Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:37:24 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 39 11 2847 1353 205 Max 66 40 13 2852 1368 208 Sum 2347 1417 421 102527 48963 7407 bravais-lattice index = 14 lattice parameter (alat) = 9.3919 a.u. unit-cell volume = 799.7416 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.391938 celldm(2)= 1.000000 celldm(3)= 1.114688 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 1.114688 ) 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 0.897112 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mg 10.00 24.30500 Mg( 1.00) Zn 12.00 65.40900 Zn( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5573441 ) isym = 3 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5573441 ) isym = 4 180 deg rotation - cryst. axis [1,1,0] cryst. s( 4) = ( 0 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5573441 ) isym = 7 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5573441 ) isym = 8 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 8) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 4 -4 180 deg rotation - cryst. axis [1,1,0] C2'' -C2'' 3 -3 180 deg rotation - cryst. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 8 -8 inv. 180 deg rotation - cryst. axis [1,1,0] s_v''-s_v' 7 -7 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1794224), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3588448), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1924501 0.1794224), wk = 0.0444444 k( 6) = ( 0.0000000 0.1924501 0.3588448), wk = 0.0444444 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3849002 0.1794224), wk = 0.0444444 k( 9) = ( 0.0000000 0.3849002 0.3588448), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5773503 0.1794224), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5773503 0.3588448), wk = 0.0222222 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2886751 0.1794224), wk = 0.0222222 k( 15) = ( 0.1666667 0.2886751 0.3588448), wk = 0.0222222 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.4811252 0.1794224), wk = 0.0444444 k( 18) = ( 0.1666667 0.4811252 0.3588448), wk = 0.0444444 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1794224), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3588448), wk = 0.0222222 k( 22) = ( 0.1666667 -0.0962250 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.0962250 -0.1794224), wk = 0.0222222 k( 24) = ( 0.1666667 -0.0962250 -0.3588448), wk = 0.0222222 k( 25) = ( 0.3333333 -0.1924501 -0.0000000), wk = 0.0111111 k( 26) = ( 0.3333333 -0.1924501 -0.1794224), wk = 0.0222222 k( 27) = ( 0.3333333 -0.1924501 -0.3588448), wk = 0.0222222 k( 28) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 0.2886751 -0.1794224), wk = 0.0111111 k( 30) = ( -0.5000000 0.2886751 -0.3588448), wk = 0.0111111 k( 31) = ( -0.1666667 0.2886751 -0.0000000), wk = 0.0222222 k( 32) = ( -0.1666667 0.2886751 -0.1794224), wk = 0.0444444 k( 33) = ( -0.1666667 0.2886751 -0.3588448), wk = 0.0444444 k( 34) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0222222 k( 35) = ( 0.5000000 -0.0962250 -0.0000000), wk = 0.0222222 k( 36) = ( -0.1666667 0.4811252 -0.1794224), wk = 0.0444444 k( 37) = ( 0.5000000 -0.0962250 -0.1794224), wk = 0.0444444 k( 38) = ( -0.1666667 0.4811252 -0.3588448), wk = 0.0444444 k( 39) = ( 0.5000000 -0.0962250 -0.3588448), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0444444 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.1666667 -0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.1666667 -0.4000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0222222 k( 27) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 0.5000000 -0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 0.5000000 -0.4000000), wk = 0.0111111 k( 31) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0222222 k( 32) = ( -0.1666667 0.3333333 -0.2000000), wk = 0.0444444 k( 33) = ( -0.1666667 0.3333333 -0.4000000), wk = 0.0444444 k( 34) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0222222 k( 35) = ( 0.5000000 -0.3333333 -0.0000000), wk = 0.0222222 k( 36) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0444444 k( 37) = ( 0.5000000 -0.3333333 -0.2000000), wk = 0.0444444 k( 38) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0444444 k( 39) = ( 0.5000000 -0.3333333 -0.4000000), wk = 0.0444444 Dense grid: 102527 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 48963 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 366, 82) NL pseudopotentials 0.46 Mb ( 183, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2849) G-vector shells 0.01 Mb ( 1330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 366, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.41 Mb ( 164, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 67.98448, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.9 total cpu time spent up to now is 22.0 secs total energy = -846.67771383 Ry Harris-Foulkes estimate = -846.72679089 Ry estimated scf accuracy < 0.07369292 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.2 secs total energy = -846.68653460 Ry Harris-Foulkes estimate = -846.72802054 Ry estimated scf accuracy < 0.07965078 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.6 secs total energy = -846.70631561 Ry Harris-Foulkes estimate = -846.70771313 Ry estimated scf accuracy < 0.00343708 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.4 total cpu time spent up to now is 49.9 secs total energy = -846.70704758 Ry Harris-Foulkes estimate = -846.70710066 Ry estimated scf accuracy < 0.00015573 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 59.2 secs total energy = -846.70707761 Ry Harris-Foulkes estimate = -846.70709205 Ry estimated scf accuracy < 0.00002574 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 68.4 secs total energy = -846.70708511 Ry Harris-Foulkes estimate = -846.70709100 Ry estimated scf accuracy < 0.00001340 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.3 total cpu time spent up to now is 76.8 secs total energy = -846.70708779 Ry Harris-Foulkes estimate = -846.70708779 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 87.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6109 PWs) bands (ev): -68.8591 -68.8591 -68.8584 -68.8584 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5099 -35.5099 -35.5040 -35.5040 -1.2427 -1.2427 -0.3466 -0.3466 -0.3069 -0.3069 -0.2664 -0.2664 -0.2340 -0.2340 -0.1383 -0.1383 -0.1237 -0.1237 -0.0905 -0.0905 -0.0637 -0.0637 0.1605 0.1605 0.2367 0.2367 0.2574 0.2574 0.2631 0.2631 0.2868 0.2868 0.3345 0.3345 0.3587 0.3587 0.3825 0.3825 0.3971 0.3971 0.4752 0.4752 0.4932 0.4932 0.6508 0.6508 3.5983 3.5983 4.2757 4.2757 6.8279 6.8279 6.9824 6.9824 7.2888 7.2888 7.8480 7.8480 8.1659 8.1659 8.2518 8.2518 11.2456 11.2456 11.3368 11.3368 11.5002 11.5002 11.5583 11.5583 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 0.9981 0.9981 0.0000 0.0000 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 0.1794 ( 6127 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8002 -35.8002 -35.7974 -35.7974 -35.5149 -35.5149 -35.5138 -35.5138 -35.5092 -35.5092 -35.5045 -35.5045 -1.0660 -1.0660 -0.3072 -0.3072 -0.2808 -0.2808 -0.2634 -0.2634 -0.1967 -0.1967 -0.1452 -0.1452 -0.1221 -0.1221 -0.0932 -0.0932 -0.0650 -0.0650 0.1573 0.1573 0.1759 0.1759 0.2448 0.2448 0.2646 0.2646 0.3137 0.3137 0.3304 0.3304 0.3659 0.3659 0.3799 0.3799 0.3970 0.3970 0.4683 0.4683 0.4843 0.4843 0.6097 0.6097 2.2236 2.2236 5.7995 5.7995 6.9707 6.9707 7.2671 7.2671 7.4923 7.4923 8.0364 8.0364 8.3237 8.3237 8.4218 8.4218 10.1912 10.1912 10.3500 10.3500 10.4073 10.4073 10.7826 10.7826 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 0.9996 0.9996 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 k = 0.0000 0.0000 0.3588 ( 6170 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7994 -35.7994 -35.7983 -35.7983 -35.5148 -35.5148 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.6259 -0.6259 -0.3269 -0.3269 -0.2431 -0.2431 -0.2084 -0.2084 -0.1759 -0.1759 -0.1496 -0.1496 -0.0949 -0.0949 -0.0744 -0.0744 0.0047 0.0047 0.0972 0.0972 0.1556 0.1556 0.2034 0.2034 0.2673 0.2673 0.3208 0.3208 0.3525 0.3525 0.3757 0.3757 0.3835 0.3835 0.4155 0.4155 0.4603 0.4603 0.4798 0.4798 0.5222 0.5222 0.9473 0.9473 7.1979 7.1979 7.3576 7.3576 7.7583 7.7583 8.0720 8.0720 8.1957 8.1957 8.5121 8.5121 9.0549 9.0549 9.2533 9.2533 9.4195 9.4195 9.6509 9.6509 9.9371 9.9371 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 0.7732 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 6108 PWs) bands (ev): -68.8591 -68.8591 -68.8584 -68.8584 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5040 -35.5040 -1.0877 -1.0877 -0.3283 -0.3283 -0.3005 -0.3005 -0.2641 -0.2641 -0.2092 -0.2092 -0.1296 -0.1296 -0.1264 -0.1264 -0.0905 -0.0905 -0.0588 -0.0588 0.1621 0.1621 0.2301 0.2301 0.2484 0.2484 0.2795 0.2795 0.2979 0.2979 0.3340 0.3340 0.3483 0.3483 0.3782 0.3782 0.4090 0.4090 0.4705 0.4705 0.5033 0.5033 0.6474 0.6474 3.5896 3.5896 4.4923 4.4923 5.1685 5.1685 6.2886 6.2886 6.7352 6.7352 8.6577 8.6577 9.2430 9.2430 9.6504 9.6504 9.8284 9.8284 10.7950 10.7950 10.8872 10.8872 11.2527 11.2528 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 0.0000 0.0000 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 0.1925 0.1794 ( 6130 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7974 -35.7974 -35.5149 -35.5149 -35.5139 -35.5139 -35.5092 -35.5092 -35.5045 -35.5045 -0.9273 -0.9273 -0.3028 -0.3028 -0.2831 -0.2831 -0.2544 -0.2544 -0.1646 -0.1646 -0.1325 -0.1325 -0.1214 -0.1214 -0.0815 -0.0815 -0.0594 -0.0594 0.1615 0.1615 0.1861 0.1861 0.2334 0.2334 0.2725 0.2725 0.3133 0.3133 0.3320 0.3320 0.3608 0.3608 0.3794 0.3794 0.4057 0.4057 0.4659 0.4659 0.4936 0.4936 0.6061 0.6061 2.4005 2.4005 4.9878 4.9878 5.9900 5.9900 6.4644 6.4644 7.2983 7.2983 8.1729 8.1729 8.7147 8.7147 9.1479 9.1479 9.7814 9.7814 10.1822 10.1822 10.6854 10.6854 11.6684 11.6684 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 0.9963 0.9963 0.0000 0.0000 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 0.1925 0.3588 ( 6136 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5143 -35.5143 -35.5076 -35.5076 -35.5058 -35.5058 -0.5615 -0.5615 -0.3330 -0.3330 -0.2462 -0.2462 -0.2090 -0.2090 -0.1668 -0.1668 -0.1334 -0.1334 -0.0922 -0.0922 -0.0758 -0.0758 0.0800 0.0800 0.1165 0.1165 0.1747 0.1747 0.2162 0.2162 0.2767 0.2767 0.3190 0.3190 0.3460 0.3460 0.3713 0.3713 0.3918 0.3918 0.4318 0.4318 0.4660 0.4660 0.4932 0.4932 0.5259 0.5259 1.1308 1.1308 5.5695 5.5695 6.2954 6.2954 7.0045 7.0045 7.5260 7.5260 7.9640 7.9640 8.2135 8.2135 9.2113 9.2113 9.7778 9.7778 10.2072 10.2072 10.8158 10.8158 10.9781 10.9781 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 0.0000 0.0000 0.0000 0.0000 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 ( 6120 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5099 -35.5099 -35.5041 -35.5041 -0.8053 -0.8053 -0.3309 -0.3309 -0.2800 -0.2800 -0.2590 -0.2590 -0.1399 -0.1399 -0.1145 -0.1145 -0.0983 -0.0983 -0.0477 -0.0477 0.0666 0.0666 0.1482 0.1482 0.2294 0.2294 0.2546 0.2546 0.2863 0.2863 0.3087 0.3087 0.3314 0.3314 0.3626 0.3626 0.3903 0.3903 0.4316 0.4316 0.4611 0.4611 0.5322 0.5322 0.6505 0.6505 2.6864 2.6864 4.4635 4.4635 5.1431 5.1431 5.6118 5.6118 6.3223 6.3223 7.7821 7.7821 8.2861 8.2861 9.7305 9.7305 10.3579 10.3579 10.5759 10.5759 10.7655 10.7655 11.6215 11.6215 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 0.0000 0.0000 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 0.1794 ( 6145 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8002 -35.8002 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5092 -35.5092 -35.5046 -35.5046 -0.6985 -0.6985 -0.3069 -0.3069 -0.2845 -0.2845 -0.2430 -0.2430 -0.1353 -0.1353 -0.1264 -0.1264 -0.0911 -0.0911 -0.0578 -0.0578 0.1209 0.1209 0.1591 0.1591 0.2113 0.2113 0.2307 0.2307 0.2811 0.2811 0.3144 0.3144 0.3475 0.3475 0.3595 0.3595 0.4075 0.4075 0.4414 0.4414 0.4610 0.4610 0.5453 0.5453 0.6088 0.6088 2.6270 2.6270 3.5151 3.5151 5.4119 5.4119 5.8533 5.8533 6.5592 6.5592 7.5557 7.5557 8.6718 8.6718 8.9340 8.9340 10.0715 10.0715 11.1040 11.1040 11.5068 11.5068 12.6161 12.6161 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 0.0000 0.0000 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 0.3588 ( 6127 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4805 -0.4805 -0.3370 -0.3370 -0.2473 -0.2473 -0.2055 -0.2055 -0.1549 -0.1549 -0.1195 -0.1195 -0.0866 -0.0866 -0.0741 -0.0741 0.1205 0.1205 0.1598 0.1598 0.2082 0.2082 0.2364 0.2364 0.2856 0.2856 0.3148 0.3148 0.3403 0.3403 0.3617 0.3617 0.4265 0.4265 0.4583 0.4583 0.4775 0.4775 0.5132 0.5132 0.8660 0.8660 1.6974 1.6974 3.7385 3.7385 4.6222 4.6222 6.4409 6.4409 6.6231 6.6231 7.4712 7.4712 7.6076 7.6076 9.8831 9.8831 11.6098 11.6098 11.7671 11.7671 12.1637 12.1637 12.6260 12.6260 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6108 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7972 -35.7972 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.7102 -0.7102 -0.3362 -0.3362 -0.2783 -0.2783 -0.2555 -0.2555 -0.1393 -0.1393 -0.1069 -0.1069 -0.0889 -0.0889 -0.0376 -0.0376 0.1321 0.1321 0.2187 0.2187 0.2462 0.2462 0.2516 0.2516 0.2878 0.2878 0.3079 0.3079 0.3312 0.3312 0.3604 0.3604 0.4063 0.4063 0.4578 0.4578 0.5065 0.5065 0.6519 0.6519 0.9836 0.9836 1.5466 1.5466 4.5036 4.5036 5.3917 5.3917 6.0638 6.0638 6.4399 6.4399 6.5127 6.5127 7.3359 7.3359 9.7797 9.7797 10.1586 10.1586 10.5577 10.5577 10.8493 10.8493 12.9284 12.9284 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 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1794 ( 6098 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7974 -35.7974 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.6277 -0.6277 -0.3104 -0.3104 -0.2862 -0.2862 -0.2378 -0.2378 -0.1307 -0.1307 -0.1222 -0.1222 -0.0853 -0.0853 -0.0492 -0.0492 0.1384 0.1384 0.1879 0.1879 0.2294 0.2294 0.2474 0.2474 0.2803 0.2803 0.3149 0.3149 0.3478 0.3478 0.3671 0.3671 0.4099 0.4099 0.4542 0.4542 0.4896 0.4896 0.6056 0.6056 1.1012 1.1012 1.7632 1.7632 3.7489 3.7489 4.8223 4.8223 5.7190 5.7190 5.9033 5.9033 8.2454 8.2454 8.5169 8.5169 8.6206 8.6206 9.0900 9.0900 11.9914 11.9914 12.4564 12.4564 13.1676 13.1676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3588 ( 6110 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4568 -0.4568 -0.3368 -0.3368 -0.2468 -0.2468 -0.2010 -0.2010 -0.1507 -0.1507 -0.1178 -0.1178 -0.0839 -0.0839 -0.0718 -0.0718 0.1242 0.1242 0.1704 0.1704 0.2071 0.2071 0.2474 0.2474 0.2790 0.2790 0.3142 0.3142 0.3447 0.3447 0.3586 0.3586 0.4246 0.4246 0.4609 0.4609 0.4797 0.4797 0.5123 0.5123 1.5232 1.5232 2.1140 2.1140 2.8407 2.8407 3.5753 3.5753 6.2579 6.2579 6.3214 6.3214 7.2981 7.2981 7.3818 7.3818 10.6737 10.6737 11.1973 11.1973 13.2454 13.2454 13.5410 13.5410 13.6517 13.6517 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 0.9963 0.9963 0.3647 0.3647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6119 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8005 -35.8005 -35.7971 -35.7971 -35.5150 -35.5150 -35.5136 -35.5136 -35.5099 -35.5099 -35.5040 -35.5040 -0.8871 -0.8871 -0.3320 -0.3320 -0.2905 -0.2905 -0.2648 -0.2648 -0.1374 -0.1374 -0.1211 -0.1211 -0.0871 -0.0871 -0.0469 -0.0469 0.0195 0.0195 0.1464 0.1464 0.2474 0.2474 0.2604 0.2604 0.2677 0.2677 0.3002 0.3002 0.3149 0.3149 0.3468 0.3468 0.3878 0.3878 0.4141 0.4141 0.4695 0.4695 0.5135 0.5135 0.6401 0.6401 3.3463 3.3463 3.9237 3.9237 4.9188 4.9188 5.6050 5.6050 7.5112 7.5112 8.2136 8.2136 8.6946 8.6946 9.1361 9.1361 9.3455 9.3455 9.5783 9.5783 11.6692 11.6692 12.6535 12.6535 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1794 ( 6122 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5092 -35.5092 -35.5045 -35.5045 -0.7623 -0.7623 -0.3097 -0.3097 -0.2801 -0.2801 -0.2518 -0.2518 -0.1391 -0.1391 -0.1249 -0.1249 -0.0851 -0.0851 -0.0567 -0.0567 0.0863 0.0863 0.1527 0.1527 0.1956 0.1956 0.2400 0.2400 0.2754 0.2754 0.3076 0.3076 0.3292 0.3292 0.3564 0.3564 0.4026 0.4026 0.4183 0.4183 0.4665 0.4665 0.5078 0.5078 0.6008 0.6008 2.6761 2.6761 4.1156 4.1156 4.5640 4.5640 6.6597 6.6597 7.3521 7.3521 7.3934 7.3934 8.4424 8.4424 8.6458 8.6458 10.6986 10.6986 10.7787 10.7787 11.4957 11.4957 11.7544 11.7544 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 0.8356 0.8356 0.1968 0.1968 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 = 0.1667 0.2887 0.3588 ( 6133 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4979 -0.4979 -0.3245 -0.3245 -0.2550 -0.2550 -0.2119 -0.2119 -0.1613 -0.1613 -0.1210 -0.1210 -0.0860 -0.0860 -0.0768 -0.0768 0.1140 0.1140 0.1436 0.1436 0.2098 0.2098 0.2360 0.2360 0.2849 0.2849 0.3140 0.3140 0.3302 0.3302 0.3644 0.3644 0.4231 0.4231 0.4468 0.4468 0.4723 0.4723 0.5192 0.5192 0.7167 0.7167 1.5175 1.5175 4.6818 4.6818 5.0544 5.0544 5.6110 5.6110 6.0408 6.0408 8.8687 8.8687 9.0752 9.0752 9.6656 9.6656 9.9477 9.9477 10.1077 10.1077 12.1004 12.1004 13.0472 13.0474 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 6115 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.7236 -0.7236 -0.3325 -0.3325 -0.2850 -0.2850 -0.2617 -0.2617 -0.1469 -0.1469 -0.1073 -0.1073 -0.0816 -0.0816 -0.0414 -0.0414 0.1325 0.1325 0.2315 0.2315 0.2537 0.2537 0.2728 0.2728 0.2887 0.2887 0.3043 0.3043 0.3265 0.3265 0.3758 0.3758 0.4076 0.4076 0.4598 0.4598 0.5128 0.5128 0.6371 0.6371 0.7688 0.7688 2.1555 2.1555 3.3754 3.3754 5.7670 5.7670 5.7715 5.7715 7.0824 7.0824 7.1839 7.1839 8.2690 8.2690 8.5646 8.5646 8.6136 8.6136 10.6122 10.6122 12.3865 12.3865 12.5650 12.5650 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 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 = 0.1667 0.4811 0.1794 ( 6100 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.6371 -0.6371 -0.3097 -0.3097 -0.2832 -0.2832 -0.2429 -0.2429 -0.1356 -0.1356 -0.1235 -0.1235 -0.0800 -0.0800 -0.0518 -0.0518 0.1389 0.1389 0.1987 0.1987 0.2303 0.2303 0.2632 0.2632 0.2901 0.2901 0.3059 0.3059 0.3381 0.3381 0.3723 0.3723 0.4079 0.4079 0.4526 0.4526 0.4978 0.4978 0.5953 0.5953 0.9189 0.9189 2.3125 2.3125 3.3361 3.3361 4.4156 4.4156 5.4625 5.4625 6.8061 6.8061 7.7984 7.7984 8.1866 8.1866 9.5720 9.5720 10.2410 10.2410 10.5861 10.5861 11.4948 11.4948 13.0726 13.0726 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 0.0000 0.0000 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 = 0.1667 0.4811 0.3588 ( 6112 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4545 -0.4545 -0.3267 -0.3267 -0.2496 -0.2496 -0.2054 -0.2054 -0.1533 -0.1533 -0.1150 -0.1150 -0.0793 -0.0793 -0.0718 -0.0718 0.1244 0.1244 0.1652 0.1652 0.2071 0.2071 0.2471 0.2471 0.2935 0.2935 0.3074 0.3074 0.3322 0.3322 0.3562 0.3562 0.4318 0.4318 0.4489 0.4489 0.4771 0.4771 0.5116 0.5116 1.3837 1.3837 2.1377 2.1377 3.2518 3.2518 4.1481 4.1481 4.5735 4.5735 5.4993 5.4993 8.5360 8.5360 9.4618 9.4618 10.4777 10.4777 11.1436 11.1436 11.5786 11.5786 12.3755 12.3755 12.8869 12.8869 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 0.0000 0.0000 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 ( 6102 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.6728 -0.6728 -0.3192 -0.3192 -0.2907 -0.2907 -0.2598 -0.2598 -0.1730 -0.1730 -0.1098 -0.1098 -0.0730 -0.0730 -0.0416 -0.0416 0.1326 0.1326 0.2168 0.2168 0.2646 0.2646 0.2816 0.2816 0.3012 0.3012 0.3278 0.3278 0.3370 0.3370 0.3934 0.3934 0.4009 0.4009 0.4492 0.4492 0.5279 0.5279 0.6422 0.6422 1.3066 1.3066 1.8807 1.8807 2.4656 2.4656 5.9486 5.9486 6.5963 6.5963 7.0635 7.0635 7.1806 7.1806 7.2281 7.2281 7.8430 7.8430 10.2485 10.2485 10.4350 10.4350 10.6471 10.6471 14.0728 14.0728 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 k = 0.3333 0.5774 0.1794 ( 6096 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.5969 -0.5969 -0.3018 -0.3018 -0.2803 -0.2803 -0.2373 -0.2373 -0.1554 -0.1554 -0.1138 -0.1138 -0.0817 -0.0817 -0.0494 -0.0494 0.1329 0.1329 0.2017 0.2017 0.2337 0.2337 0.2807 0.2807 0.2934 0.2934 0.3208 0.3208 0.3368 0.3368 0.3798 0.3798 0.4009 0.4009 0.4419 0.4419 0.5104 0.5104 0.5906 0.5906 1.4575 1.4575 2.0665 2.0665 2.6819 2.6819 4.5101 4.5101 5.4538 5.4538 5.7933 5.7933 8.4373 8.4373 8.9979 8.9979 9.5479 9.5479 10.4290 10.4290 10.6904 10.6904 10.9778 10.9778 12.9776 12.9776 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 0.0000 0.0000 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 0.3588 ( 6099 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5143 -35.5143 -35.5076 -35.5076 -35.5058 -35.5058 -0.4358 -0.4358 -0.3225 -0.3225 -0.2344 -0.2344 -0.1949 -0.1949 -0.1477 -0.1477 -0.1141 -0.1141 -0.0800 -0.0800 -0.0657 -0.0657 0.1271 0.1271 0.1690 0.1690 0.2049 0.2049 0.2504 0.2504 0.2908 0.2908 0.3129 0.3129 0.3316 0.3316 0.3545 0.3545 0.4240 0.4240 0.4423 0.4423 0.4707 0.4707 0.4954 0.4954 1.9027 1.9027 2.3499 2.3499 3.2462 3.2462 3.4681 3.4681 4.2304 4.2304 4.4828 4.4828 10.4202 10.4202 10.4816 10.4816 10.8729 10.8729 11.4342 11.4342 11.6673 11.6673 11.7420 11.7420 12.1713 12.1714 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 0.0000 0.0000 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 = 0.1667-0.0962-0.0000 ( 6108 PWs) bands (ev): -68.8591 -68.8591 -68.8584 -68.8584 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5099 -35.5099 -35.5040 -35.5040 -1.0642 -1.0642 -0.3185 -0.3185 -0.2971 -0.2971 -0.2626 -0.2626 -0.2437 -0.2437 -0.1511 -0.1511 -0.1250 -0.1250 -0.0987 -0.0987 -0.0690 -0.0690 0.1786 0.1786 0.1997 0.1997 0.2673 0.2673 0.2872 0.2872 0.3068 0.3068 0.3390 0.3390 0.3648 0.3648 0.3852 0.3852 0.4028 0.4028 0.4639 0.4639 0.5040 0.5040 0.6482 0.6482 3.6249 3.6249 4.5000 4.5000 5.0112 5.0112 6.3235 6.3235 6.6344 6.6344 9.1001 9.1001 9.1644 9.1644 9.8187 9.8187 10.1045 10.1045 10.4297 10.4297 10.8989 10.8989 11.0500 11.0500 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 0.0000 0.0000 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 = 0.1667-0.0962-0.1794 ( 6130 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5092 -35.5092 -35.5045 -35.5045 -0.9044 -0.9044 -0.3042 -0.3042 -0.2831 -0.2831 -0.2456 -0.2456 -0.1908 -0.1908 -0.1376 -0.1376 -0.1243 -0.1243 -0.0890 -0.0890 -0.0666 -0.0666 0.1749 0.1749 0.1851 0.1851 0.2293 0.2293 0.2773 0.2773 0.3178 0.3178 0.3357 0.3357 0.3629 0.3629 0.3833 0.3833 0.4055 0.4055 0.4637 0.4637 0.4952 0.4952 0.6026 0.6026 2.4089 2.4089 4.8436 4.8436 6.1321 6.1321 6.5388 6.5388 6.8708 6.8708 8.4816 8.4816 9.1670 9.1670 9.2927 9.2927 9.7706 9.7706 9.8000 9.8000 10.5874 10.5874 11.7433 11.7433 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 0.0000 0.0000 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 = 0.1667-0.0962-0.3588 ( 6136 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.5524 -0.5524 -0.3503 -0.3503 -0.2343 -0.2343 -0.2015 -0.2015 -0.1614 -0.1614 -0.1314 -0.1314 -0.0862 -0.0862 -0.0752 -0.0752 0.0874 0.0874 0.1287 0.1287 0.1688 0.1688 0.2111 0.2111 0.2884 0.2884 0.3199 0.3199 0.3532 0.3532 0.3578 0.3578 0.3885 0.3885 0.4316 0.4316 0.4725 0.4725 0.4824 0.4824 0.5088 0.5088 1.1147 1.1147 5.4064 5.4064 6.1488 6.1488 7.1657 7.1657 7.7348 7.7348 8.1511 8.1511 8.4720 8.4720 8.7961 8.7961 10.0301 10.0301 10.0452 10.0452 10.4487 10.4487 10.9013 10.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1925-0.0000 ( 6120 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.7411 -0.7411 -0.3060 -0.3060 -0.2812 -0.2812 -0.2448 -0.2448 -0.2097 -0.2097 -0.1215 -0.1215 -0.0800 -0.0800 -0.0585 -0.0585 -0.0038 -0.0038 0.1623 0.1623 0.2213 0.2213 0.2923 0.2923 0.3080 0.3080 0.3213 0.3213 0.3389 0.3389 0.3563 0.3563 0.3994 0.3994 0.4116 0.4116 0.4537 0.4537 0.5336 0.5336 0.6515 0.6515 2.5756 2.5756 4.5902 4.5902 5.1780 5.1780 5.5540 5.5540 5.9571 5.9571 7.8770 7.8770 8.6098 8.6098 10.2330 10.2330 10.3333 10.3333 10.6431 10.6431 10.7500 10.7500 11.3660 11.3660 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 0.0000 0.0000 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 = 0.3333-0.1925-0.1794 ( 6145 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8002 -35.8002 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5092 -35.5092 -35.5046 -35.5046 -0.6435 -0.6435 -0.3061 -0.3061 -0.2683 -0.2683 -0.2258 -0.2258 -0.1796 -0.1796 -0.1218 -0.1218 -0.0888 -0.0888 -0.0578 -0.0578 0.0804 0.0804 0.1607 0.1607 0.2129 0.2129 0.2471 0.2471 0.3087 0.3087 0.3272 0.3272 0.3463 0.3463 0.3714 0.3714 0.3873 0.3873 0.4088 0.4088 0.4799 0.4799 0.5238 0.5238 0.6027 0.6027 2.5963 2.5963 3.4275 3.4275 5.3867 5.3867 5.7835 5.7835 6.5226 6.5226 7.6978 7.6978 8.8698 8.8698 9.0102 9.0102 10.2557 10.2557 11.2652 11.2652 11.3303 11.3303 12.3921 12.3921 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 0.0000 0.0000 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 = 0.3333-0.1925-0.3588 ( 6127 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5148 -35.5148 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4571 -0.4571 -0.3447 -0.3447 -0.2150 -0.2150 -0.1833 -0.1833 -0.1391 -0.1391 -0.1286 -0.1286 -0.0905 -0.0905 -0.0675 -0.0675 0.1387 0.1387 0.1686 0.1686 0.1991 0.1991 0.2353 0.2353 0.2870 0.2870 0.3273 0.3273 0.3383 0.3383 0.3569 0.3569 0.4072 0.4072 0.4447 0.4447 0.4712 0.4712 0.4923 0.4923 0.8448 0.8448 1.7055 1.7055 3.5779 3.5779 4.4485 4.4485 6.4476 6.4476 6.9337 6.9337 7.4945 7.4945 7.7776 7.7776 9.7833 9.7833 11.8353 11.8353 11.8910 11.8910 12.0933 12.0933 12.6414 12.6414 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 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 k =-0.5000 0.2887 0.0000 ( 6108 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.6591 -0.6591 -0.3116 -0.3116 -0.2915 -0.2915 -0.2402 -0.2402 -0.2171 -0.2171 -0.1177 -0.1177 -0.0644 -0.0644 -0.0398 -0.0398 0.1370 0.1370 0.1832 0.1832 0.2777 0.2777 0.2868 0.2868 0.3040 0.3040 0.3493 0.3493 0.3561 0.3561 0.3779 0.3779 0.4264 0.4264 0.4288 0.4288 0.5495 0.5495 0.6452 0.6452 1.0218 1.0218 1.2102 1.2102 4.9413 4.9413 5.2824 5.2824 5.6147 5.6147 6.3072 6.3072 6.3129 6.3129 7.9353 7.9353 10.0229 10.0229 10.2787 10.2787 10.4867 10.4867 10.9808 10.9808 12.6511 12.6513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2887-0.1794 ( 6098 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.5844 -0.5844 -0.2979 -0.2979 -0.2696 -0.2696 -0.2184 -0.2184 -0.1924 -0.1924 -0.1109 -0.1109 -0.0790 -0.0790 -0.0423 -0.0423 0.1272 0.1272 0.1833 0.1833 0.2504 0.2504 0.2601 0.2601 0.3257 0.3257 0.3304 0.3304 0.3422 0.3422 0.3614 0.3614 0.4118 0.4118 0.4164 0.4164 0.5256 0.5256 0.5860 0.5860 1.1936 1.1936 1.4448 1.4448 4.1532 4.1532 4.2812 4.2812 5.5191 5.5191 6.2506 6.2506 8.1464 8.1464 8.6718 8.6718 8.8117 8.8117 9.1912 9.1912 12.2744 12.2744 12.4343 12.4343 12.8519 12.8519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2887-0.3588 ( 6110 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5075 -35.5075 -35.5058 -35.5058 -0.4291 -0.4291 -0.3205 -0.3205 -0.2056 -0.2056 -0.1733 -0.1733 -0.1423 -0.1423 -0.1216 -0.1216 -0.0997 -0.0997 -0.0629 -0.0629 0.1285 0.1285 0.1760 0.1760 0.2162 0.2162 0.2338 0.2338 0.2844 0.2844 0.3409 0.3409 0.3511 0.3511 0.3544 0.3544 0.3819 0.3819 0.4247 0.4247 0.4576 0.4576 0.4863 0.4863 1.6844 1.6844 1.9559 1.9559 2.9073 2.9073 3.1848 3.1848 6.1991 6.1991 6.6853 6.6853 7.2661 7.2661 7.5471 7.5471 10.6378 10.6378 11.4790 11.4790 13.3138 13.3139 13.3842 13.3842 13.5956 13.5956 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.2887-0.0000 ( 6119 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5099 -35.5099 -35.5041 -35.5041 -0.8297 -0.8297 -0.3123 -0.3123 -0.2754 -0.2754 -0.2538 -0.2538 -0.1848 -0.1848 -0.1364 -0.1364 -0.1132 -0.1132 -0.0629 -0.0629 -0.0555 -0.0555 0.1747 0.1747 0.1979 0.1979 0.2828 0.2828 0.2944 0.2944 0.3086 0.3086 0.3446 0.3446 0.3592 0.3592 0.3839 0.3839 0.4182 0.4182 0.4558 0.4558 0.5234 0.5234 0.6501 0.6501 3.1931 3.1931 4.3872 4.3872 4.9190 4.9190 4.9438 4.9438 7.7677 7.7677 8.4006 8.4006 8.6748 8.6748 9.2276 9.2276 9.2478 9.2478 9.8880 9.8880 11.7875 11.7875 12.1464 12.1464 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.2887-0.1794 ( 6122 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.7124 -0.7124 -0.3017 -0.3017 -0.2816 -0.2816 -0.2365 -0.2365 -0.1576 -0.1576 -0.1301 -0.1301 -0.0961 -0.0961 -0.0691 -0.0691 0.0216 0.0216 0.1734 0.1734 0.1959 0.1959 0.2348 0.2348 0.2884 0.2884 0.3192 0.3192 0.3461 0.3461 0.3632 0.3632 0.3884 0.3884 0.4145 0.4145 0.4602 0.4602 0.5152 0.5152 0.6022 0.6022 2.6956 2.6956 3.9563 3.9563 4.5918 4.5918 6.7241 6.7241 6.9718 6.9718 7.6604 7.6604 8.5888 8.5888 8.8287 8.8287 10.8200 10.8200 11.0741 11.0741 11.2900 11.2900 11.6165 11.6165 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 0.0000 0.0000 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 =-0.1667 0.2887-0.3588 ( 6133 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5148 -35.5148 -35.5144 -35.5144 -35.5076 -35.5076 -35.5058 -35.5058 -0.4842 -0.4842 -0.3501 -0.3501 -0.2303 -0.2303 -0.1962 -0.1962 -0.1496 -0.1496 -0.1225 -0.1225 -0.0850 -0.0850 -0.0720 -0.0720 0.1284 0.1284 0.1622 0.1622 0.1962 0.1962 0.2262 0.2262 0.2853 0.2853 0.3236 0.3236 0.3406 0.3406 0.3622 0.3622 0.4181 0.4181 0.4592 0.4592 0.4799 0.4799 0.4991 0.4991 0.6717 0.6717 1.5100 1.5100 4.3529 4.3529 4.8688 4.8688 5.9055 5.9055 6.4426 6.4426 8.5135 8.5135 9.0444 9.0444 9.7940 9.7940 9.8948 9.8948 10.3897 10.3897 12.1913 12.1913 12.6480 12.6480 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 0.0000 0.0000 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 =-0.1667 0.4811-0.0000 ( 6115 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.6985 -0.6985 -0.3252 -0.3252 -0.2817 -0.2817 -0.2547 -0.2547 -0.1612 -0.1612 -0.1139 -0.1139 -0.0841 -0.0841 -0.0453 -0.0453 0.1380 0.1380 0.2022 0.2022 0.2378 0.2378 0.2817 0.2817 0.2993 0.2993 0.3076 0.3076 0.3326 0.3326 0.3750 0.3750 0.4020 0.4020 0.4559 0.4559 0.5037 0.5037 0.6462 0.6462 0.7872 0.7872 2.0769 2.0769 3.5272 3.5272 5.4114 5.4114 5.8099 5.8099 7.1250 7.1250 7.5511 7.5511 7.9828 7.9828 8.6168 8.6168 8.6577 8.6577 10.8775 10.8775 12.4099 12.4099 12.4239 12.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0962-0.0000 ( 6115 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8004 -35.8004 -35.7971 -35.7971 -35.5149 -35.5149 -35.5136 -35.5136 -35.5098 -35.5098 -35.5041 -35.5041 -0.6724 -0.6724 -0.3110 -0.3110 -0.2895 -0.2895 -0.2487 -0.2487 -0.2002 -0.2002 -0.1185 -0.1185 -0.0705 -0.0705 -0.0449 -0.0449 0.1362 0.1362 0.1867 0.1867 0.2630 0.2630 0.2927 0.2927 0.3031 0.3031 0.3350 0.3350 0.3512 0.3512 0.3779 0.3779 0.4131 0.4131 0.4383 0.4383 0.5280 0.5280 0.6372 0.6372 0.7418 0.7418 1.9294 1.9294 3.6268 3.6268 5.4804 5.4804 5.8472 5.8472 6.7264 6.7264 7.1845 7.1845 8.5238 8.5238 8.7549 8.7549 9.0658 9.0658 10.4571 10.4571 12.3382 12.3382 12.3899 12.3899 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 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 =-0.1667 0.4811-0.1794 ( 6100 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.6169 -0.6169 -0.3020 -0.3020 -0.2873 -0.2873 -0.2352 -0.2352 -0.1464 -0.1464 -0.1193 -0.1193 -0.0849 -0.0849 -0.0527 -0.0527 0.1347 0.1347 0.1949 0.1949 0.2221 0.2221 0.2605 0.2605 0.2896 0.2896 0.3139 0.3139 0.3405 0.3405 0.3778 0.3778 0.4060 0.4060 0.4483 0.4483 0.4949 0.4949 0.5984 0.5984 0.9228 0.9228 2.2379 2.2379 3.5614 3.5614 4.0856 4.0856 5.6364 5.6364 6.8815 6.8815 7.4573 7.4573 8.5339 8.5339 9.4392 9.4392 10.0810 10.0810 11.0799 11.0799 11.4462 11.4462 12.8870 12.8870 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0962-0.1794 ( 6100 PWs) bands (ev): -68.8591 -68.8591 -68.8585 -68.8585 -35.8001 -35.8001 -35.7975 -35.7975 -35.5149 -35.5149 -35.5139 -35.5139 -35.5091 -35.5091 -35.5045 -35.5045 -0.5949 -0.5949 -0.2994 -0.2994 -0.2740 -0.2740 -0.2267 -0.2267 -0.1767 -0.1767 -0.1138 -0.1138 -0.0835 -0.0835 -0.0480 -0.0480 0.1310 0.1310 0.1849 0.1849 0.2411 0.2411 0.2619 0.2619 0.3116 0.3116 0.3291 0.3291 0.3385 0.3385 0.3705 0.3705 0.4059 0.4059 0.4288 0.4288 0.5149 0.5149 0.5878 0.5878 0.9110 0.9110 2.1042 2.1042 3.6413 3.6413 4.1117 4.1117 5.4297 5.4297 7.0477 7.0477 7.5433 7.5433 8.3032 8.3032 9.7977 9.7977 10.4281 10.4281 10.7656 10.7656 11.2765 11.2765 12.8032 12.8032 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 0.0000 0.0000 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 =-0.1667 0.4811-0.3588 ( 6112 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5075 -35.5075 -35.5058 -35.5058 -0.4500 -0.4500 -0.3360 -0.3360 -0.2372 -0.2372 -0.1964 -0.1964 -0.1476 -0.1476 -0.1169 -0.1169 -0.0821 -0.0821 -0.0680 -0.0680 0.1271 0.1271 0.1721 0.1721 0.2025 0.2025 0.2437 0.2437 0.2819 0.2819 0.3173 0.3173 0.3396 0.3396 0.3581 0.3581 0.4210 0.4210 0.4539 0.4539 0.4772 0.4772 0.5041 0.5041 1.3894 1.3894 2.1533 2.1533 3.1906 3.1906 3.8487 3.8487 4.8470 4.8470 5.6094 5.6094 8.4442 8.4442 9.4193 9.4193 10.4139 10.4139 11.3413 11.3413 11.5983 11.5983 12.4257 12.4257 13.2728 13.2728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0962-0.3588 ( 6112 PWs) bands (ev): -68.8589 -68.8589 -68.8587 -68.8587 -35.7993 -35.7993 -35.7983 -35.7983 -35.5147 -35.5147 -35.5144 -35.5144 -35.5075 -35.5075 -35.5058 -35.5058 -0.4361 -0.4361 -0.3277 -0.3277 -0.2166 -0.2166 -0.1832 -0.1832 -0.1417 -0.1417 -0.1202 -0.1202 -0.0908 -0.0908 -0.0635 -0.0635 0.1302 0.1302 0.1714 0.1714 0.2070 0.2070 0.2462 0.2462 0.2817 0.2817 0.3278 0.3278 0.3384 0.3384 0.3563 0.3563 0.4041 0.4041 0.4379 0.4379 0.4645 0.4645 0.4903 0.4903 1.4193 1.4193 2.1657 2.1657 3.0672 3.0672 3.7182 3.7182 4.8952 4.8952 5.7352 5.7352 8.5281 8.5281 9.5034 9.5034 10.3302 10.3302 11.4803 11.4803 11.9346 11.9346 12.0553 12.0553 12.9658 12.9658 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 0.0000 0.0000 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 7.3743 ev ! total energy = -846.70708784 Ry Harris-Foulkes estimate = -846.70708784 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -500.10759766 Ry hartree contribution = 307.46821087 Ry xc contribution = -223.58354156 Ry ewald contribution = -430.48406602 Ry smearing contrib. (-TS) = -0.00009347 Ry convergence has been achieved in 8 iterations Writing output data file MgZn2.save init_run : 2.85s CPU 2.98s WALL ( 1 calls) electrons : 82.48s CPU 83.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 2.50s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 71.40s CPU 72.32s WALL ( 9 calls) sum_band : 10.38s CPU 10.49s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.63s CPU 0.68s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 741 calls) cegterg : 68.61s CPU 69.36s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.66s WALL ( 351 calls) addusdens : 0.40s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 43.38s CPU 43.91s WALL ( 1536 calls) s_psi : 2.68s CPU 2.74s WALL ( 1536 calls) g_psi : 0.11s CPU 0.11s WALL ( 1146 calls) cdiaghg : 16.06s CPU 16.28s WALL ( 1458 calls) cegterg:over : 2.99s CPU 3.04s WALL ( 1146 calls) cegterg:upda : 2.40s CPU 2.29s WALL ( 1146 calls) cegterg:last : 0.80s CPU 0.83s WALL ( 351 calls) cdiaghg:chol : 0.99s CPU 0.96s WALL ( 1458 calls) cdiaghg:inve : 0.68s CPU 0.67s WALL ( 1458 calls) cdiaghg:para : 1.10s CPU 1.18s WALL ( 2916 calls) Called by h_psi: h_psi:vloc : 37.16s CPU 37.65s WALL ( 1536 calls) h_psi:vnl : 6.08s CPU 6.11s WALL ( 1536 calls) add_vuspsi : 3.32s CPU 3.21s WALL ( 1536 calls) General routines calbec : 3.74s CPU 3.89s WALL ( 1887 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 41.06s CPU 41.70s WALL ( 380488 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 14.16s CPU 14.61s WALL ( 380833 calls) PWSCF : 1m29.82s CPU 1m32.57s WALL This run was terminated on: 20:38:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=