7263 4.2954 4.2954 4.3203 4.3203 4.4112 4.4112 4.7438 4.7438 4.9079 4.9079 6.9625 6.9625 7.0236 7.0236 7.1644 7.1644 7.1960 7.1960 7.9347 7.9347 8.2202 8.2202 8.4514 8.4514 9.0856 9.0856 9.3391 9.3391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30616 PWs) bands (ev): -40.8777 -40.8777 -40.8646 -40.8646 -40.8462 -40.8462 -40.8462 -40.8462 -40.7413 -40.7413 -40.7412 -40.7412 -40.7328 -40.7328 -40.7196 -40.7196 -3.2408 -3.2408 -3.1409 -3.1409 -3.1403 -3.1403 -3.0397 -3.0397 -2.1658 -2.1658 -2.1531 -2.1531 -2.1505 -2.1505 -2.1377 -2.1377 -2.0380 -2.0380 -2.0235 -2.0235 -1.9935 -1.9935 -1.9772 -1.9772 -1.8325 -1.8325 -1.8246 -1.8246 -1.8203 -1.8203 -1.8085 -1.8085 -1.7585 -1.7585 -1.7469 -1.7469 -1.7423 -1.7423 -1.7195 -1.7195 -1.6010 -1.6010 -1.5069 -1.5069 -1.5020 -1.5020 -1.3575 -1.3575 1.2045 1.2045 1.4150 1.4150 1.4204 1.4204 1.7776 1.7776 2.4947 2.4947 3.4924 3.4924 3.4940 3.4940 3.6983 3.6983 4.0198 4.0198 4.0206 4.0206 4.4397 4.4397 4.5105 4.5105 6.6496 6.6496 6.7130 6.7130 6.7970 6.7970 7.0175 7.0175 7.0727 7.0727 7.6220 7.6220 7.6287 7.6287 8.3091 8.3091 8.8319 8.8319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0861 ( 30574 PWs) bands (ev): -40.8777 -40.8777 -40.8646 -40.8646 -40.8462 -40.8462 -40.8462 -40.8462 -40.7413 -40.7413 -40.7412 -40.7412 -40.7328 -40.7328 -40.7196 -40.7196 -3.2277 -3.2277 -3.1900 -3.1900 -3.0923 -3.0923 -3.0517 -3.0517 -2.1658 -2.1658 -2.1531 -2.1531 -2.1505 -2.1505 -2.1377 -2.1377 -2.0379 -2.0379 -2.0236 -2.0236 -1.9936 -1.9936 -1.9771 -1.9771 -1.8324 -1.8324 -1.8251 -1.8251 -1.8197 -1.8197 -1.8086 -1.8086 -1.7571 -1.7571 -1.7511 -1.7511 -1.7390 -1.7390 -1.7201 -1.7201 -1.5918 -1.5918 -1.5535 -1.5535 -1.4475 -1.4475 -1.3749 -1.3749 1.2219 1.2219 1.3105 1.3105 1.5502 1.5502 1.7202 1.7202 2.6389 2.6389 3.0038 3.0038 3.7350 3.7350 3.8560 3.8560 4.0014 4.0014 4.2048 4.2048 4.3805 4.3805 4.3849 4.3849 6.5897 6.5897 6.6050 6.6050 6.8848 6.8848 6.9870 6.9870 7.1063 7.1063 7.2693 7.2693 8.1450 8.1450 8.5296 8.5296 8.9959 8.9959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0000 ( 30606 PWs) bands (ev): -40.8753 -40.8753 -40.8669 -40.8669 -40.8459 -40.8459 -40.8459 -40.8459 -40.7415 -40.7415 -40.7414 -40.7414 -40.7304 -40.7304 -40.7219 -40.7219 -2.9275 -2.9275 -2.8934 -2.8934 -2.8930 -2.8930 -2.8606 -2.8606 -2.1213 -2.1213 -2.1083 -2.1083 -2.1055 -2.1055 -2.0923 -2.0923 -1.9982 -1.9982 -1.9860 -1.9860 -1.9775 -1.9775 -1.9638 -1.9638 -1.7806 -1.7806 -1.7694 -1.7694 -1.7639 -1.7639 -1.7532 -1.7532 -1.7468 -1.7468 -1.7410 -1.7410 -1.7353 -1.7353 -1.7194 -1.7194 -1.4037 -1.4037 -1.3145 -1.3145 -1.3123 -1.3123 -1.2226 -1.2226 0.2072 0.2072 0.3953 0.3953 0.3965 0.3965 0.7593 0.7593 3.1754 3.1754 3.4012 3.4012 3.7282 3.7282 3.7288 3.7288 3.8888 3.8888 3.8984 3.8984 3.9961 3.9961 4.1556 4.1556 6.3090 6.3090 6.3561 6.3561 6.6360 6.6360 6.7503 6.7503 6.9327 6.9327 7.0122 7.0122 7.0248 7.0248 8.6040 8.6040 8.7913 8.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132 0.0861 ( 30586 PWs) bands (ev): -40.8753 -40.8753 -40.8669 -40.8669 -40.8459 -40.8459 -40.8459 -40.8459 -40.7415 -40.7415 -40.7414 -40.7414 -40.7304 -40.7304 -40.7219 -40.7219 -2.9228 -2.9228 -2.9098 -2.9098 -2.8781 -2.8781 -2.8639 -2.8639 -2.1212 -2.1212 -2.1090 -2.1090 -2.1050 -2.1050 -2.0923 -2.0923 -1.9981 -1.9981 -1.9861 -1.9861 -1.9776 -1.9776 -1.9638 -1.9638 -1.7800 -1.7800 -1.7711 -1.7711 -1.7626 -1.7626 -1.7536 -1.7536 -1.7464 -1.7464 -1.7416 -1.7416 -1.7344 -1.7344 -1.7199 -1.7199 -1.3932 -1.3932 -1.3557 -1.3557 -1.2735 -1.2735 -1.2305 -1.2305 0.2194 0.2194 0.2966 0.2966 0.5324 0.5324 0.7038 0.7038 3.2952 3.2952 3.4382 3.4382 3.5620 3.5620 3.5874 3.5874 3.9158 3.9158 4.0258 4.0258 4.0489 4.0489 4.0959 4.0959 6.2641 6.2641 6.4112 6.4112 6.6384 6.6384 6.6827 6.6827 6.9281 6.9281 6.9528 6.9528 7.3648 7.3648 8.1170 8.1170 8.7742 8.7742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 30569 PWs) bands (ev): -40.8808 -40.8808 -40.8616 -40.8616 -40.8468 -40.8468 -40.8467 -40.8467 -40.7409 -40.7409 -40.7409 -40.7409 -40.7359 -40.7359 -40.7166 -40.7166 -3.7354 -3.7354 -3.5940 -3.5940 -3.5909 -3.5909 -3.4386 -3.4386 -2.2256 -2.2256 -2.2156 -2.2156 -2.2126 -2.2126 -2.2016 -2.2016 -2.0352 -2.0352 -2.0194 -2.0194 -1.9978 -1.9978 -1.9788 -1.9788 -1.9107 -1.9107 -1.8994 -1.8994 -1.8835 -1.8835 -1.8717 -1.8717 -1.7476 -1.7476 -1.7372 -1.7372 -1.7317 -1.7317 -1.7098 -1.7098 -1.6485 -1.6485 -1.5777 -1.5777 -1.5732 -1.5732 -1.4399 -1.4399 1.8296 1.8296 2.8327 2.8327 2.8484 2.8484 3.2744 3.2744 3.4881 3.4881 3.5027 3.5027 3.5225 3.5225 4.4830 4.4830 4.5164 4.5164 4.5633 4.5633 4.5867 4.5867 4.6438 4.6438 7.2008 7.2008 7.8634 7.8634 7.9179 7.9179 7.9329 7.9329 8.2085 8.2085 8.2681 8.2681 8.3059 8.3059 8.5116 8.5116 8.5770 8.5770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0861 ( 30542 PWs) bands (ev): -40.8808 -40.8808 -40.8616 -40.8616 -40.8468 -40.8468 -40.8467 -40.8467 -40.7409 -40.7409 -40.7409 -40.7409 -40.7359 -40.7359 -40.7166 -40.7166 -3.7177 -3.7177 -3.6632 -3.6632 -3.5204 -3.5204 -3.4576 -3.4576 -2.2256 -2.2256 -2.2156 -2.2156 -2.2125 -2.2125 -2.2017 -2.2017 -2.0349 -2.0349 -2.0198 -2.0198 -1.9978 -1.9978 -1.9788 -1.9788 -1.9106 -1.9106 -1.8994 -1.8994 -1.8835 -1.8835 -1.8717 -1.8717 -1.7462 -1.7462 -1.7408 -1.7408 -1.7290 -1.7290 -1.7103 -1.7103 -1.6415 -1.6415 -1.6152 -1.6152 -1.5255 -1.5255 -1.4580 -1.4580 1.9555 1.9555 2.3310 2.3310 3.1966 3.1966 3.3114 3.3114 3.5063 3.5063 3.5194 3.5194 3.7056 3.7056 4.2795 4.2795 4.4969 4.4969 4.5411 4.5411 4.5530 4.5530 4.6192 4.6192 7.4807 7.4807 7.7914 7.7914 7.8861 7.8861 8.0821 8.0821 8.1078 8.1078 8.2156 8.2156 8.2754 8.2754 8.4956 8.4956 8.6817 8.6817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 30589 PWs) bands (ev): -40.8786 -40.8786 -40.8637 -40.8637 -40.8464 -40.8464 -40.8463 -40.8463 -40.7412 -40.7412 -40.7411 -40.7411 -40.7338 -40.7338 -40.7187 -40.7187 -3.3827 -3.3827 -3.2714 -3.2714 -3.2575 -3.2575 -3.1422 -3.1422 -2.2004 -2.2004 -2.1888 -2.1888 -2.1686 -2.1686 -2.1560 -2.1560 -2.0449 -2.0449 -2.0307 -2.0307 -1.9841 -1.9841 -1.9687 -1.9687 -1.8768 -1.8768 -1.8656 -1.8656 -1.8304 -1.8304 -1.8176 -1.8176 -1.7588 -1.7588 -1.7474 -1.7474 -1.7400 -1.7400 -1.7179 -1.7179 -1.6218 -1.6218 -1.5424 -1.5424 -1.5245 -1.5245 -1.3883 -1.3883 1.8325 1.8325 1.9914 1.9914 2.0233 2.0233 2.3185 2.3185 2.3252 2.3252 3.3470 3.3470 3.3491 3.3491 3.5980 3.5980 3.7319 3.7319 3.7575 3.7575 4.0300 4.0300 4.6294 4.6294 7.0963 7.0963 7.3633 7.3633 7.5728 7.5728 7.6863 7.6863 7.8352 7.8352 8.1697 8.1697 8.1997 8.1997 8.4048 8.4048 8.7370 8.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208 0.0861 ( 30580 PWs) bands (ev): -40.8786 -40.8786 -40.8637 -40.8637 -40.8464 -40.8464 -40.8463 -40.8463 -40.7412 -40.7412 -40.7412 -40.7412 -40.7338 -40.7338 -40.7187 -40.7187 -3.3677 -3.3677 -3.3232 -3.3232 -3.2060 -3.2060 -3.1569 -3.1569 -2.2004 -2.2004 -2.1888 -2.1888 -2.1686 -2.1686 -2.1560 -2.1560 -2.0448 -2.0448 -2.0308 -2.0308 -1.9841 -1.9841 -1.9687 -1.9687 -1.8768 -1.8768 -1.8656 -1.8656 -1.8304 -1.8304 -1.8176 -1.8176 -1.7574 -1.7574 -1.7508 -1.7508 -1.7374 -1.7374 -1.7185 -1.7185 -1.6135 -1.6135 -1.5801 -1.5801 -1.4778 -1.4778 -1.4062 -1.4062 1.8434 1.8434 1.9337 1.9337 2.0842 2.0842 2.2521 2.2521 2.5020 2.5020 2.8503 2.8503 3.6064 3.6064 3.6516 3.6516 3.8424 3.8424 3.9387 3.9387 3.9849 3.9849 4.4240 4.4240 7.1113 7.1113 7.3219 7.3219 7.5464 7.5464 7.7745 7.7745 7.8695 7.8695 7.9364 7.9364 8.3134 8.3134 8.3661 8.3661 9.0858 9.0858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491-0.0000 ( 30644 PWs) bands (ev): -40.8759 -40.8759 -40.8662 -40.8662 -40.8460 -40.8460 -40.8460 -40.8460 -40.7414 -40.7414 -40.7414 -40.7414 -40.7311 -40.7311 -40.7212 -40.7212 -3.0145 -3.0145 -2.9668 -2.9668 -2.9290 -2.9290 -2.8830 -2.8830 -2.1503 -2.1503 -2.1376 -2.1376 -2.1222 -2.1222 -2.1076 -2.1076 -2.0512 -2.0512 -2.0376 -2.0376 -1.9340 -1.9340 -1.9217 -1.9217 -1.8159 -1.8159 -1.8034 -1.8034 -1.7772 -1.7772 -1.7642 -1.7642 -1.7590 -1.7590 -1.7501 -1.7501 -1.7421 -1.7421 -1.7225 -1.7225 -1.5053 -1.5053 -1.4203 -1.4203 -1.3633 -1.3633 -1.2480 -1.2480 0.6259 0.6259 0.8421 0.8421 0.8443 0.8443 1.2003 1.2003 2.9023 2.9023 3.0543 3.0543 3.2700 3.2700 3.2901 3.2901 3.6207 3.6207 3.7924 3.7924 3.7973 3.7973 4.3662 4.3662 6.3537 6.3537 6.7980 6.7980 6.8254 6.8254 7.4336 7.4336 7.6863 7.6863 7.6996 7.6996 7.8154 7.8154 8.6181 8.6181 8.7012 8.7012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491 0.0861 ( 30637 PWs) bands (ev): -40.8759 -40.8759 -40.8662 -40.8662 -40.8460 -40.8460 -40.8460 -40.8460 -40.7414 -40.7414 -40.7414 -40.7414 -40.7311 -40.7311 -40.7212 -40.7212 -3.0062 -3.0062 -2.9845 -2.9845 -2.9129 -2.9129 -2.8897 -2.8897 -2.1503 -2.1503 -2.1376 -2.1376 -2.1222 -2.1222 -2.1076 -2.1076 -2.0512 -2.0512 -2.0377 -2.0377 -1.9340 -1.9340 -1.9217 -1.9217 -1.8158 -1.8158 -1.8035 -1.8035 -1.7771 -1.7771 -1.7640 -1.7640 -1.7594 -1.7594 -1.7511 -1.7511 -1.7407 -1.7407 -1.7230 -1.7230 -1.4942 -1.4942 -1.4527 -1.4527 -1.3268 -1.3268 -1.2631 -1.2631 0.6436 0.6436 0.7350 0.7350 0.9797 0.9797 1.1471 1.1471 3.0217 3.0217 3.0800 3.0800 3.1643 3.1643 3.3652 3.3652 3.4348 3.4348 3.5793 3.5793 4.1515 4.1515 4.3328 4.3328 6.3499 6.3499 6.4795 6.4795 7.1909 7.1909 7.4530 7.4530 7.6660 7.6660 7.7417 7.7417 7.8772 7.8772 8.1616 8.1616 8.9977 8.9978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774-0.0000 ( 30579 PWs) bands (ev): -40.8744 -40.8744 -40.8677 -40.8677 -40.8459 -40.8459 -40.8458 -40.8458 -40.7415 -40.7415 -40.7415 -40.7415 -40.7295 -40.7295 -40.7228 -40.7228 -2.8589 -2.8589 -2.8501 -2.8501 -2.8050 -2.8050 -2.7974 -2.7974 -2.1204 -2.1204 -2.1077 -2.1077 -2.1021 -2.1021 -2.0899 -2.0899 -2.0534 -2.0534 -2.0406 -2.0406 -1.9094 -1.9094 -1.8975 -1.8975 -1.7807 -1.7807 -1.7652 -1.7652 -1.7618 -1.7618 -1.7506 -1.7506 -1.7466 -1.7466 -1.7402 -1.7402 -1.7352 -1.7352 -1.7250 -1.7250 -1.2504 -1.2504 -1.2335 -1.2335 -1.1723 -1.1723 -1.1570 -1.1570 0.0575 0.0575 0.2500 0.2500 0.2516 0.2516 0.6347 0.6347 2.8823 2.8823 3.1156 3.1156 3.1336 3.1336 3.4823 3.4823 3.5612 3.5612 3.7773 3.7773 4.0473 4.0473 4.0536 4.0536 6.1636 6.1636 6.3953 6.3953 6.4094 6.4094 7.3623 7.3623 7.5749 7.5749 7.5896 7.5896 7.7764 7.7764 8.7570 8.7570 9.0112 9.0112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774 0.0861 ( 30642 PWs) bands (ev): -40.8744 -40.8744 -40.8677 -40.8677 -40.8459 -40.8459 -40.8459 -40.8459 -40.7415 -40.7415 -40.7415 -40.7415 -40.7295 -40.7295 -40.7228 -40.7228 -2.8588 -2.8588 -2.8502 -2.8502 -2.8050 -2.8050 -2.7975 -2.7975 -2.1203 -2.1203 -2.1081 -2.1081 -2.1018 -2.1018 -2.0900 -2.0900 -2.0533 -2.0533 -2.0406 -2.0406 -1.9094 -1.9094 -1.8975 -1.8975 -1.7799 -1.7799 -1.7687 -1.7687 -1.7589 -1.7589 -1.7508 -1.7508 -1.7459 -1.7459 -1.7405 -1.7405 -1.7352 -1.7352 -1.7253 -1.7253 -1.2473 -1.2473 -1.2368 -1.2368 -1.1695 -1.1695 -1.1598 -1.1598 0.0688 0.0688 0.1496 0.1496 0.3937 0.3937 0.5766 0.5766 2.9076 2.9076 2.9948 2.9948 3.2781 3.2781 3.4311 3.4311 3.6752 3.6752 3.8334 3.8334 3.9238 3.9238 3.9780 3.9780 6.1108 6.1108 6.2242 6.2242 6.9078 6.9078 7.3658 7.3658 7.5760 7.5760 7.6540 7.6540 7.7488 7.7488 8.0967 8.0967 8.7415 8.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849-0.0000 ( 30625 PWs) bands (ev): -40.8762 -40.8762 -40.8660 -40.8660 -40.8460 -40.8460 -40.8460 -40.8460 -40.7414 -40.7414 -40.7414 -40.7414 -40.7313 -40.7313 -40.7210 -40.7210 -3.0495 -3.0495 -2.9953 -2.9953 -2.9439 -2.9439 -2.8907 -2.8907 -2.1808 -2.1808 -2.1689 -2.1689 -2.1310 -2.1310 -2.1166 -2.1166 -2.0599 -2.0599 -2.0457 -2.0457 -1.9046 -1.9046 -1.8920 -1.8920 -1.8558 -1.8558 -1.8442 -1.8442 -1.7799 -1.7799 -1.7688 -1.7688 -1.7611 -1.7611 -1.7561 -1.7561 -1.7429 -1.7429 -1.7237 -1.7237 -1.5284 -1.5284 -1.4473 -1.4473 -1.3763 -1.3763 -1.2554 -1.2554 0.9602 0.9602 1.1792 1.1792 1.1818 1.1818 1.4828 1.4828 2.8039 2.8039 2.8151 2.8151 2.8314 2.8314 2.8477 2.8477 2.9668 2.9668 3.7499 3.7499 3.7535 3.7535 4.6015 4.6015 6.0531 6.0531 7.0499 7.0499 7.0730 7.0730 8.2764 8.2764 8.5791 8.5791 8.8062 8.8062 8.8146 8.8146 8.9118 8.9118 9.3324 9.3324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849 0.0861 ( 30646 PWs) bands (ev): -40.8762 -40.8762 -40.8660 -40.8660 -40.8460 -40.8460 -40.8460 -40.8460 -40.7414 -40.7414 -40.7414 -40.7414 -40.7313 -40.7313 -40.7210 -40.7210 -3.0400 -3.0400 -3.0149 -3.0149 -2.9258 -2.9258 -2.8988 -2.8988 -2.1808 -2.1808 -2.1689 -2.1689 -2.1310 -2.1310 -2.1166 -2.1166 -2.0598 -2.0598 -2.0457 -2.0457 -1.9046 -1.9046 -1.8921 -1.8921 -1.8558 -1.8558 -1.8442 -1.8442 -1.7798 -1.7798 -1.7686 -1.7686 -1.7614 -1.7614 -1.7570 -1.7570 -1.7416 -1.7416 -1.7242 -1.7242 -1.5176 -1.5176 -1.4775 -1.4775 -1.3401 -1.3401 -1.2725 -1.2725 0.9795 0.9795 1.0821 1.0821 1.2924 1.2924 1.4421 1.4421 2.8000 2.8000 2.8305 2.8305 2.8727 2.8727 2.9397 2.9397 2.9537 2.9537 3.3003 3.3003 4.1912 4.1912 4.5001 4.5001 6.1946 6.1946 6.5856 6.5856 7.4033 7.4033 7.8987 7.8987 8.8512 8.8512 8.9245 8.9245 9.0395 9.0395 9.1410 9.1410 9.2373 9.2374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132-0.0000 ( 30660 PWs) bands (ev): -40.8736 -40.8736 -40.8685 -40.8685 -40.8458 -40.8458 -40.8458 -40.8458 -40.7415 -40.7415 -40.7415 -40.7415 -40.7288 -40.7288 -40.7235 -40.7235 -2.8355 -2.8355 -2.8256 -2.8256 -2.7319 -2.7319 -2.7225 -2.7225 -2.1466 -2.1466 -2.1346 -2.1346 -2.1163 -2.1163 -2.1014 -2.1014 -2.0827 -2.0827 -2.0675 -2.0675 -1.8533 -1.8533 -1.8414 -1.8414 -1.8021 -1.8021 -1.7890 -1.7890 -1.7705 -1.7705 -1.7619 -1.7619 -1.7556 -1.7556 -1.7505 -1.7505 -1.7404 -1.7404 -1.7330 -1.7330 -1.2466 -1.2466 -1.1969 -1.1969 -1.0839 -1.0839 -1.0397 -1.0397 0.1563 0.1563 0.4326 0.4326 0.4378 0.4378 0.8645 0.8645 2.2720 2.2720 2.3391 2.3391 2.3612 2.3612 2.5621 2.5621 3.5170 3.5170 4.1436 4.1436 4.1505 4.1505 4.2604 4.2604 5.3678 5.3678 6.4105 6.4105 6.4169 6.4169 8.6805 8.6805 8.6874 8.6874 8.7781 8.7781 8.8222 8.8222 9.1167 9.1168 9.2175 9.2175 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0861 ( 30666 PWs) bands (ev): -40.8736 -40.8736 -40.8685 -40.8685 -40.8458 -40.8458 -40.8458 -40.8458 -40.7415 -40.7415 -40.7415 -40.7415 -40.7288 -40.7288 -40.7235 -40.7235 -2.8349 -2.8349 -2.8263 -2.8263 -2.7314 -2.7314 -2.7229 -2.7229 -2.1466 -2.1466 -2.1346 -2.1346 -2.1163 -2.1163 -2.1014 -2.1014 -2.0827 -2.0827 -2.0675 -2.0675 -1.8533 -1.8533 -1.8414 -1.8414 -1.8019 -1.8019 -1.7894 -1.7894 -1.7707 -1.7707 -1.7614 -1.7614 -1.7560 -1.7560 -1.7497 -1.7497 -1.7406 -1.7406 -1.7333 -1.7333 -1.2373 -1.2373 -1.2112 -1.2112 -1.0733 -1.0733 -1.0454 -1.0454 0.1797 0.1797 0.2997 0.2997 0.6029 0.6029 0.8037 0.8037 2.2745 2.2745 2.2947 2.2947 2.4339 2.4339 2.5281 2.5281 3.6263 3.6263 3.8840 3.8840 4.2831 4.2831 4.2902 4.2902 5.4790 5.4790 5.8391 5.8391 7.1473 7.1473 8.0803 8.0803 8.6456 8.6456 8.9651 8.9651 8.9710 8.9710 9.0142 9.0142 9.2547 9.2548 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 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 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 ( 30615 PWs) bands (ev): -40.8710 -40.8710 -40.8710 -40.8710 -40.8457 -40.8457 -40.8457 -40.8457 -40.7416 -40.7416 -40.7416 -40.7416 -40.7261 -40.7261 -40.7261 -40.7261 -2.7826 -2.7826 -2.7735 -2.7735 -2.6498 -2.6498 -2.6414 -2.6414 -2.1492 -2.1492 -2.1376 -2.1376 -2.1155 -2.1155 -2.1021 -2.1021 -2.0971 -2.0971 -2.0815 -2.0815 -1.8105 -1.8105 -1.8086 -1.8086 -1.7977 -1.7977 -1.7916 -1.7916 -1.7739 -1.7739 -1.7723 -1.7723 -1.7584 -1.7584 -1.7537 -1.7537 -1.7472 -1.7472 -1.7381 -1.7381 -1.0308 -1.0308 -1.0182 -1.0182 -0.9001 -0.9001 -0.8885 -0.8885 -0.1315 -0.1315 0.2604 0.2604 0.2666 0.2666 0.8220 0.8220 1.9397 1.9397 1.9599 1.9599 1.9978 1.9978 2.0181 2.0181 4.1681 4.1681 4.1755 4.1755 4.3422 4.3422 4.3496 4.3496 4.5947 4.5947 6.1817 6.1817 6.1861 6.1861 8.4845 8.4845 8.4893 8.4893 8.9668 8.9668 9.7244 9.7244 9.7258 9.7258 10.1552 10.1552 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 0.0000 0.0000 0.0000 0.0000 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 0.0861 ( 30699 PWs) bands (ev): -40.8711 -40.8711 -40.8711 -40.8711 -40.8457 -40.8457 -40.8457 -40.8457 -40.7416 -40.7416 -40.7416 -40.7416 -40.7261 -40.7261 -40.7261 -40.7261 -2.7826 -2.7826 -2.7735 -2.7735 -2.6498 -2.6498 -2.6414 -2.6414 -2.1492 -2.1492 -2.1376 -2.1376 -2.1154 -2.1154 -2.1023 -2.1023 -2.0970 -2.0970 -2.0815 -2.0815 -1.8098 -1.8098 -1.8086 -1.8086 -1.7977 -1.7977 -1.7936 -1.7936 -1.7739 -1.7739 -1.7704 -1.7704 -1.7584 -1.7584 -1.7537 -1.7537 -1.7479 -1.7479 -1.7381 -1.7381 -1.0302 -1.0302 -1.0188 -1.0188 -0.8996 -0.8996 -0.8889 -0.8889 -0.0953 -0.0953 0.0739 0.0739 0.4887 0.4887 0.7442 0.7442 1.9519 1.9519 1.9721 1.9721 1.9847 1.9847 2.0050 2.0050 4.2082 4.2082 4.2156 4.2156 4.2999 4.2999 4.3073 4.3073 4.7966 4.7966 5.3744 5.3744 7.1495 7.1495 8.2989 8.2989 8.6691 8.6691 8.6736 8.6736 9.1741 9.1741 9.1779 9.1779 10.2336 10.2338 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0861 ( 30550 PWs) bands (ev): -40.8820 -40.8820 -40.8605 -40.8605 -40.8470 -40.8470 -40.8470 -40.8470 -40.7408 -40.7408 -40.7407 -40.7407 -40.7371 -40.7371 -40.7154 -40.7154 -3.9151 -3.9151 -3.8574 -3.8574 -3.7059 -3.7059 -3.6381 -3.6381 -2.2370 -2.2370 -2.2347 -2.2347 -2.2270 -2.2270 -2.2207 -2.2207 -2.0249 -2.0249 -2.0092 -2.0092 -1.9967 -1.9967 -1.9762 -1.9762 -1.9290 -1.9290 -1.9174 -1.9174 -1.9108 -1.9108 -1.8986 -1.8986 -1.7372 -1.7372 -1.7326 -1.7326 -1.7220 -1.7220 -1.7038 -1.7038 -1.6494 -1.6494 -1.6263 -1.6263 -1.5398 -1.5398 -1.4746 -1.4746 1.7430 1.7430 2.1409 2.1409 3.4022 3.4022 4.1247 4.1247 4.3724 4.3724 4.4394 4.4394 4.6450 4.6450 4.7362 4.7362 5.0454 5.0454 5.1410 5.1410 5.4135 5.4135 5.5359 5.5359 7.2899 7.2899 7.4065 7.4065 7.4202 7.4202 7.5029 7.5029 7.9311 7.9311 8.3664 8.3664 8.4302 8.4303 8.4756 8.4756 8.6419 8.6422 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 0.9980 0.9980 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0861 ( 30586 PWs) bands (ev): -40.8802 -40.8802 -40.8622 -40.8622 -40.8467 -40.8467 -40.8466 -40.8466 -40.7410 -40.7410 -40.7410 -40.7410 -40.7354 -40.7354 -40.7171 -40.7171 -3.6246 -3.6246 -3.5722 -3.5722 -3.4350 -3.4350 -3.3752 -3.3752 -2.2120 -2.2120 -2.2080 -2.2080 -2.2009 -2.2009 -2.1957 -2.1957 -2.0374 -2.0374 -2.0222 -2.0222 -2.0001 -2.0001 -1.9814 -1.9814 -1.8950 -1.8950 -1.8833 -1.8833 -1.8763 -1.8763 -1.8639 -1.8639 -1.7490 -1.7490 -1.7438 -1.7438 -1.7317 -1.7317 -1.7129 -1.7129 -1.6369 -1.6369 -1.6090 -1.6090 -1.5172 -1.5172 -1.4486 -1.4486 2.0500 2.0500 2.3943 2.3943 2.6754 2.6754 2.7795 2.7795 3.0730 3.0730 3.1656 3.1656 3.7244 3.7244 4.2955 4.2955 4.3204 4.3204 4.4110 4.4110 4.7440 4.7440 4.9077 4.9077 6.9686 6.9686 7.0199 7.0199 7.1515 7.1515 7.2066 7.2066 7.9219 7.9219 8.2287 8.2287 8.4781 8.4781 9.0473 9.0473 9.3517 9.3518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0861 ( 30574 PWs) bands (ev): -40.8777 -40.8777 -40.8646 -40.8646 -40.8462 -40.8462 -40.8462 -40.8462 -40.7413 -40.7413 -40.7412 -40.7412 -40.7328 -40.7328 -40.7196 -40.7196 -3.2277 -3.2277 -3.1899 -3.1899 -3.0924 -3.0924 -3.0517 -3.0517 -2.1658 -2.1658 -2.1531 -2.1531 -2.1505 -2.1505 -2.1377 -2.1377 -2.0379 -2.0379 -2.0236 -2.0236 -1.9936 -1.9936 -1.9771 -1.9771 -1.8324 -1.8324 -1.8250 -1.8250 -1.8199 -1.8199 -1.8086 -1.8086 -1.7569 -1.7569 -1.7514 -1.7514 -1.7389 -1.7389 -1.7201 -1.7201 -1.5917 -1.5917 -1.5536 -1.5536 -1.4473 -1.4473 -1.3750 -1.3750 1.2233 1.2233 1.3079 1.3079 1.5521 1.5521 1.7195 1.7195 2.6386 2.6386 3.0040 3.0040 3.7350 3.7350 3.8559 3.8559 4.0017 4.0017 4.2049 4.2049 4.3804 4.3804 4.3845 4.3845 6.5765 6.5765 6.6285 6.6285 6.8681 6.8681 7.0007 7.0007 7.0839 7.0839 7.2846 7.2846 8.1402 8.1402 8.5444 8.5444 8.9965 8.9965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0861 ( 30586 PWs) bands (ev): -40.8753 -40.8753 -40.8669 -40.8669 -40.8459 -40.8459 -40.8459 -40.8459 -40.7415 -40.7415 -40.7414 -40.7414 -40.7304 -40.7304 -40.7219 -40.7219 -2.9228 -2.9228 -2.9097 -2.9097 -2.8781 -2.8781 -2.8639 -2.8639 -2.1212 -2.1212 -2.1090 -2.1090 -2.1050 -2.1050 -2.0923 -2.0923 -1.9981 -1.9981 -1.9861 -1.9861 -1.9775 -1.9775 -1.9638 -1.9638 -1.7800 -1.7800 -1.7712 -1.7712 -1.7626 -1.7626 -1.7536 -1.7536 -1.7463 -1.7463 -1.7417 -1.7417 -1.7344 -1.7344 -1.7199 -1.7199 -1.3929 -1.3929 -1.3563 -1.3563 -1.2729 -1.2729 -1.2308 -1.2308 0.2194 0.2194 0.2966 0.2966 0.5323 0.5323 0.7039 0.7039 3.2948 3.2948 3.4383 3.4383 3.5620 3.5620 3.5889 3.5889 3.9158 3.9158 4.0135 4.0135 4.0601 4.0601 4.0958 4.0958 6.2429 6.2429 6.4778 6.4778 6.5693 6.5693 6.7051 6.7051 6.9254 6.9254 6.9599 6.9599 7.3558 7.3558 8.1254 8.1254 8.7743 8.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.3208-0.0861 ( 30580 PWs) bands (ev): -40.8786 -40.8786 -40.8637 -40.8637 -40.8464 -40.8464 -40.8463 -40.8463 -40.7412 -40.7412 -40.7412 -40.7412 -40.7338 -40.7338 -40.7187 -40.7187 -3.3677 -3.3677 -3.3232 -3.3232 -3.2060 -3.2060 -3.1569 -3.1569 -2.2004 -2.2004 -2.1888 -2.1888 -2.1686 -2.1686 -2.1560 -2.1560 -2.0448 -2.0448 -2.0308 -2.0308 -1.9841 -1.9841 -1.9687 -1.9687 -1.8768 -1.8768 -1.8656 -1.8656 -1.8304 -1.8304 -1.8176 -1.8176 -1.7574 -1.7574 -1.7509 -1.7509 -1.7373 -1.7373 -1.7185 -1.7185 -1.6135 -1.6135 -1.5802 -1.5802 -1.4778 -1.4778 -1.4062 -1.4062 1.8490 1.8490 1.9204 1.9204 2.0975 2.0975 2.2482 2.2482 2.4982 2.4982 2.8525 2.8525 3.6065 3.6065 3.6514 3.6514 3.8473 3.8473 3.9246 3.9246 3.9941 3.9941 4.4239 4.4239 7.1359 7.1359 7.2590 7.2590 7.6514 7.6514 7.6946 7.6946 7.8711 7.8711 7.9545 7.9545 8.3034 8.3034 8.3705 8.3705 9.0747 9.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.4491-0.0861 ( 30637 PWs) bands (ev): -40.8759 -40.8759 -40.8662 -40.8662 -40.8460 -40.8460 -40.8460 -40.8460 -40.7414 -40.7414 -40.7414 -40.7414 -40.7311 -40.7311 -40.7212 -40.7212 -3.0063 -3.0063 -2.9845 -2.9845 -2.9129 -2.9129 -2.8897 -2.8897 -2.1503 -2.1503 -2.1376 -2.1376 -2.1222 -2.1222 -2.1076 -2.1076 -2.0512 -2.0512 -2.0377 -2.0377 -1.9340 -1.9340 -1.9217 -1.9217 -1.8158 -1.8158 -1.8034 -1.8034 -1.7771 -1.7771 -1.7641 -1.7641 -1.7591 -1.7591 -1.7513 -1.7513 -1.7405 -1.7405 -1.7230 -1.7230 -1.4941 -1.4941 -1.4529 -1.4529 -1.3265 -1.3265 -1.2633 -1.2633 0.6438 0.6438 0.7346 0.7346 0.9797 0.9797 1.1472 1.1472 3.0221 3.0221 3.0868 3.0868 3.1506 3.1506 3.3762 3.3762 3.4355 3.4355 3.5739 3.5739 4.1510 4.1510 4.3336 4.3336 6.3472 6.3472 6.4844 6.4844 7.1842 7.1842 7.4521 7.4521 7.6705 7.6705 7.7704 7.7704 7.8405 7.8405 8.1727 8.1727 8.9933 8.9933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2222 0.5132-0.0861 ( 30666 PWs) bands (ev): -40.8736 -40.8736 -40.8685 -40.8685 -40.8458 -40.8458 -40.8458 -40.8458 -40.7415 -40.7415 -40.7415 -40.7415 -40.7288 -40.7288 -40.7235 -40.7235 -2.8349 -2.8349 -2.8263 -2.8263 -2.7314 -2.7314 -2.7229 -2.7229 -2.1466 -2.1466 -2.1346 -2.1346 -2.1163 -2.1163 -2.1014 -2.1014 -2.0827 -2.0827 -2.0675 -2.0675 -1.8533 -1.8533 -1.8414 -1.8414 -1.8019 -1.8019 -1.7894 -1.7894 -1.7707 -1.7707 -1.7614 -1.7614 -1.7560 -1.7560 -1.7497 -1.7497 -1.7406 -1.7406 -1.7333 -1.7333 -1.2372 -1.2372 -1.2113 -1.2113 -1.0732 -1.0732 -1.0455 -1.0455 0.1797 0.1797 0.2997 0.2997 0.6028 0.6028 0.8038 0.8038 2.2748 2.2748 2.2944 2.2944 2.4339 2.4339 2.5281 2.5281 3.6261 3.6261 3.8848 3.8848 4.2726 4.2726 4.3001 4.3001 5.4785 5.4785 5.8400 5.8400 7.1464 7.1464 8.0816 8.0816 8.6493 8.6493 8.9297 8.9297 8.9739 8.9739 9.0483 9.0484 9.2346 9.2346 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 0.8079 0.8079 0.0000 0.0000 0.0000 0.0000 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 5.4980 ev ! total energy = -758.19522955 Ry Harris-Foulkes estimate = -758.19522955 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -446.31836055 Ry hartree contribution = 282.58238960 Ry xc contribution = -242.31020238 Ry ewald contribution = -352.14893445 Ry smearing contrib. (-TS) = -0.00012177 Ry convergence has been achieved in 11 iterations Writing output data file Li2ZnSi.save init_run : 16.10s CPU 16.33s WALL ( 1 calls) electrons : 413.20s CPU 415.97s WALL ( 1 calls) Called by init_run: wfcinit : 15.63s CPU 15.76s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 361.43s CPU 363.73s WALL ( 12 calls) sum_band : 49.84s CPU 50.25s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.82s CPU 1.86s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.21s CPU 1.25s WALL ( 775 calls) cegterg : 345.91s CPU 348.02s WALL ( 372 calls) Called by sum_band: sum_band:bec : 3.94s CPU 3.95s WALL ( 372 calls) addusdens : 1.23s CPU 1.25s WALL ( 12 calls) Called by *egterg: h_psi : 229.04s CPU 230.94s WALL ( 1980 calls) s_psi : 28.08s CPU 28.01s WALL ( 1980 calls) g_psi : 0.32s CPU 0.35s WALL ( 1577 calls) cdiaghg : 62.07s CPU 62.28s WALL ( 1918 calls) cegterg:over : 14.40s CPU 14.50s WALL ( 1577 calls) cegterg:upda : 12.03s CPU 12.06s WALL ( 1577 calls) cegterg:last : 4.22s CPU 4.22s WALL ( 372 calls) cdiaghg:chol : 2.28s CPU 2.34s WALL ( 1918 calls) cdiaghg:inve : 1.85s CPU 1.79s WALL ( 1918 calls) cdiaghg:para : 4.12s CPU 4.12s WALL ( 3836 calls) Called by h_psi: h_psi:vloc : 194.04s CPU 195.85s WALL ( 1980 calls) h_psi:vnl : 34.40s CPU 34.43s WALL ( 1980 calls) add_vuspsi : 15.81s CPU 15.87s WALL ( 1980 calls) General routines calbec : 25.36s CPU 25.34s WALL ( 2352 calls) fft : 0.21s CPU 0.20s WALL ( 230 calls) fftw : 223.56s CPU 225.63s WALL ( 509888 calls) Parallel routines fft_scatter : 142.38s CPU 143.41s WALL ( 510118 calls) PWSCF : 7m31.84s CPU 7m42.49s WALL This run was terminated on: 7: 1: 7 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=