Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48: 8 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 26 26 7 3526 3526 507 Max 27 27 8 3553 3553 528 Sum 1903 1903 517 254427 254427 36921 bravais-lattice index = 14 lattice parameter (alat) = 8.1750 a.u. unit-cell volume = 1801.3320 (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)= 8.174955 celldm(2)= 1.000000 celldm(3)= 3.807212 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 3.807212 ) 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 0.262659 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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 0.0875531), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0875531), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0875531), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0875531), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0875531), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0875531), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0875531), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0875531), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0875531), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0875531), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0875531), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0875531), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0875531), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0875531), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0875531), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0875531), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0875531), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0875531), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0875531), 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: 254427 G-vectors FFT dimensions: ( 54, 54, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 942, 106) NL pseudopotentials 2.18 Mb ( 471, 304) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3553) G-vector shells 0.01 Mb ( 1790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.09 Mb ( 942, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.98 Mb ( 304, 2, 106) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 87.94665, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 97.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.85E-04, avg # of iterations = 6.1 total cpu time spent up to now is 69.0 secs total energy = -759.66253875 Ry Harris-Foulkes estimate = -759.73509170 Ry estimated scf accuracy < 0.16591025 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 93.2 secs total energy = -759.68587788 Ry Harris-Foulkes estimate = -759.70937556 Ry estimated scf accuracy < 0.03905870 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 3.4 total cpu time spent up to now is 121.3 secs total energy = -759.69237640 Ry Harris-Foulkes estimate = -759.70030551 Ry estimated scf accuracy < 0.01591183 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.0 total cpu time spent up to now is 150.0 secs total energy = -759.69544197 Ry Harris-Foulkes estimate = -759.69903474 Ry estimated scf accuracy < 0.01030523 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.7 total cpu time spent up to now is 176.3 secs total energy = -759.69605498 Ry Harris-Foulkes estimate = -759.69844986 Ry estimated scf accuracy < 0.01263043 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.4 total cpu time spent up to now is 201.0 secs total energy = -759.69716702 Ry Harris-Foulkes estimate = -759.69755015 Ry estimated scf accuracy < 0.00175065 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 3.4 total cpu time spent up to now is 223.9 secs total energy = -759.69735316 Ry Harris-Foulkes estimate = -759.69735888 Ry estimated scf accuracy < 0.00002735 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 251.3 secs total energy = -759.69736058 Ry Harris-Foulkes estimate = -759.69736222 Ry estimated scf accuracy < 0.00000406 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 274.8 secs total energy = -759.69736114 Ry Harris-Foulkes estimate = -759.69736127 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 2.7 total cpu time spent up to now is 299.6 secs total energy = -759.69736120 Ry Harris-Foulkes estimate = -759.69736121 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 327.9 secs total energy = -759.69736121 Ry Harris-Foulkes estimate = -759.69736121 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 351.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31799 PWs) bands (ev): -41.2377 -41.2377 -41.2377 -41.2377 -41.2260 -41.2260 -41.1833 -41.1833 -41.0680 -41.0680 -41.0610 -41.0610 -41.0166 -41.0166 -41.0166 -41.0166 -4.6608 -4.6608 -4.4895 -4.4895 -4.4373 -4.4373 -4.2960 -4.2960 -2.4575 -2.4575 -2.4507 -2.4507 -2.2648 -2.2648 -2.2619 -2.2619 -2.2328 -2.2328 -2.2170 -2.2170 -2.1510 -2.1510 -2.1400 -2.1400 -2.0723 -2.0723 -2.0578 -2.0578 -1.9546 -1.9546 -1.9490 -1.9490 -1.9490 -1.9490 -1.9290 -1.9290 -1.8653 -1.8653 -1.7836 -1.7836 -1.7760 -1.7760 -1.7700 -1.7700 -1.6948 -1.6948 -1.6252 -1.6252 1.3792 1.3792 2.4657 2.4657 2.4767 2.4767 4.3538 4.3538 5.3675 5.3675 5.3931 5.3931 5.4886 5.4886 5.5257 5.5257 5.5269 5.5269 5.6168 5.6168 5.6547 5.6547 5.7509 5.7509 6.0020 6.0020 6.3798 6.3798 6.3816 6.3816 6.6853 6.6853 7.2072 7.2072 7.7371 7.7371 7.7785 7.7785 7.7963 7.7963 7.8431 7.8431 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 0.5563 0.5563 0.1608 0.1608 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0876 ( 31810 PWs) bands (ev): -41.2378 -41.2378 -41.2377 -41.2377 -41.2260 -41.2260 -41.1833 -41.1833 -41.0680 -41.0680 -41.0610 -41.0610 -41.0166 -41.0166 -41.0166 -41.0166 -4.6546 -4.6546 -4.5240 -4.5240 -4.3935 -4.3935 -4.3115 -4.3115 -2.4575 -2.4575 -2.4507 -2.4507 -2.2648 -2.2648 -2.2619 -2.2619 -2.2328 -2.2328 -2.2170 -2.2170 -2.1510 -2.1510 -2.1400 -2.1400 -2.0724 -2.0724 -2.0578 -2.0578 -1.9546 -1.9546 -1.9490 -1.9490 -1.9490 -1.9490 -1.9290 -1.9290 -1.8655 -1.8655 -1.7846 -1.7846 -1.7760 -1.7760 -1.7700 -1.7700 -1.6860 -1.6860 -1.6337 -1.6337 1.5070 1.5070 1.9084 1.9084 3.1352 3.1352 4.0090 4.0090 5.3722 5.3722 5.3896 5.3896 5.4947 5.4947 5.5214 5.5214 5.5219 5.5219 5.6190 5.6190 5.6485 5.6485 5.7548 5.7548 6.1036 6.1036 6.2418 6.2418 6.5131 6.5131 6.6509 6.6509 7.6003 7.6003 7.7455 7.7455 7.7861 7.7861 7.8085 7.8085 7.8584 7.8585 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 0.4714 0.4714 0.1981 0.1981 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 31755 PWs) bands (ev): -41.2376 -41.2376 -41.2376 -41.2376 -41.2249 -41.2249 -41.1845 -41.1845 -41.0678 -41.0678 -41.0611 -41.0611 -41.0166 -41.0166 -41.0166 -41.0166 -4.5669 -4.5669 -4.3992 -4.3992 -4.3445 -4.3445 -4.2070 -4.2070 -2.4481 -2.4481 -2.4422 -2.4422 -2.2571 -2.2571 -2.2547 -2.2547 -2.2426 -2.2426 -2.2156 -2.2156 -2.1422 -2.1422 -2.1242 -2.1242 -2.0813 -2.0813 -2.0569 -2.0569 -1.9537 -1.9537 -1.9480 -1.9480 -1.9346 -1.9346 -1.9319 -1.9319 -1.8634 -1.8634 -1.7817 -1.7817 -1.7804 -1.7804 -1.7722 -1.7722 -1.6918 -1.6918 -1.6225 -1.6225 1.4915 1.4915 2.5454 2.5454 2.5526 2.5526 3.9472 3.9472 4.1679 4.1679 4.2493 4.2493 4.3939 4.3939 4.4627 4.4627 4.8101 4.8101 5.0834 5.0834 5.1775 5.1775 5.4989 5.4989 6.7873 6.7873 6.9550 6.9550 7.0529 7.0529 7.2337 7.2337 7.5835 7.5835 8.2606 8.2606 8.3250 8.3251 8.3876 8.3876 8.4599 8.4600 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0876 ( 31757 PWs) bands (ev): -41.2376 -41.2376 -41.2376 -41.2376 -41.2249 -41.2249 -41.1845 -41.1845 -41.0678 -41.0678 -41.0611 -41.0611 -41.0166 -41.0166 -41.0166 -41.0166 -4.5610 -4.5610 -4.4316 -4.4316 -4.3037 -4.3037 -4.2214 -4.2214 -2.4481 -2.4481 -2.4422 -2.4422 -2.2571 -2.2571 -2.2546 -2.2546 -2.2426 -2.2426 -2.2156 -2.2156 -2.1422 -2.1422 -2.1242 -2.1242 -2.0814 -2.0814 -2.0569 -2.0569 -1.9537 -1.9537 -1.9481 -1.9481 -1.9345 -1.9345 -1.9321 -1.9321 -1.8635 -1.8635 -1.7833 -1.7833 -1.7790 -1.7790 -1.7732 -1.7732 -1.6830 -1.6830 -1.6306 -1.6306 1.6156 1.6156 2.0061 2.0061 3.1713 3.1713 3.9170 3.9170 4.1050 4.1050 4.1354 4.1354 4.3223 4.3223 4.4513 4.4513 4.8266 4.8266 5.0067 5.0067 5.2667 5.2667 5.4691 5.4691 6.8517 6.8517 6.9278 6.9278 7.1230 7.1230 7.3165 7.3165 7.7451 7.7451 8.2314 8.2314 8.3042 8.3042 8.3623 8.3623 8.4818 8.4819 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 0.9995 0.9995 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 31787 PWs) bands (ev): -41.2374 -41.2374 -41.2374 -41.2374 -41.2216 -41.2216 -41.1877 -41.1877 -41.0672 -41.0672 -41.0616 -41.0616 -41.0168 -41.0168 -41.0168 -41.0168 -4.3023 -4.3023 -4.1491 -4.1491 -4.0861 -4.0861 -3.9625 -3.9625 -2.4202 -2.4202 -2.4145 -2.4145 -2.2571 -2.2571 -2.2337 -2.2337 -2.2288 -2.2288 -2.2194 -2.2194 -2.1056 -2.1056 -2.0956 -2.0956 -2.0872 -2.0872 -2.0591 -2.0591 -1.9632 -1.9632 -1.9400 -1.9400 -1.9178 -1.9178 -1.9008 -1.9008 -1.8556 -1.8556 -1.7907 -1.7907 -1.7839 -1.7839 -1.7654 -1.7654 -1.6806 -1.6806 -1.6115 -1.6115 1.8094 1.8094 2.2111 2.2111 2.3703 2.3703 2.5125 2.5125 2.8150 2.8150 3.0536 3.0536 3.1475 3.1475 4.0483 4.0483 4.3776 4.3776 4.4923 4.4923 4.5023 4.5023 4.9161 4.9161 6.6090 6.6090 6.7790 6.7790 6.8933 6.8933 7.0995 7.0995 7.7690 7.7690 7.8014 7.8014 8.6444 8.6444 8.6973 8.6973 9.0401 9.0401 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 0.0876 ( 31804 PWs) bands (ev): -41.2374 -41.2374 -41.2374 -41.2374 -41.2216 -41.2216 -41.1877 -41.1877 -41.0672 -41.0672 -41.0616 -41.0616 -41.0168 -41.0168 -41.0168 -41.0168 -4.2974 -4.2974 -4.1739 -4.1739 -4.0551 -4.0551 -3.9737 -3.9737 -2.4202 -2.4202 -2.4145 -2.4145 -2.2571 -2.2571 -2.2337 -2.2337 -2.2289 -2.2289 -2.2194 -2.2194 -2.1057 -2.1057 -2.0955 -2.0955 -2.0873 -2.0873 -2.0591 -2.0591 -1.9632 -1.9632 -1.9400 -1.9400 -1.9178 -1.9178 -1.9008 -1.9008 -1.8558 -1.8558 -1.7912 -1.7912 -1.7829 -1.7829 -1.7677 -1.7677 -1.6717 -1.6717 -1.6189 -1.6189 1.8970 1.8970 2.1735 2.1735 2.2679 2.2679 2.5380 2.5380 2.7179 2.7179 2.9085 2.9085 3.6122 3.6122 4.0661 4.0661 4.2503 4.2503 4.2903 4.2903 4.6138 4.6138 4.8710 4.8710 6.6073 6.6073 6.7388 6.7388 6.9259 6.9259 7.1025 7.1025 7.7548 7.7548 8.2226 8.2226 8.2690 8.2690 8.9105 8.9105 9.1355 9.1355 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 ( 31791 PWs) bands (ev): -41.2371 -41.2371 -41.2371 -41.2371 -41.2169 -41.2169 -41.1923 -41.1923 -41.0664 -41.0664 -41.0623 -41.0623 -41.0170 -41.0170 -41.0170 -41.0170 -3.9361 -3.9361 -3.8198 -3.8198 -3.7392 -3.7392 -3.6485 -3.6485 -2.3758 -2.3758 -2.3577 -2.3577 -2.2646 -2.2646 -2.2189 -2.2189 -2.1944 -2.1944 -2.1793 -2.1793 -2.0979 -2.0979 -2.0551 -2.0551 -2.0438 -2.0438 -2.0342 -2.0342 -1.9692 -1.9692 -1.9457 -1.9457 -1.8633 -1.8633 -1.8532 -1.8532 -1.8313 -1.8313 -1.7961 -1.7961 -1.7876 -1.7876 -1.7359 -1.7359 -1.6471 -1.6471 -1.5800 -1.5800 0.8660 0.8660 1.1191 1.1191 1.1932 1.1932 1.5244 1.5244 2.3767 2.3767 3.3754 3.3754 3.3904 3.3904 3.4784 3.4784 3.8262 3.8262 3.9628 3.9628 4.3716 4.3716 4.4240 4.4240 6.2877 6.2877 6.4259 6.4259 6.6170 6.6170 6.7932 6.7932 6.8861 6.8861 7.5707 7.5707 7.6363 7.6363 8.2271 8.2271 8.6298 8.6298 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 0.0876 ( 31815 PWs) bands (ev): -41.2371 -41.2371 -41.2371 -41.2371 -41.2169 -41.2169 -41.1923 -41.1923 -41.0664 -41.0664 -41.0623 -41.0623 -41.0170 -41.0170 -41.0170 -41.0170 -3.9332 -3.9332 -3.8306 -3.8306 -3.7259 -3.7259 -3.6538 -3.6538 -2.3758 -2.3758 -2.3577 -2.3577 -2.2646 -2.2646 -2.2189 -2.2189 -2.1944 -2.1944 -2.1793 -2.1793 -2.0979 -2.0979 -2.0551 -2.0551 -2.0438 -2.0438 -2.0342 -2.0342 -1.9692 -1.9692 -1.9457 -1.9457 -1.8632 -1.8632 -1.8533 -1.8533 -1.8310 -1.8310 -1.7962 -1.7962 -1.7873 -1.7873 -1.7388 -1.7388 -1.6389 -1.6389 -1.5857 -1.5857 0.8718 0.8718 1.0551 1.0551 1.3090 1.3090 1.4487 1.4487 2.5288 2.5288 2.8924 2.8924 3.4956 3.4956 3.7334 3.7334 3.8718 3.8718 4.0751 4.0751 4.2949 4.2949 4.3582 4.3582 6.2501 6.2501 6.3335 6.3335 6.6318 6.6318 6.7655 6.7655 6.9353 6.9353 7.2846 7.2846 8.0889 8.0889 8.4314 8.4314 8.7593 8.7593 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 ( 31808 PWs) bands (ev): -41.2369 -41.2369 -41.2369 -41.2369 -41.2125 -41.2125 -41.1967 -41.1967 -41.0656 -41.0656 -41.0630 -41.0630 -41.0171 -41.0171 -41.0171 -41.0171 -3.6324 -3.6324 -3.5868 -3.5868 -3.4681 -3.4681 -3.4318 -3.4318 -2.3313 -2.3313 -2.3149 -2.3149 -2.2397 -2.2397 -2.2131 -2.2131 -2.1597 -2.1597 -2.1480 -2.1480 -2.0637 -2.0637 -2.0428 -2.0428 -1.9902 -1.9902 -1.9778 -1.9778 -1.9588 -1.9588 -1.9454 -1.9454 -1.8209 -1.8209 -1.8110 -1.8110 -1.7865 -1.7865 -1.7800 -1.7800 -1.7403 -1.7403 -1.6730 -1.6730 -1.5473 -1.5473 -1.5113 -1.5113 -0.0382 -0.0382 0.2170 0.2170 0.2883 0.2883 0.6367 0.6367 3.0535 3.0535 3.1768 3.1768 3.5258 3.5258 3.6645 3.6645 3.7519 3.7519 3.7934 3.7934 3.9002 3.9002 4.1137 4.1137 5.9729 5.9729 6.0589 6.0589 6.4694 6.4694 6.5204 6.5204 6.6298 6.6298 7.0079 7.0079 7.0414 7.0414 8.4054 8.4054 8.7836 8.7836 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 0.0876 ( 31830 PWs) bands (ev): -41.2369 -41.2369 -41.2369 -41.2369 -41.2125 -41.2125 -41.1967 -41.1967 -41.0656 -41.0656 -41.0630 -41.0630 -41.0171 -41.0171 -41.0171 -41.0171 -3.6320 -3.6320 -3.5875 -3.5875 -3.4676 -3.4676 -3.4321 -3.4321 -2.3313 -2.3313 -2.3149 -2.3149 -2.2397 -2.2397 -2.2131 -2.2131 -2.1597 -2.1597 -2.1480 -2.1480 -2.0637 -2.0637 -2.0428 -2.0428 -1.9902 -1.9902 -1.9778 -1.9778 -1.9588 -1.9588 -1.9454 -1.9454 -1.8206 -1.8206 -1.8113 -1.8113 -1.7864 -1.7864 -1.7800 -1.7800 -1.7399 -1.7399 -1.6738 -1.6738 -1.5464 -1.5464 -1.5117 -1.5117 -0.0326 -0.0326 0.1481 0.1481 0.4104 0.4104 0.5712 0.5712 3.1674 3.1674 3.2032 3.2032 3.4336 3.4336 3.4770 3.4770 3.7866 3.7866 3.8620 3.8620 3.9771 3.9771 4.0688 4.0688 5.9954 5.9954 6.0862 6.0862 6.3269 6.3269 6.5168 6.5168 6.6681 6.6681 6.9640 6.9640 7.3928 7.3928 8.1156 8.1156 8.5396 8.5396 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 ( 31777 PWs) bands (ev): -41.2375 -41.2375 -41.2374 -41.2374 -41.2227 -41.2227 -41.1866 -41.1866 -41.0674 -41.0674 -41.0614 -41.0614 -41.0168 -41.0168 -41.0168 -41.0168 -4.3871 -4.3871 -4.2284 -4.2284 -4.1684 -4.1684 -4.0396 -4.0396 -2.4331 -2.4331 -2.4215 -2.4215 -2.2538 -2.2538 -2.2451 -2.2451 -2.2350 -2.2350 -2.2175 -2.2175 -2.1213 -2.1213 -2.0977 -2.0977 -2.0907 -2.0907 -2.0578 -2.0578 -1.9608 -1.9608 -1.9378 -1.9378 -1.9309 -1.9309 -1.9090 -1.9090 -1.8584 -1.8584 -1.7883 -1.7883 -1.7823 -1.7823 -1.7689 -1.7689 -1.6846 -1.6846 -1.6154 -1.6154 1.7095 1.7095 2.5470 2.5470 2.5865 2.5865 2.9409 2.9409 3.0934 3.0934 3.2380 3.2380 3.3546 3.3546 4.2636 4.2636 4.2923 4.2923 4.4839 4.4839 4.5757 4.5757 4.5864 4.5864 7.1017 7.1017 7.4474 7.4474 7.5110 7.5110 7.7640 7.7640 7.9528 7.9528 8.1008 8.1008 8.2822 8.2822 8.3980 8.3980 8.5138 8.5138 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 0.0876 ( 31789 PWs) bands (ev): -41.2375 -41.2375 -41.2374 -41.2374 -41.2227 -41.2227 -41.1866 -41.1866 -41.0674 -41.0674 -41.0614 -41.0614 -41.0168 -41.0168 -41.0168 -41.0168 -4.3819 -4.3819 -4.2559 -4.2559 -4.1339 -4.1339 -4.0519 -4.0519 -2.4331 -2.4331 -2.4215 -2.4215 -2.2538 -2.2538 -2.2451 -2.2451 -2.2350 -2.2350 -2.2174 -2.2174 -2.1213 -2.1213 -2.0976 -2.0976 -2.0908 -2.0908 -2.0578 -2.0578 -1.9608 -1.9608 -1.9379 -1.9379 -1.9308 -1.9308 -1.9090 -1.9090 -1.8585 -1.8585 -1.7889 -1.7889 -1.7810 -1.7810 -1.7712 -1.7712 -1.6756 -1.6756 -1.6231 -1.6231 1.8203 1.8203 2.1701 2.1701 2.7367 2.7367 2.9743 2.9743 3.1198 3.1198 3.2508 3.2508 3.5963 3.5963 4.1719 4.1719 4.3002 4.3002 4.3211 4.3211 4.5659 4.5659 4.5798 4.5798 7.1923 7.1923 7.3978 7.3978 7.6273 7.6273 7.8281 7.8281 7.9298 7.9298 8.1578 8.1578 8.2519 8.2519 8.4042 8.4042 8.5147 8.5147 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 ( 31791 PWs) bands (ev): -41.2372 -41.2372 -41.2372 -41.2372 -41.2186 -41.2186 -41.1906 -41.1906 -41.0667 -41.0667 -41.0620 -41.0620 -41.0169 -41.0169 -41.0169 -41.0169 -4.0670 -4.0670 -3.9333 -3.9333 -3.8612 -3.8612 -3.7553 -3.7553 -2.4053 -2.4053 -2.3762 -2.3762 -2.2646 -2.2646 -2.2207 -2.2207 -2.2124 -2.2124 -2.1951 -2.1951 -2.1016 -2.1016 -2.0843 -2.0843 -2.0493 -2.0493 -2.0429 -2.0429 -1.9695 -1.9695 -1.9440 -1.9440 -1.8985 -1.8985 -1.8605 -1.8605 -1.8422 -1.8422 -1.7975 -1.7975 -1.7867 -1.7867 -1.7472 -1.7472 -1.6618 -1.6618 -1.5916 -1.5916 1.4291 1.4291 1.6604 1.6604 1.7384 1.7384 2.0162 2.0162 2.1918 2.1918 3.2202 3.2202 3.2438 3.2438 3.4151 3.4151 3.5670 3.5670 3.7202 3.7202 3.9683 3.9683 4.5256 4.5256 6.9279 6.9279 7.0981 7.0981 7.3028 7.3028 7.4627 7.4627 7.7578 7.7578 8.0244 8.0244 8.1052 8.1052 8.2230 8.2230 8.5961 8.5961 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 0.0876 ( 31799 PWs) bands (ev): -41.2372 -41.2372 -41.2372 -41.2372 -41.2186 -41.2186 -41.1906 -41.1906 -41.0667 -41.0667 -41.0620 -41.0620 -41.0169 -41.0169 -41.0169 -41.0169 -4.0633 -4.0633 -3.9500 -3.9500 -3.8406 -3.8406 -3.7630 -3.7630 -2.4053 -2.4053 -2.3762 -2.3762 -2.2646 -2.2646 -2.2207 -2.2207 -2.2124 -2.2124 -2.1951 -2.1951 -2.1016 -2.1016 -2.0843 -2.0843 -2.0494 -2.0494 -2.0429 -2.0429 -1.9695 -1.9695 -1.9440 -1.9440 -1.8985 -1.8985 -1.8605 -1.8605 -1.8422 -1.8422 -1.7978 -1.7978 -1.7863 -1.7863 -1.7500 -1.7500 -1.6529 -1.6529 -1.5981 -1.5981 1.4332 1.4332 1.6154 1.6154 1.8281 1.8281 1.9118 1.9118 2.3792 2.3792 2.7434 2.7434 3.3888 3.3888 3.5391 3.5391 3.7217 3.7217 3.8169 3.8169 3.9507 3.9507 4.3560 4.3560 6.9075 6.9075 7.0997 7.0997 7.2643 7.2643 7.5876 7.5876 7.6507 7.6507 7.8836 7.8836 8.0540 8.0540 8.3131 8.3131 8.9985 8.9985 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 ( 31837 PWs) bands (ev): -41.2370 -41.2370 -41.2370 -41.2370 -41.2137 -41.2137 -41.1954 -41.1954 -41.0658 -41.0658 -41.0628 -41.0628 -41.0171 -41.0171 -41.0171 -41.0171 -3.7194 -3.7194 -3.6376 -3.6376 -3.5425 -3.5425 -3.4786 -3.4786 -2.3596 -2.3596 -2.3289 -2.3289 -2.2735 -2.2735 -2.1806 -2.1806 -2.1774 -2.1774 -2.1579 -2.1579 -2.1069 -2.1069 -2.0279 -2.0279 -2.0049 -2.0049 -1.9871 -1.9871 -1.9706 -1.9706 -1.9470 -1.9470 -1.8491 -1.8491 -1.8162 -1.8162 -1.7999 -1.7999 -1.7889 -1.7889 -1.7798 -1.7798 -1.6828 -1.6828 -1.5945 -1.5945 -1.5159 -1.5159 0.3221 0.3221 0.5932 0.5932 0.6723 0.6723 1.0094 1.0094 2.7734 2.7734 2.8583 2.8583 3.0898 3.0898 3.2163 3.2163 3.5391 3.5391 3.6836 3.6836 3.7058 3.7058 4.2499 4.2499 6.2073 6.2073 6.5845 6.5845 6.6192 6.6192 7.2133 7.2133 7.4378 7.4378 7.5885 7.5885 7.7352 7.7352 8.5303 8.5303 8.5899 8.5899 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 0.0876 ( 31804 PWs) bands (ev): -41.2370 -41.2370 -41.2370 -41.2370 -41.2137 -41.2137 -41.1954 -41.1954 -41.0658 -41.0658 -41.0628 -41.0628 -41.0171 -41.0171 -41.0171 -41.0171 -3.7181 -3.7181 -3.6411 -3.6411 -3.5385 -3.5385 -3.4804 -3.4804 -2.3596 -2.3596 -2.3289 -2.3289 -2.2735 -2.2735 -2.1807 -2.1807 -2.1773 -2.1773 -2.1579 -2.1579 -2.1069 -2.1069 -2.0279 -2.0279 -2.0049 -2.0049 -1.9871 -1.9871 -1.9706 -1.9706 -1.9470 -1.9470 -1.8491 -1.8491 -1.8163 -1.8163 -1.7998 -1.7998 -1.7891 -1.7891 -1.7792 -1.7792 -1.6853 -1.6853 -1.5903 -1.5903 -1.5180 -1.5180 0.3294 0.3294 0.5254 0.5254 0.7894 0.7894 0.9444 0.9444 2.8448 2.8448 2.9125 2.9125 3.0490 3.0490 3.2595 3.2595 3.3130 3.3130 3.5113 3.5113 4.0214 4.0214 4.2441 4.2441 6.1910 6.1910 6.3225 6.3225 6.8787 6.8787 7.2968 7.2968 7.3848 7.3848 7.6281 7.6281 7.7964 7.7964 8.0908 8.0908 8.8512 8.8512 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 ( 31828 PWs) bands (ev): -41.2369 -41.2369 -41.2369 -41.2369 -41.2108 -41.2108 -41.1983 -41.1983 -41.0653 -41.0653 -41.0632 -41.0632 -41.0172 -41.0172 -41.0172 -41.0172 -3.5508 -3.5508 -3.5215 -3.5215 -3.3996 -3.3996 -3.3686 -3.3686 -2.3298 -2.3298 -2.3130 -2.3130 -2.2799 -2.2799 -2.1603 -2.1603 -2.1506 -2.1506 -2.1431 -2.1431 -2.1090 -2.1090 -1.9912 -1.9912 -1.9761 -1.9761 -1.9680 -1.9680 -1.9575 -1.9575 -1.9500 -1.9500 -1.8218 -1.8218 -1.8058 -1.8058 -1.7886 -1.7886 -1.7805 -1.7805 -1.6971 -1.6971 -1.6071 -1.6071 -1.5191 -1.5191 -1.4267 -1.4267 -0.1728 -0.1728 0.1062 0.1062 0.1798 0.1798 0.5513 0.5513 2.6753 2.6753 2.9368 2.9368 3.0511 3.0511 3.3994 3.3994 3.4582 3.4582 3.6271 3.6271 3.9431 3.9431 3.9547 3.9547 6.0311 6.0311 6.2165 6.2165 6.2268 6.2268 7.1324 7.1324 7.3123 7.3123 7.4609 7.4609 7.6417 7.6417 8.7565 8.7565 8.8519 8.8519 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 0.0876 ( 31814 PWs) bands (ev): -41.2369 -41.2369 -41.2369 -41.2369 -41.2108 -41.2108 -41.1983 -41.1983 -41.0653 -41.0653 -41.0632 -41.0632 -41.0172 -41.0172 -41.0172 -41.0172 -3.5507 -3.5507 -3.5215 -3.5215 -3.3996 -3.3996 -3.3686 -3.3686 -2.3298 -2.3298 -2.3130 -2.3130 -2.2799 -2.2799 -2.1604 -2.1604 -2.1504 -2.1504 -2.1432 -2.1432 -2.1090 -2.1090 -1.9912 -1.9912 -1.9762 -1.9762 -1.9680 -1.9680 -1.9575 -1.9575 -1.9500 -1.9500 -1.8217 -1.8217 -1.8060 -1.8060 -1.7886 -1.7886 -1.7805 -1.7805 -1.6970 -1.6970 -1.6071 -1.6071 -1.5191 -1.5191 -1.4267 -1.4267 -0.1658 -0.1658 0.0297 0.0297 0.3105 0.3105 0.4842 0.4842 2.6816 2.6816 2.8782 2.8782 3.1420 3.1420 3.3606 3.3606 3.5707 3.5707 3.6840 3.6840 3.8371 3.8371 3.8575 3.8575 5.9621 5.9621 6.0704 6.0704 6.6625 6.6625 7.1718 7.1718 7.3241 7.3241 7.4886 7.4886 7.6391 7.6391 8.1298 8.1298 8.4951 8.4951 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 ( 31767 PWs) bands (ev): -41.2370 -41.2370 -41.2370 -41.2370 -41.2142 -41.2142 -41.1950 -41.1950 -41.0659 -41.0659 -41.0627 -41.0627 -41.0171 -41.0171 -41.0171 -41.0171 -3.7543 -3.7543 -3.6593 -3.6593 -3.5725 -3.5725 -3.4977 -3.4977 -2.3828 -2.3828 -2.3380 -2.3380 -2.2765 -2.2765 -2.2000 -2.2000 -2.1684 -2.1684 -2.1546 -2.1546 -2.1124 -2.1124 -2.0587 -2.0587 -1.9904 -1.9904 -1.9862 -1.9862 -1.9743 -1.9743 -1.9469 -1.9469 -1.8750 -1.8750 -1.8166 -1.8166 -1.8068 -1.8068 -1.7951 -1.7951 -1.7832 -1.7832 -1.6839 -1.6839 -1.6032 -1.6032 -1.5135 -1.5135 0.5903 0.5903 0.8711 0.8711 0.9660 0.9660 1.2595 1.2595 2.5993 2.5993 2.6312 2.6312 2.7097 2.7097 2.8593 2.8593 2.9173 2.9173 3.6447 3.6447 3.6545 3.6545 4.4852 4.4852 5.9036 5.9036 6.9482 6.9482 6.9848 6.9848 8.1427 8.1427 8.3456 8.3456 8.4253 8.4253 8.5592 8.5592 8.7591 8.7591 9.0219 9.0219 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 0.0876 ( 31765 PWs) bands (ev): -41.2370 -41.2370 -41.2370 -41.2370 -41.2142 -41.2142 -41.1950 -41.1950 -41.0659 -41.0659 -41.0627 -41.0627 -41.0171 -41.0171 -41.0171 -41.0171 -3.7526 -3.7526 -3.6649 -3.6649 -3.5658 -3.5658 -3.5005 -3.5005 -2.3828 -2.3828 -2.3380 -2.3380 -2.2765 -2.2765 -2.2000 -2.2000 -2.1684 -2.1684 -2.1546 -2.1546 -2.1125 -2.1125 -2.0587 -2.0587 -1.9904 -1.9904 -1.9862 -1.9862 -1.9742 -1.9742 -1.9469 -1.9469 -1.8750 -1.8750 -1.8166 -1.8166 -1.8067 -1.8067 -1.7954 -1.7954 -1.7826 -1.7826 -1.6871 -1.6871 -1.5975 -1.5975 -1.5164 -1.5164 0.5984 0.5984 0.8151 0.8151 1.0599 1.0599 1.2038 1.2038 2.5991 2.5991 2.6492 2.6492 2.8311 2.8311 2.8629 2.8629 2.9096 2.9096 3.1986 3.1986 4.0609 4.0609 4.4142 4.4142 6.0524 6.0524 6.4777 6.4777 7.2778 7.2778 7.7564 7.7564 8.5429 8.5429 8.5864 8.5864 8.6651 8.6651 8.9479 8.9479 9.1634 9.1634 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 ( 31784 PWs) bands (ev): -41.2368 -41.2368 -41.2368 -41.2368 -41.2094 -41.2094 -41.1997 -41.1997 -41.0651 -41.0651 -41.0635 -41.0635 -41.0172 -41.0172 -41.0172 -41.0172 -3.5199 -3.5199 -3.4622 -3.4622 -3.3689 -3.3689 -3.3155 -3.3155 -2.3516 -2.3516 -2.3237 -2.3237 -2.2956 -2.2956 -2.1729 -2.1729 -2.1556 -2.1556 -2.1301 -2.1301 -2.0891 -2.0891 -2.0143 -2.0143 -1.9786 -1.9786 -1.9660 -1.9660 -1.9580 -1.9580 -1.9150 -1.9150 -1.8372 -1.8372 -1.8104 -1.8104 -1.7993 -1.7993 -1.7891 -1.7891 -1.6848 -1.6848 -1.5476 -1.5476 -1.4954 -1.4954 -1.3575 -1.3575 -0.0951 -0.0951 0.2556 0.2556 0.3396 0.3396 0.7539 0.7539 2.0916 2.0916 2.1965 2.1965 2.3253 2.3253 2.4950 2.4950 3.3896 3.3896 3.9998 3.9998 4.0380 4.0380 4.1616 4.1616 5.2370 5.2370 6.3106 6.3106 6.3735 6.3735 8.3412 8.3412 8.3438 8.3438 8.5635 8.5635 8.7738 8.7738 9.0633 9.0633 9.1616 9.1617 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 0.0876 ( 31790 PWs) bands (ev): -41.2368 -41.2368 -41.2368 -41.2368 -41.2094 -41.2094 -41.1997 -41.1997 -41.0651 -41.0651 -41.0635 -41.0635 -41.0172 -41.0172 -41.0172 -41.0172 -3.5198 -3.5198 -3.4625 -3.4625 -3.3687 -3.3687 -3.3156 -3.3156 -2.3516 -2.3516 -2.3237 -2.3237 -2.2956 -2.2956 -2.1729 -2.1729 -2.1556 -2.1556 -2.1301 -2.1301 -2.0891 -2.0891 -2.0143 -2.0143 -1.9786 -1.9786 -1.9661 -1.9661 -1.9580 -1.9580 -1.9150 -1.9150 -1.8372 -1.8372 -1.8104 -1.8104 -1.7993 -1.7993 -1.7891 -1.7891 -1.6847 -1.6847 -1.5482 -1.5482 -1.4949 -1.4949 -1.3575 -1.3575 -0.0819 -0.0819 0.1577 0.1577 0.4905 0.4905 0.6818 0.6818 2.0866 2.0866 2.1957 2.1957 2.3506 2.3506 2.4717 2.4717 3.5020 3.5020 3.7659 3.7659 4.1101 4.1101 4.2228 4.2228 5.3585 5.3585 5.7424 5.7424 7.1021 7.1021 7.9715 7.9715 8.3629 8.3629 8.6133 8.6133 8.7771 8.7771 8.8343 8.8343 8.9990 8.9990 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 0.7083 0.7083 0.0000 0.0000 0.0000 0.0000 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 ( 31797 PWs) bands (ev): -41.2368 -41.2368 -41.2368 -41.2368 -41.2046 -41.2046 -41.2046 -41.2046 -41.0643 -41.0643 -41.0643 -41.0643 -41.0172 -41.0172 -41.0172 -41.0172 -3.4463 -3.4463 -3.3819 -3.3819 -3.3054 -3.3054 -3.2430 -3.2430 -2.3488 -2.3488 -2.3243 -2.3243 -2.3068 -2.3068 -2.1700 -2.1700 -2.1563 -2.1563 -2.1401 -2.1401 -2.0456 -2.0456 -2.0056 -2.0056 -1.9835 -1.9835 -1.9746 -1.9746 -1.9631 -1.9631 -1.8784 -1.8784 -1.8230 -1.8230 -1.8134 -1.8134 -1.8120 -1.8120 -1.7925 -1.7925 -1.6131 -1.6131 -1.4447 -1.4447 -1.4289 -1.4289 -1.2544 -1.2544 -0.2913 -0.2913 0.1445 0.1445 0.2301 0.2301 0.7463 0.7463 1.7768 1.7768 1.8109 1.8109 1.9702 1.9702 2.0049 2.0049 4.0033 4.0033 4.0112 4.0112 4.2410 4.2410 4.2459 4.2459 4.4983 4.4983 6.1022 6.1022 6.1799 6.1799 8.2189 8.2189 8.2225 8.2225 9.1265 9.1265 9.5530 9.5530 9.5557 9.5557 9.9820 9.9820 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 0.0876 ( 31800 PWs) bands (ev): -41.2368 -41.2368 -41.2368 -41.2368 -41.2046 -41.2046 -41.2046 -41.2046 -41.0643 -41.0643 -41.0643 -41.0643 -41.0172 -41.0172 -41.0172 -41.0172 -3.4463 -3.4463 -3.3819 -3.3819 -3.3054 -3.3054 -3.2430 -3.2430 -2.3488 -2.3488 -2.3243 -2.3243 -2.3068 -2.3068 -2.1700 -2.1700 -2.1563 -2.1563 -2.1401 -2.1401 -2.0456 -2.0456 -2.0056 -2.0056 -1.9835 -1.9835 -1.9746 -1.9746 -1.9631 -1.9631 -1.8783 -1.8783 -1.8230 -1.8230 -1.8134 -1.8134 -1.8120 -1.8120 -1.7925 -1.7925 -1.6131 -1.6131 -1.4447 -1.4447 -1.4289 -1.4289 -1.2544 -1.2544 -0.2705 -0.2705 0.0084 0.0084 0.4263 0.4263 0.6587 0.6587 1.7797 1.7797 1.8140 1.8140 1.9662 1.9662 2.0005 2.0005 4.0395 4.0395 4.0466 4.0466 4.2016 4.2016 4.2073 4.2073 4.7100 4.7100 5.2984 5.2984 7.1649 7.1649 8.3074 8.3074 8.4130 8.4130 8.4161 8.4161 8.9657 8.9657 8.9674 8.9674 10.1064 10.1065 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 0.9951 0.9951 0.0000 0.0000 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 0.1283-0.0876 ( 31757 PWs) bands (ev): -41.2376 -41.2376 -41.2376 -41.2376 -41.2249 -41.2249 -41.1845 -41.1845 -41.0678 -41.0678 -41.0611 -41.0611 -41.0166 -41.0166 -41.0166 -41.0166 -4.5610 -4.5610 -4.4316 -4.4316 -4.3037 -4.3037 -4.2214 -4.2214 -2.4481 -2.4481 -2.4422 -2.4422 -2.2571 -2.2571 -2.2546 -2.2546 -2.2426 -2.2426 -2.2156 -2.2156 -2.1422 -2.1422 -2.1242 -2.1242 -2.0814 -2.0814 -2.0569 -2.0569 -1.9537 -1.9537 -1.9481 -1.9481 -1.9345 -1.9345 -1.9321 -1.9321 -1.8635 -1.8635 -1.7832 -1.7832 -1.7791 -1.7791 -1.7732 -1.7732 -1.6830 -1.6830 -1.6306 -1.6306 1.6157 1.6157 2.0059 2.0059 3.1726 3.1726 3.9165 3.9165 4.0924 4.0924 4.1354 4.1354 4.3527 4.3527 4.4331 4.4331 4.8268 4.8268 5.0062 5.0062 5.2670 5.2670 5.4691 5.4691 6.8511 6.8511 6.9416 6.9416 7.0969 7.0969 7.3207 7.3207 7.7637 7.7637 8.2764 8.2764 8.2951 8.2951 8.3125 8.3125 8.4760 8.4763 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 0.9995 0.9995 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0876 ( 31804 PWs) bands (ev): -41.2374 -41.2374 -41.2374 -41.2374 -41.2216 -41.2216 -41.1877 -41.1877 -41.0672 -41.0672 -41.0616 -41.0616 -41.0168 -41.0168 -41.0168 -41.0168 -4.2974 -4.2974 -4.1738 -4.1738 -4.0551 -4.0551 -3.9737 -3.9737 -2.4202 -2.4202 -2.4145 -2.4145 -2.2571 -2.2571 -2.2336 -2.2336 -2.2289 -2.2289 -2.2194 -2.2194 -2.1056 -2.1056 -2.0956 -2.0956 -2.0872 -2.0872 -2.0591 -2.0591 -1.9632 -1.9632 -1.9400 -1.9400 -1.9178 -1.9178 -1.9008 -1.9008 -1.8557 -1.8557 -1.7912 -1.7912 -1.7828 -1.7828 -1.7678 -1.7678 -1.6716 -1.6716 -1.6190 -1.6190 1.9009 1.9009 2.1353 2.1353 2.3418 2.3418 2.4742 2.4742 2.7492 2.7492 2.9035 2.9035 3.6070 3.6070 4.0666 4.0666 4.2508 4.2508 4.2928 4.2928 4.6144 4.6144 4.8706 4.8706 6.6035 6.6035 6.7746 6.7746 6.8830 6.8830 7.1059 7.1059 7.7527 7.7527 8.2178 8.2178 8.3006 8.3006 8.8896 8.8896 9.1181 9.1181 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 0.3849-0.0876 ( 31815 PWs) bands (ev): -41.2371 -41.2371 -41.2371 -41.2371 -41.2169 -41.2169 -41.1923 -41.1923 -41.0664 -41.0664 -41.0623 -41.0623 -41.0170 -41.0170 -41.0170 -41.0170 -3.9332 -3.9332 -3.8306 -3.8306 -3.7259 -3.7259 -3.6538 -3.6538 -2.3758 -2.3758 -2.3577 -2.3577 -2.2646 -2.2646 -2.2189 -2.2189 -2.1944 -2.1944 -2.1793 -2.1793 -2.0979 -2.0979 -2.0551 -2.0551 -2.0438 -2.0438 -2.0342 -2.0342 -1.9691 -1.9691 -1.9457 -1.9457 -1.8634 -1.8634 -1.8531 -1.8531 -1.8312 -1.8312 -1.7965 -1.7965 -1.7869 -1.7869 -1.7389 -1.7389 -1.6389 -1.6389 -1.5857 -1.5857 0.8703 0.8703 1.0617 1.0617 1.2931 1.2931 1.4608 1.4608 2.5226 2.5226 2.8996 2.8996 3.4955 3.4955 3.7348 3.7348 3.8617 3.8617 4.0789 4.0789 4.2955 4.2955 4.3604 4.3604 6.2144 6.2144 6.4109 6.4109 6.5830 6.5830 6.7983 6.7983 6.8865 6.8865 7.3130 7.3130 8.0983 8.0983 8.3737 8.3737 8.7609 8.7609 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 0.5132-0.0876 ( 31830 PWs) bands (ev): -41.2369 -41.2369 -41.2369 -41.2369 -41.2125 -41.2125 -41.1967 -41.1967 -41.0656 -41.0656 -41.0630 -41.0630 -41.0171 -41.0171 -41.0171 -41.0171 -3.6320 -3.6320 -3.5875 -3.5875 -3.4676 -3.4676 -3.4321 -3.4321 -2.3313 -2.3313 -2.3149 -2.3149 -2.2397 -2.2397 -2.2131 -2.2131 -2.1597 -2.1597 -2.1480 -2.1480 -2.0637 -2.0637 -2.0428 -2.0428 -1.9902 -1.9902 -1.9778 -1.9778 -1.9588 -1.9588 -1.9454 -1.9454 -1.8206 -1.8206 -1.8113 -1.8113 -1.7865 -1.7865 -1.7800 -1.7800 -1.7397 -1.7397 -1.6739 -1.6739 -1.5465 -1.5465 -1.5116 -1.5116 -0.0333 -0.0333 0.1506 0.1506 0.4060 0.4060 0.5739 0.5739 3.1648 3.1648 3.2029 3.2029 3.4310 3.4310 3.4857 3.4857 3.7833 3.7833 3.8657 3.8657 3.9737 3.9737 4.0682 4.0682 5.9374 5.9374 6.2095 6.2095 6.2752 6.2752 6.5046 6.5046 6.6700 6.6700 6.9700 6.9700 7.3741 7.3741 8.1081 8.1081 8.5402 8.5402 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 0.3208-0.0876 ( 31799 PWs) bands (ev): -41.2372 -41.2372 -41.2372 -41.2372 -41.2186 -41.2186 -41.1906 -41.1906 -41.0667 -41.0667 -41.0620 -41.0620 -41.0169 -41.0169 -41.0169 -41.0169 -4.0633 -4.0633 -3.9499 -3.9499 -3.8406 -3.8406 -3.7630 -3.7630 -2.4053 -2.4053 -2.3762 -2.3762 -2.2646 -2.2646 -2.2207 -2.2207 -2.2124 -2.2124 -2.1951 -2.1951 -2.1016 -2.1016 -2.0843 -2.0843 -2.0494 -2.0494 -2.0429 -2.0429 -1.9695 -1.9695 -1.9440 -1.9440 -1.8985 -1.8985 -1.8605 -1.8605 -1.8422 -1.8422 -1.7978 -1.7978 -1.7862 -1.7862 -1.7501 -1.7501 -1.6529 -1.6529 -1.5981 -1.5981 1.4323 1.4323 1.6225 1.6225 1.7987 1.7987 1.9418 1.9418 2.3654 2.3654 2.7541 2.7541 3.3826 3.3826 3.5334 3.5334 3.7290 3.7290 3.8308 3.8308 3.9342 3.9342 4.3600 4.3600 6.9289 6.9289 7.0240 7.0240 7.3800 7.3800 7.4788 7.4788 7.7133 7.7133 7.8688 7.8688 8.0809 8.0809 8.2728 8.2728 9.0337 9.0337 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 0.4491-0.0876 ( 31804 PWs) bands (ev): -41.2370 -41.2370 -41.2370 -41.2370 -41.2137 -41.2137 -41.1954 -41.1954 -41.0658 -41.0658 -41.0628 -41.0628 -41.0171 -41.0171 -41.0171 -41.0171 -3.7181 -3.7181 -3.6411 -3.6411 -3.5385 -3.5385 -3.4804 -3.4804 -2.3596 -2.3596 -2.3289 -2.3289 -2.2735 -2.2735 -2.1806 -2.1806 -2.1774 -2.1774 -2.1579 -2.1579 -2.1069 -2.1069 -2.0279 -2.0279 -2.0049 -2.0049 -1.9871 -1.9871 -1.9706 -1.9706 -1.9470 -1.9470 -1.8491 -1.8491 -1.8161 -1.8161 -1.8001 -1.8001 -1.7894 -1.7894 -1.7788 -1.7788 -1.6853 -1.6853 -1.5903 -1.5903 -1.5180 -1.5180 0.3283 0.3283 0.5293 0.5293 0.7818 0.7818 0.9493 0.9493 2.8294 2.8294 2.9414 2.9414 3.0357 3.0357 3.2451 3.2451 3.3237 3.3237 3.5186 3.5186 4.0112 4.0112 4.2507 4.2507 6.1832 6.1832 6.3230 6.3230 6.9006 6.9006 7.2597 7.2597 7.4686 7.4686 7.5731 7.5731 7.7887 7.7887 8.0590 8.0590 8.8605 8.8605 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 0.5132-0.0876 ( 31790 PWs) bands (ev): -41.2369 -41.2369 -41.2368 -41.2368 -41.2094 -41.2094 -41.1997 -41.1997 -41.0651 -41.0651 -41.0635 -41.0635 -41.0172 -41.0172 -41.0172 -41.0172 -3.5198 -3.5198 -3.4625 -3.4625 -3.3687 -3.3687 -3.3156 -3.3156 -2.3516 -2.3516 -2.3237 -2.3237 -2.2956 -2.2956 -2.1729 -2.1729 -2.1556 -2.1556 -2.1301 -2.1301 -2.0891 -2.0891 -2.0143 -2.0143 -1.9786 -1.9786 -1.9661 -1.9661 -1.9580 -1.9580 -1.9150 -1.9150 -1.8372 -1.8372 -1.8104 -1.8104 -1.7993 -1.7993 -1.7891 -1.7891 -1.6847 -1.6847 -1.5482 -1.5482 -1.4950 -1.4950 -1.3575 -1.3575 -0.0821 -0.0821 0.1586 0.1586 0.4888 0.4888 0.6829 0.6829 2.0865 2.0865 2.1965 2.1965 2.3495 2.3495 2.4721 2.4721 3.4997 3.4997 3.7710 3.7710 4.1038 4.1038 4.2271 4.2271 5.3527 5.3527 5.7491 5.7491 7.1002 7.1002 7.9720 7.9720 8.3522 8.3522 8.6369 8.6369 8.7290 8.7290 8.8233 8.8233 9.1224 9.1224 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 0.7884 0.7884 0.0000 0.0000 0.0000 0.0000 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 5.3706 ev ! total energy = -759.69736121 Ry Harris-Foulkes estimate = -759.69736121 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -450.72244642 Ry hartree contribution = 284.29700451 Ry xc contribution = -244.40332231 Ry ewald contribution = -348.86845538 Ry smearing contrib. (-TS) = -0.00014161 Ry convergence has been achieved in 12 iterations Writing output data file Li2ZnGe.save init_run : 13.25s CPU 13.44s WALL ( 1 calls) electrons : 328.93s CPU 336.71s WALL ( 1 calls) Called by init_run: wfcinit : 12.65s CPU 12.77s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 285.39s CPU 291.98s WALL ( 13 calls) sum_band : 42.22s CPU 42.93s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 1.12s CPU 1.59s WALL ( 13 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.24s CPU 1.20s WALL ( 837 calls) cegterg : 272.02s CPU 278.35s WALL ( 403 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.52s WALL ( 403 calls) addusdens : 0.64s CPU 1.01s WALL ( 13 calls) Called by *egterg: h_psi : 191.39s CPU 193.50s WALL ( 1809 calls) s_psi : 14.10s CPU 14.11s WALL ( 1809 calls) g_psi : 0.38s CPU 0.38s WALL ( 1375 calls) cdiaghg : 41.64s CPU 41.62s WALL ( 1747 calls) cegterg:over : 13.05s CPU 13.11s WALL ( 1375 calls) cegterg:upda : 11.32s CPU 11.37s WALL ( 1375 calls) cegterg:last : 4.36s CPU 4.40s WALL ( 403 calls) cdiaghg:chol : 1.79s CPU 1.75s WALL ( 1747 calls) cdiaghg:inve : 1.25s CPU 1.22s WALL ( 1747 calls) cdiaghg:para : 2.73s CPU 2.69s WALL ( 3494 calls) Called by h_psi: h_psi:vloc : 163.18s CPU 165.30s WALL ( 1809 calls) h_psi:vnl : 27.51s CPU 27.52s WALL ( 1809 calls) add_vuspsi : 13.47s CPU 13.48s WALL ( 1809 calls) General routines calbec : 19.16s CPU 19.18s WALL ( 2212 calls) fft : 0.21s CPU 0.21s WALL ( 249 calls) fftw : 188.35s CPU 190.75s WALL ( 531676 calls) Parallel routines fft_scatter : 104.93s CPU 105.73s WALL ( 531925 calls) PWSCF : 6m 1.55s CPU 6m13.49s WALL This run was terminated on: 22:54:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=