Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 8:46 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 135 49 14 7215 1586 256 Max 136 50 16 7220 1612 259 Sum 4873 1791 537 259801 57431 9251 bravais-lattice index = 14 lattice parameter (alat) = 10.7047 a.u. unit-cell volume = 936.9873 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 646.0000 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)= 10.704718 celldm(2)= 1.000000 celldm(3)= 0.924851 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.563793 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.563793 0.825916 0.000000 ) a(3) = ( 0.000000 0.000000 0.924851 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.682627 -0.000000 ) b(2) = ( 0.000000 1.210777 -0.000000 ) b(3) = ( 0.000000 0.000000 1.081255 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) V 13.00 50.94150 V( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 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 0.2162509), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4325019), wk = 0.0111111 k( 4) = ( 0.0000000 0.2017961 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2017961 0.2162509), wk = 0.0222222 k( 6) = ( 0.0000000 0.2017961 0.4325019), wk = 0.0222222 k( 7) = ( 0.0000000 0.4035922 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.4035922 0.2162509), wk = 0.0222222 k( 9) = ( 0.0000000 0.4035922 0.4325019), wk = 0.0222222 k( 10) = ( 0.0000000 -0.6053883 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.6053883 0.2162509), wk = 0.0111111 k( 12) = ( 0.0000000 -0.6053883 0.4325019), wk = 0.0111111 k( 13) = ( 0.1666667 0.1137712 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1137712 0.2162509), wk = 0.0222222 k( 15) = ( 0.1666667 0.1137712 0.4325019), wk = 0.0222222 k( 16) = ( 0.1666667 0.3155673 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.3155673 0.2162509), wk = 0.0222222 k( 18) = ( 0.1666667 0.3155673 0.4325019), wk = 0.0222222 k( 19) = ( 0.1666667 0.5173634 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.5173634 0.2162509), wk = 0.0222222 k( 21) = ( 0.1666667 0.5173634 0.4325019), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4916171 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4916171 0.2162509), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4916171 0.4325019), wk = 0.0222222 k( 25) = ( 0.1666667 -0.2898210 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.2898210 0.2162509), wk = 0.0222222 k( 27) = ( 0.1666667 -0.2898210 0.4325019), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0880249 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0880249 0.2162509), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0880249 0.4325019), wk = 0.0222222 k( 31) = ( 0.3333333 0.2275424 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.2275424 0.2162509), wk = 0.0222222 k( 33) = ( 0.3333333 0.2275424 0.4325019), wk = 0.0222222 k( 34) = ( 0.3333333 0.4293385 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.4293385 0.2162509), wk = 0.0222222 k( 36) = ( 0.3333333 0.4293385 0.4325019), wk = 0.0222222 k( 37) = ( 0.3333333 0.6311346 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.6311346 0.2162509), wk = 0.0222222 k( 39) = ( 0.3333333 0.6311346 0.4325019), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3778459 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3778459 0.2162509), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3778459 0.4325019), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1760498 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1760498 0.2162509), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1760498 0.4325019), wk = 0.0222222 k( 46) = ( 0.3333333 0.0257463 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.0257463 0.2162509), wk = 0.0222222 k( 48) = ( 0.3333333 0.0257463 0.4325019), wk = 0.0222222 k( 49) = ( -0.5000000 -0.3413136 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.3413136 0.2162509), wk = 0.0111111 k( 51) = ( -0.5000000 -0.3413136 0.4325019), wk = 0.0111111 k( 52) = ( -0.5000000 -0.1395175 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.1395175 0.2162509), wk = 0.0222222 k( 54) = ( -0.5000000 -0.1395175 0.4325019), wk = 0.0222222 k( 55) = ( -0.5000000 0.0622786 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.0622786 0.2162509), wk = 0.0222222 k( 57) = ( -0.5000000 0.0622786 0.4325019), wk = 0.0222222 k( 58) = ( -0.5000000 -0.9467019 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.9467019 0.2162509), wk = 0.0111111 k( 60) = ( -0.5000000 -0.9467019 0.4325019), wk = 0.0111111 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 = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 259801 G-vectors FFT dimensions: ( 90, 90, 81) Smooth grid: 57431 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 408, 98) NL pseudopotentials 0.56 Mb ( 204, 180) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7217) G-vector shells 0.03 Mb ( 3594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 408, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.54 Mb ( 180, 2, 98) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.99633, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 86.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 25.4 secs total energy = -736.25879331 Ry Harris-Foulkes estimate = -740.51543873 Ry estimated scf accuracy < 5.36046613 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-03, avg # of iterations = 5.0 total cpu time spent up to now is 57.7 secs total energy = -730.28756707 Ry Harris-Foulkes estimate = -752.54175283 Ry estimated scf accuracy < 105.71064916 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-03, avg # of iterations = 5.7 total cpu time spent up to now is 88.6 secs total energy = -739.48330747 Ry Harris-Foulkes estimate = -740.23928822 Ry estimated scf accuracy < 2.07083548 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.6 total cpu time spent up to now is 107.5 secs total energy = -739.60540780 Ry Harris-Foulkes estimate = -739.71192686 Ry estimated scf accuracy < 0.61215091 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 4.9 total cpu time spent up to now is 131.3 secs total energy = -739.68127857 Ry Harris-Foulkes estimate = -739.75904364 Ry estimated scf accuracy < 0.50286327 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 1.4 total cpu time spent up to now is 147.2 secs total energy = -739.61928625 Ry Harris-Foulkes estimate = -739.69239623 Ry estimated scf accuracy < 0.25982861 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 4.7 total cpu time spent up to now is 167.5 secs total energy = -739.83388330 Ry Harris-Foulkes estimate = -739.81801540 Ry estimated scf accuracy < 8.77567064 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.9 secs total energy = -739.78384562 Ry Harris-Foulkes estimate = -739.83526233 Ry estimated scf accuracy < 8.87683311 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.3 total cpu time spent up to now is 198.6 secs total energy = -739.79279480 Ry Harris-Foulkes estimate = -739.78503645 Ry estimated scf accuracy < 8.59972415 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 214.1 secs total energy = -739.76842986 Ry Harris-Foulkes estimate = -739.79326829 Ry estimated scf accuracy < 8.66398922 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 229.5 secs total energy = -739.15601597 Ry Harris-Foulkes estimate = -739.76883574 Ry estimated scf accuracy < 8.42914383 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 4.8 total cpu time spent up to now is 249.9 secs total energy = -739.79873948 Ry Harris-Foulkes estimate = -739.72542423 Ry estimated scf accuracy < 0.26775096 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.7 total cpu time spent up to now is 267.0 secs total energy = -739.82198423 Ry Harris-Foulkes estimate = -739.80954456 Ry estimated scf accuracy < 0.48623035 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.8 total cpu time spent up to now is 283.2 secs total energy = -739.84986317 Ry Harris-Foulkes estimate = -739.82532330 Ry estimated scf accuracy < 0.53736566 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 298.5 secs total energy = -739.90339598 Ry Harris-Foulkes estimate = -739.85127090 Ry estimated scf accuracy < 0.61317469 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 314.0 secs total energy = -739.68845834 Ry Harris-Foulkes estimate = -739.90721553 Ry estimated scf accuracy < 0.73337869 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 3.8 total cpu time spent up to now is 333.0 secs total energy = -739.68889618 Ry Harris-Foulkes estimate = -739.71769494 Ry estimated scf accuracy < 0.23308593 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 348.4 secs total energy = -739.66368162 Ry Harris-Foulkes estimate = -739.69206811 Ry estimated scf accuracy < 0.16524372 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.5 total cpu time spent up to now is 365.9 secs total energy = -739.66062708 Ry Harris-Foulkes estimate = -739.66877618 Ry estimated scf accuracy < 0.05694711 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 3.0 total cpu time spent up to now is 383.4 secs total energy = -739.67602872 Ry Harris-Foulkes estimate = -739.66914366 Ry estimated scf accuracy < 0.23517434 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.2 total cpu time spent up to now is 399.0 secs total energy = -739.66426590 Ry Harris-Foulkes estimate = -739.68421004 Ry estimated scf accuracy < 2.16607072 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.3 total cpu time spent up to now is 414.7 secs total energy = -739.65888645 Ry Harris-Foulkes estimate = -739.67113979 Ry estimated scf accuracy < 0.41552191 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.2 total cpu time spent up to now is 430.3 secs total energy = -739.66862839 Ry Harris-Foulkes estimate = -739.66690286 Ry estimated scf accuracy < 0.00380474 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 6.6 total cpu time spent up to now is 454.4 secs total energy = -739.66756887 Ry Harris-Foulkes estimate = -739.67223088 Ry estimated scf accuracy < 0.06307632 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 3.0 total cpu time spent up to now is 472.3 secs total energy = -739.67094242 Ry Harris-Foulkes estimate = -739.66811950 Ry estimated scf accuracy < 0.02685845 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 2.9 total cpu time spent up to now is 489.8 secs total energy = -739.67396579 Ry Harris-Foulkes estimate = -739.67175961 Ry estimated scf accuracy < 0.06059058 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 1.9 total cpu time spent up to now is 506.1 secs total energy = -739.67518604 Ry Harris-Foulkes estimate = -739.67406421 Ry estimated scf accuracy < 0.07130016 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 2.9 total cpu time spent up to now is 523.4 secs total energy = -739.67714443 Ry Harris-Foulkes estimate = -739.67524962 Ry estimated scf accuracy < 0.07870989 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 1.1 total cpu time spent up to now is 539.0 secs total energy = -739.68036328 Ry Harris-Foulkes estimate = -739.67718862 Ry estimated scf accuracy < 0.08641152 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 3.0 total cpu time spent up to now is 556.7 secs total energy = -739.68041268 Ry Harris-Foulkes estimate = -739.68052365 Ry estimated scf accuracy < 0.10203534 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 572.1 secs total energy = -739.65941228 Ry Harris-Foulkes estimate = -739.68043533 Ry estimated scf accuracy < 0.10234168 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 4.9 total cpu time spent up to now is 600.1 secs total energy = -739.66014442 Ry Harris-Foulkes estimate = -739.67108406 Ry estimated scf accuracy < 0.27183057 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 2.9 total cpu time spent up to now is 617.9 secs total energy = -739.66740291 Ry Harris-Foulkes estimate = -739.66698718 Ry estimated scf accuracy < 0.00330388 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 2.7 total cpu time spent up to now is 635.4 secs total energy = -739.66422914 Ry Harris-Foulkes estimate = -739.66844742 Ry estimated scf accuracy < 0.03712599 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 3.1 total cpu time spent up to now is 653.3 secs total energy = -739.66213970 Ry Harris-Foulkes estimate = -739.66813539 Ry estimated scf accuracy < 0.08121988 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 3.3 total cpu time spent up to now is 671.8 secs total energy = -739.66619991 Ry Harris-Foulkes estimate = -739.66814557 Ry estimated scf accuracy < 0.03092738 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 687.3 secs total energy = -739.66700761 Ry Harris-Foulkes estimate = -739.66693335 Ry estimated scf accuracy < 0.00062302 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 704.9 secs total energy = -739.66620810 Ry Harris-Foulkes estimate = -739.66724154 Ry estimated scf accuracy < 0.01037469 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.7 total cpu time spent up to now is 723.8 secs total energy = -739.66653898 Ry Harris-Foulkes estimate = -739.66722764 Ry estimated scf accuracy < 0.01699957 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 740.2 secs total energy = -739.66691866 Ry Harris-Foulkes estimate = -739.66692637 Ry estimated scf accuracy < 0.00010034 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.8 total cpu time spent up to now is 759.1 secs total energy = -739.66692784 Ry Harris-Foulkes estimate = -739.66693269 Ry estimated scf accuracy < 0.00004886 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.9 total cpu time spent up to now is 775.5 secs total energy = -739.66693426 Ry Harris-Foulkes estimate = -739.66693218 Ry estimated scf accuracy < 0.00002961 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.6 total cpu time spent up to now is 791.5 secs total energy = -739.66692901 Ry Harris-Foulkes estimate = -739.66693823 Ry estimated scf accuracy < 0.00028301 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 806.9 secs total energy = -739.66693106 Ry Harris-Foulkes estimate = -739.66693225 Ry estimated scf accuracy < 0.00002929 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 822.3 secs total energy = -739.66693177 Ry Harris-Foulkes estimate = -739.66693177 Ry estimated scf accuracy < 0.00000017 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 4.9 total cpu time spent up to now is 856.4 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693224 Ry estimated scf accuracy < 0.00000032 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 871.8 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000017 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 887.2 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 904.7 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 1.1 total cpu time spent up to now is 920.2 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 935.6 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 951.0 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 967.1 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000001 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 1.2 total cpu time spent up to now is 982.6 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693222 Ry estimated scf accuracy < 0.00000001 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1000.8 secs total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693223 Ry estimated scf accuracy < 0.00000002 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1016.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7155 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0983 -60.0983 -60.0833 -60.0833 -34.6006 -34.6006 -34.5337 -34.5337 -34.4875 -34.4875 -34.4657 -34.4657 -34.2199 -34.2199 -34.2007 -34.2007 -34.1735 -34.1735 -34.1576 -34.1576 -33.7858 -33.7858 -33.7212 -33.7212 -33.5058 -33.5058 -33.4599 -33.4599 -14.0228 -14.0228 -13.5329 -13.5329 -12.9041 -12.9041 -12.8606 -12.8606 -12.5677 -12.5677 -8.9350 -8.9350 -1.3706 -1.3706 -1.0933 -1.0933 -0.9331 -0.9331 -0.3261 -0.3261 -0.3179 -0.3179 0.3198 0.3198 0.4763 0.4763 0.4791 0.4791 0.8860 0.8860 2.0675 2.0675 2.0960 2.0960 2.1181 2.1181 2.6755 2.6755 2.7748 2.7748 2.9532 2.9532 4.6827 4.6827 5.3311 5.3311 5.7134 5.7134 5.9059 5.9059 6.0660 6.0660 6.1579 6.1579 6.1866 6.1866 6.2145 6.2145 7.3483 7.3483 7.4319 7.4319 8.0120 8.0120 8.5204 8.5204 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 0.0912 0.0912 0.0000 0.0000 0.0000 0.0000 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 0.2163 ( 7128 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0983 -60.0983 -60.0833 -60.0833 -34.6009 -34.6009 -34.5324 -34.5324 -34.4875 -34.4875 -34.4668 -34.4668 -34.2198 -34.2198 -34.1999 -34.1999 -34.1731 -34.1731 -34.1576 -34.1576 -33.7859 -33.7859 -33.7216 -33.7216 -33.5060 -33.5060 -33.4602 -33.4602 -13.9679 -13.9679 -13.5116 -13.5116 -12.9582 -12.9582 -12.8830 -12.8830 -12.5940 -12.5940 -8.9338 -8.9338 -1.3311 -1.3311 -0.8995 -0.8995 -0.8152 -0.8152 -0.3941 -0.3941 -0.1225 -0.1225 0.3295 0.3295 0.4656 0.4656 0.5968 0.5968 0.8120 0.8120 1.8309 1.8309 1.8839 1.8839 2.2315 2.2315 2.3118 2.3118 2.6894 2.6894 2.9123 2.9123 4.7115 4.7115 5.4271 5.4271 5.6358 5.6358 5.9004 5.9004 6.1046 6.1046 6.1566 6.1566 6.1925 6.1925 6.2681 6.2681 7.2916 7.2916 7.4347 7.4347 7.8949 7.8949 8.5309 8.5309 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 0.1306 0.1306 0.0000 0.0000 0.0000 0.0000 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 0.4325 ( 7180 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0983 -60.0983 -60.0833 -60.0833 -34.6014 -34.6014 -34.5305 -34.5305 -34.4872 -34.4872 -34.4689 -34.4689 -34.2196 -34.2196 -34.1989 -34.1989 -34.1724 -34.1724 -34.1575 -34.1575 -33.7863 -33.7863 -33.7227 -33.7227 -33.5065 -33.5065 -33.4610 -33.4610 -13.8698 -13.8698 -13.4141 -13.4141 -13.1879 -13.1879 -12.8373 -12.8373 -12.6482 -12.6482 -8.9318 -8.9318 -1.2661 -1.2661 -0.8042 -0.8042 -0.5501 -0.5501 -0.1201 -0.1201 0.3483 0.3483 0.4284 0.4284 0.4360 0.4360 0.7065 0.7065 0.8754 0.8754 1.1770 1.1770 1.3828 1.3828 1.4978 1.4978 2.4314 2.4314 2.7135 2.7135 2.8179 2.8179 4.7457 4.7457 5.5068 5.5068 5.5676 5.5676 5.8898 5.8898 6.0420 6.0420 6.2014 6.2014 6.2884 6.2884 6.3512 6.3512 7.2121 7.2121 7.4421 7.4421 7.7030 7.7030 8.4365 8.4365 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 0.2464 0.2464 0.0000 0.0000 0.0000 0.0000 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 0.2018-0.0000 ( 7148 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0973 -60.0973 -60.0843 -60.0843 -34.5974 -34.5974 -34.5370 -34.5370 -34.4860 -34.4860 -34.4673 -34.4673 -34.2187 -34.2187 -34.2021 -34.2021 -34.1724 -34.1724 -34.1586 -34.1586 -33.7810 -33.7810 -33.7240 -33.7240 -33.5035 -33.5035 -33.4636 -33.4636 -13.9741 -13.9741 -13.5255 -13.5255 -12.9741 -12.9741 -12.8425 -12.8425 -12.5890 -12.5890 -8.9373 -8.9373 -1.3037 -1.3037 -1.0497 -1.0497 -0.8590 -0.8590 -0.3456 -0.3456 -0.2105 -0.2105 0.3528 0.3528 0.4831 0.4831 0.5698 0.5698 0.8534 0.8534 1.8131 1.8131 1.9136 1.9136 2.3998 2.3998 2.4089 2.4089 2.7286 2.7286 2.8333 2.8333 4.6543 4.6543 5.4649 5.4649 5.7389 5.7389 5.8428 5.8428 5.9463 5.9463 6.1527 6.1527 6.2528 6.2528 6.3097 6.3097 7.3867 7.3867 7.4286 7.4286 8.0075 8.0075 8.4385 8.4385 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 0.9120 0.9120 0.0051 0.0051 0.0000 0.0000 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 0.2018 0.2163 ( 7150 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0973 -60.0973 -60.0843 -60.0843 -34.5977 -34.5977 -34.5360 -34.5360 -34.4861 -34.4861 -34.4683 -34.4683 -34.2186 -34.2186 -34.2014 -34.2014 -34.1720 -34.1720 -34.1586 -34.1586 -33.7812 -33.7812 -33.7246 -33.7246 -33.5038 -33.5038 -33.4640 -33.4640 -13.9256 -13.9256 -13.4997 -13.4997 -12.9465 -12.9465 -12.9364 -12.9364 -12.6231 -12.6231 -8.9360 -8.9360 -1.2733 -1.2733 -0.8191 -0.8191 -0.7741 -0.7741 -0.2754 -0.2754 -0.1511 -0.1511 0.3538 0.3538 0.4703 0.4703 0.6744 0.6744 0.7814 0.7814 1.6453 1.6453 2.0244 2.0244 2.1154 2.1154 2.3353 2.3353 2.4415 2.4415 2.7424 2.7424 4.6919 4.6919 5.5473 5.5473 5.6774 5.6774 5.8444 5.8444 5.9779 5.9779 6.1050 6.1050 6.3039 6.3039 6.3536 6.3536 7.3462 7.3462 7.4497 7.4497 7.8851 7.8851 8.3787 8.3787 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 0.9024 0.9024 0.0005 0.0005 0.0000 0.0000 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 0.2018 0.4325 ( 7164 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0974 -60.0974 -60.0843 -60.0843 -34.5981 -34.5981 -34.5343 -34.5343 -34.4859 -34.4859 -34.4700 -34.4700 -34.2183 -34.2183 -34.2003 -34.2003 -34.1714 -34.1714 -34.1585 -34.1585 -33.7815 -33.7815 -33.7254 -33.7254 -33.5043 -33.5043 -33.4647 -33.4647 -13.8431 -13.8431 -13.3895 -13.3895 -13.1617 -13.1617 -12.8811 -12.8811 -12.6978 -12.6978 -8.9339 -8.9339 -1.2338 -1.2338 -0.6814 -0.6814 -0.4118 -0.4118 -0.1341 -0.1341 0.2457 0.2457 0.4471 0.4471 0.4974 0.4974 0.6808 0.6808 0.8966 0.8966 1.1866 1.1866 1.4046 1.4046 1.6293 1.6293 2.2297 2.2297 2.4798 2.4798 2.6403 2.6403 4.7354 4.7354 5.5700 5.5700 5.6803 5.6803 5.8355 5.8355 6.0120 6.0120 6.0353 6.0353 6.3858 6.3858 6.4388 6.4388 7.2934 7.2934 7.4802 7.4802 7.6856 7.6856 8.2489 8.2489 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 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 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 0.4036-0.0000 ( 7166 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5895 -34.5895 -34.5452 -34.5452 -34.4822 -34.4822 -34.4715 -34.4715 -34.2156 -34.2156 -34.2059 -34.2059 -34.1696 -34.1696 -34.1614 -34.1614 -33.7691 -33.7691 -33.7323 -33.7323 -33.4968 -33.4968 -33.4736 -33.4736 -13.8591 -13.8591 -13.4898 -13.4898 -13.1522 -13.1522 -12.7920 -12.7920 -12.6459 -12.6459 -8.9418 -8.9418 -1.2259 -1.2259 -0.9439 -0.9439 -0.7729 -0.7729 -0.1218 -0.1218 0.0601 0.0601 0.4211 0.4211 0.4983 0.4983 0.7433 0.7433 0.7962 0.7962 1.3558 1.3558 1.6914 1.6914 1.8667 1.8667 2.3672 2.3672 2.6580 2.6580 2.8134 2.8134 4.5964 4.5964 5.6280 5.6280 5.7296 5.7296 5.7815 5.7815 5.8698 5.8698 6.1886 6.1886 6.2753 6.2753 6.5200 6.5200 7.3536 7.3536 7.5251 7.5251 8.0115 8.0115 8.2256 8.2256 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 0.9989 0.9989 0.5868 0.5868 0.0000 0.0000 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 0.4036 0.2163 ( 7166 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5896 -34.5896 -34.5446 -34.5446 -34.4825 -34.4825 -34.4720 -34.4720 -34.2154 -34.2154 -34.2052 -34.2052 -34.1693 -34.1693 -34.1613 -34.1613 -33.7693 -33.7693 -33.7326 -33.7326 -33.4971 -33.4971 -33.4740 -33.4740 -13.8307 -13.8307 -13.4490 -13.4490 -13.1108 -13.1108 -12.8767 -12.8767 -12.6970 -12.6970 -8.9403 -8.9403 -1.2055 -1.2055 -0.7198 -0.7198 -0.6261 -0.6261 -0.0398 -0.0398 0.0527 0.0527 0.4188 0.4188 0.4508 0.4508 0.6750 0.6750 0.8965 0.8965 1.4603 1.4603 1.5791 1.5791 1.9069 1.9069 2.2531 2.2531 2.3445 2.3445 2.4719 2.4719 4.6554 4.6554 5.6562 5.6562 5.7151 5.7151 5.7624 5.7624 5.9242 5.9242 6.1366 6.1366 6.3477 6.3477 6.5479 6.5479 7.3872 7.3872 7.5084 7.5084 7.8829 7.8829 8.0960 8.0960 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 0.9997 0.9997 0.0254 0.0254 0.0000 0.0000 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 0.4036 0.4325 ( 7168 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5898 -34.5898 -34.5437 -34.5437 -34.4825 -34.4825 -34.4732 -34.4732 -34.2148 -34.2148 -34.2043 -34.2043 -34.1687 -34.1687 -34.1611 -34.1611 -33.7697 -33.7697 -33.7332 -33.7332 -33.4976 -33.4976 -33.4745 -33.4745 -13.7886 -13.7886 -13.3094 -13.3094 -13.0842 -13.0842 -13.0026 -13.0026 -12.8198 -12.8198 -8.9381 -8.9381 -1.1897 -1.1897 -0.3776 -0.3776 -0.1585 -0.1585 -0.0710 -0.0710 0.2048 0.2048 0.4036 0.4036 0.5145 0.5145 0.6892 0.6892 1.0420 1.0420 1.2766 1.2766 1.4533 1.4533 1.6807 1.6807 1.8006 1.8006 2.0261 2.0261 2.2244 2.2244 4.7206 4.7206 5.6773 5.6773 5.7049 5.7049 5.7506 5.7506 5.9856 5.9856 6.0506 6.0506 6.4639 6.4639 6.6037 6.6037 7.3973 7.3973 7.5381 7.5381 7.6812 7.6812 7.8960 7.8960 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 = 0.0000-0.6054 0.0000 ( 7180 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5508 -34.5508 -34.4770 -34.4770 -34.4769 -34.4769 -34.2111 -34.2111 -34.2107 -34.2107 -34.1667 -34.1667 -34.1642 -34.1642 -33.7599 -33.7599 -33.7397 -33.7397 -33.4875 -33.4875 -33.4845 -33.4845 -13.7903 -13.7903 -13.4028 -13.4028 -13.3217 -13.3217 -12.7207 -12.7207 -12.7204 -12.7204 -8.9440 -8.9440 -1.1976 -1.1976 -0.8531 -0.8531 -0.8382 -0.8382 0.2693 0.2693 0.4236 0.4236 0.5061 0.5061 0.5401 0.5401 0.6180 0.6180 0.6301 0.6301 0.9948 0.9948 1.5449 1.5449 1.7009 1.7009 2.1332 2.1332 2.7621 2.7621 2.8028 2.8028 4.5670 4.5670 5.6081 5.6081 5.6801 5.6801 5.7986 5.7986 5.9495 5.9495 6.2177 6.2177 6.2615 6.2615 6.6388 6.6388 7.3411 7.3411 7.5577 7.5577 8.0476 8.0476 8.0723 8.0723 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 0.9963 0.9963 0.0041 0.0041 0.0000 0.0000 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 = 0.0000-0.6054 0.2163 ( 7170 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5504 -34.5504 -34.4787 -34.4787 -34.4759 -34.4759 -34.2115 -34.2115 -34.2094 -34.2094 -34.1666 -34.1666 -34.1639 -34.1639 -33.7602 -33.7602 -33.7399 -33.7399 -33.4878 -33.4878 -33.4848 -33.4848 -13.7787 -13.7787 -13.3437 -13.3437 -13.2781 -13.2781 -12.7928 -12.7928 -12.7873 -12.7873 -8.9425 -8.9425 -1.1844 -1.1844 -0.6628 -0.6628 -0.6249 -0.6249 0.2262 0.2262 0.3460 0.3460 0.4952 0.4952 0.5145 0.5145 0.6507 0.6507 0.7570 0.7570 1.1314 1.1314 1.5134 1.5134 1.6854 1.6854 2.0265 2.0265 2.4171 2.4171 2.4588 2.4588 4.6375 4.6375 5.6132 5.6132 5.6931 5.6931 5.7632 5.7632 6.0058 6.0058 6.1716 6.1716 6.3469 6.3469 6.6616 6.6616 7.3967 7.3967 7.5232 7.5232 7.9148 7.9148 7.9376 7.9376 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 0.9997 0.9997 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 k = 0.0000-0.6054 0.4325 ( 7178 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5840 -34.5840 -34.5501 -34.5501 -34.4787 -34.4787 -34.4768 -34.4768 -34.2104 -34.2104 -34.2091 -34.2091 -34.1662 -34.1662 -34.1636 -34.1636 -33.7607 -33.7607 -33.7403 -33.7403 -33.4883 -33.4883 -33.4854 -33.4854 -13.7613 -13.7613 -13.1844 -13.1844 -13.1516 -13.1516 -12.9725 -12.9725 -12.9506 -12.9506 -8.9401 -8.9401 -1.1740 -1.1740 -0.2160 -0.2160 -0.1599 -0.1599 0.1343 0.1343 0.1760 0.1760 0.4026 0.4026 0.7281 0.7281 0.8669 0.8669 0.8783 0.8783 1.2447 1.2447 1.3662 1.3662 1.5478 1.5478 1.7198 1.7198 1.8964 1.8964 1.9437 1.9437 4.7137 4.7137 5.6216 5.6216 5.7068 5.7068 5.7414 5.7414 6.0609 6.0609 6.0823 6.0823 6.4948 6.4948 6.7050 6.7050 7.4512 7.4512 7.5215 7.5215 7.6845 7.6845 7.7389 7.7389 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 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 = 0.1667 0.1138-0.0000 ( 7148 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0973 -60.0973 -60.0843 -60.0843 -34.5974 -34.5974 -34.5370 -34.5370 -34.4860 -34.4860 -34.4673 -34.4673 -34.2187 -34.2187 -34.2021 -34.2021 -34.1724 -34.1724 -34.1586 -34.1586 -33.7810 -33.7810 -33.7240 -33.7240 -33.5035 -33.5035 -33.4636 -33.4636 -13.9741 -13.9741 -13.5255 -13.5255 -12.9741 -12.9741 -12.8425 -12.8425 -12.5890 -12.5890 -8.9373 -8.9373 -1.3037 -1.3037 -1.0497 -1.0497 -0.8590 -0.8590 -0.3456 -0.3456 -0.2105 -0.2105 0.3528 0.3528 0.4831 0.4831 0.5698 0.5698 0.8534 0.8534 1.8131 1.8131 1.9136 1.9136 2.3998 2.3998 2.4089 2.4089 2.7286 2.7286 2.8333 2.8333 4.6543 4.6543 5.4649 5.4649 5.7389 5.7389 5.8428 5.8428 5.9463 5.9463 6.1527 6.1527 6.2528 6.2528 6.3097 6.3097 7.3867 7.3867 7.4286 7.4286 8.0075 8.0075 8.4384 8.4384 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 0.9120 0.9120 0.0051 0.0051 0.0000 0.0000 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 0.1138 0.2163 ( 7150 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0973 -60.0973 -60.0843 -60.0843 -34.5977 -34.5977 -34.5360 -34.5360 -34.4861 -34.4861 -34.4683 -34.4683 -34.2186 -34.2186 -34.2014 -34.2014 -34.1720 -34.1720 -34.1586 -34.1586 -33.7812 -33.7812 -33.7246 -33.7246 -33.5038 -33.5038 -33.4640 -33.4640 -13.9256 -13.9256 -13.4997 -13.4997 -12.9465 -12.9465 -12.9364 -12.9364 -12.6231 -12.6231 -8.9360 -8.9360 -1.2733 -1.2733 -0.8191 -0.8191 -0.7741 -0.7741 -0.2754 -0.2754 -0.1511 -0.1511 0.3538 0.3538 0.4703 0.4703 0.6744 0.6744 0.7814 0.7814 1.6453 1.6453 2.0244 2.0244 2.1154 2.1154 2.3353 2.3353 2.4415 2.4415 2.7424 2.7424 4.6919 4.6919 5.5473 5.5473 5.6774 5.6774 5.8444 5.8444 5.9779 5.9779 6.1050 6.1050 6.3039 6.3039 6.3536 6.3536 7.3462 7.3462 7.4497 7.4497 7.8851 7.8851 8.3787 8.3787 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 0.9024 0.9024 0.0005 0.0005 0.0000 0.0000 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 0.1138 0.4325 ( 7164 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0974 -60.0974 -60.0843 -60.0843 -34.5981 -34.5981 -34.5343 -34.5343 -34.4859 -34.4859 -34.4700 -34.4700 -34.2183 -34.2183 -34.2003 -34.2003 -34.1714 -34.1714 -34.1585 -34.1585 -33.7815 -33.7815 -33.7254 -33.7254 -33.5043 -33.5043 -33.4647 -33.4647 -13.8431 -13.8431 -13.3895 -13.3895 -13.1617 -13.1617 -12.8811 -12.8811 -12.6978 -12.6978 -8.9339 -8.9339 -1.2338 -1.2338 -0.6814 -0.6814 -0.4118 -0.4118 -0.1341 -0.1341 0.2457 0.2457 0.4471 0.4471 0.4974 0.4974 0.6808 0.6808 0.8966 0.8966 1.1866 1.1866 1.4046 1.4046 1.6293 1.6293 2.2297 2.2297 2.4798 2.4798 2.6403 2.6403 4.7354 4.7354 5.5700 5.5700 5.6803 5.6803 5.8355 5.8355 6.0120 6.0120 6.0353 6.0353 6.3857 6.3857 6.4388 6.4388 7.2934 7.2934 7.4802 7.4802 7.6856 7.6856 8.2489 8.2489 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 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 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 0.3156-0.0000 ( 7148 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0950 -60.0950 -60.0866 -60.0866 -34.5925 -34.5925 -34.5423 -34.5423 -34.4824 -34.4824 -34.4710 -34.4710 -34.2155 -34.2155 -34.2059 -34.2059 -34.1700 -34.1700 -34.1610 -34.1610 -33.7719 -33.7719 -33.7294 -33.7294 -33.4958 -33.4958 -33.4745 -33.4745 -13.8833 -13.8833 -13.4585 -13.4585 -13.1596 -13.1596 -12.7924 -12.7924 -12.6455 -12.6455 -8.9391 -8.9391 -1.2098 -1.2098 -0.9722 -0.9722 -0.7539 -0.7539 -0.1083 -0.1083 0.1327 0.1327 0.3376 0.3376 0.4280 0.4280 0.7394 0.7394 0.8373 0.8373 1.3398 1.3398 1.6555 1.6555 1.9126 1.9126 2.3933 2.3933 2.6675 2.6675 2.8257 2.8257 4.6449 4.6449 5.7080 5.7080 5.7425 5.7425 5.7653 5.7653 5.7792 5.7792 6.1657 6.1657 6.3023 6.3023 6.4129 6.4129 7.3357 7.3357 7.5253 7.5253 8.0140 8.0140 8.2198 8.2198 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 0.9999 0.9999 0.9997 0.9997 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3156 0.2163 ( 7166 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0950 -60.0950 -60.0866 -60.0866 -34.5927 -34.5927 -34.5416 -34.5416 -34.4827 -34.4827 -34.4717 -34.4717 -34.2153 -34.2153 -34.2052 -34.2052 -34.1697 -34.1697 -34.1609 -34.1609 -33.7722 -33.7722 -33.7298 -33.7298 -33.4962 -33.4962 -33.4749 -33.4749 -13.8525 -13.8525 -13.4227 -13.4227 -13.1164 -13.1164 -12.8758 -12.8758 -12.6973 -12.6973 -8.9376 -8.9376 -1.2040 -1.2040 -0.7339 -0.7339 -0.6094 -0.6094 0.0113 0.0113 0.0925 0.0925 0.2933 0.2933 0.4489 0.4489 0.6717 0.6717 0.9004 0.9004 1.4508 1.4508 1.5533 1.5533 1.9532 1.9532 2.3024 2.3024 2.3325 2.3325 2.4731 2.4731 4.6925 4.6925 5.6921 5.6921 5.7650 5.7650 5.7799 5.7799 5.7979 5.7979 6.1222 6.1222 6.3811 6.3811 6.4446 6.4446 7.3781 7.3781 7.5081 7.5081 7.8687 7.8687 8.0957 8.0957 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 0.9997 0.9997 0.9991 0.9991 0.9965 0.9965 0.0000 0.0000 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 0.3156 0.4325 ( 7164 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0950 -60.0950 -60.0866 -60.0866 -34.5929 -34.5929 -34.5405 -34.5405 -34.4826 -34.4826 -34.4730 -34.4730 -34.2148 -34.2148 -34.2044 -34.2044 -34.1691 -34.1691 -34.1607 -34.1607 -33.7725 -33.7725 -33.7304 -33.7304 -33.4967 -33.4967 -33.4754 -33.4754 -13.8044 -13.8044 -13.2968 -13.2968 -13.0765 -13.0765 -13.0046 -13.0046 -12.8227 -12.8227 -8.9352 -8.9352 -1.1947 -1.1947 -0.3645 -0.3645 -0.1862 -0.1862 -0.0087 -0.0087 0.1773 0.1773 0.4436 0.4436 0.4806 0.4806 0.6742 0.6742 0.9560 0.9560 1.3264 1.3264 1.4925 1.4925 1.6988 1.6988 1.7184 1.7184 2.0592 2.0592 2.2650 2.2650 4.7396 4.7396 5.6448 5.6448 5.7586 5.7586 5.7975 5.7975 5.8781 5.8781 6.0549 6.0549 6.4789 6.4789 6.5329 6.5329 7.4298 7.4298 7.5107 7.5107 7.6403 7.6403 7.8999 7.8999 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 0.9998 0.9998 0.9966 0.9966 0.4362 0.4362 0.0000 0.0000 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 0.5174-0.0000 ( 7188 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5842 -34.5842 -34.5508 -34.5508 -34.4776 -34.4776 -34.4763 -34.4763 -34.2110 -34.2110 -34.2108 -34.2108 -34.1667 -34.1667 -34.1642 -34.1642 -33.7599 -33.7599 -33.7397 -33.7397 -33.4877 -33.4877 -33.4843 -33.4843 -13.7907 -13.7907 -13.3996 -13.3996 -13.3244 -13.3244 -12.7211 -12.7211 -12.7200 -12.7200 -8.9440 -8.9440 -1.1969 -1.1969 -0.8728 -0.8728 -0.8146 -0.8146 0.2680 0.2680 0.3843 0.3843 0.5096 0.5096 0.5548 0.5548 0.5938 0.5938 0.6185 0.6185 1.1293 1.1293 1.4525 1.4525 1.7279 1.7279 2.1015 2.1015 2.7716 2.7716 2.7988 2.7988 4.5870 4.5870 5.6241 5.6241 5.6735 5.6735 5.8197 5.8197 5.9223 5.9223 6.2042 6.2042 6.2760 6.2760 6.6086 6.6086 7.3413 7.3413 7.5582 7.5582 8.0492 8.0492 8.0714 8.0714 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 0.9827 0.9827 0.0292 0.0292 0.0000 0.0000 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 0.5174 0.2163 ( 7168 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5504 -34.5504 -34.4787 -34.4787 -34.4758 -34.4758 -34.2115 -34.2115 -34.2094 -34.2094 -34.1666 -34.1666 -34.1640 -34.1640 -33.7602 -33.7602 -33.7398 -33.7398 -33.4879 -33.4879 -33.4847 -33.4847 -13.7790 -13.7790 -13.3407 -13.3407 -13.2808 -13.2808 -12.7921 -12.7921 -12.7880 -12.7880 -8.9425 -8.9425 -1.1832 -1.1832 -0.6759 -0.6759 -0.6073 -0.6073 0.2269 0.2269 0.3282 0.3282 0.4343 0.4343 0.5579 0.5579 0.6628 0.6628 0.7533 0.7533 1.2028 1.2028 1.4819 1.4819 1.6752 1.6752 2.0108 2.0108 2.4228 2.4228 2.4538 2.4538 4.6506 4.6506 5.6288 5.6288 5.6838 5.6838 5.7767 5.7767 5.9797 5.9797 6.1553 6.1553 6.3751 6.3751 6.6382 6.6382 7.3975 7.3975 7.5231 7.5231 7.9133 7.9133 7.9391 7.9391 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 0.9993 0.9993 0.0004 0.0004 0.0000 0.0000 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 0.5174 0.4325 ( 7170 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5500 -34.5500 -34.4787 -34.4787 -34.4768 -34.4768 -34.2104 -34.2104 -34.2090 -34.2090 -34.1661 -34.1661 -34.1637 -34.1637 -33.7607 -33.7607 -33.7402 -33.7402 -33.4884 -33.4884 -33.4852 -33.4852 -13.7613 -13.7613 -13.1818 -13.1818 -13.1544 -13.1544 -12.9710 -12.9710 -12.9518 -12.9518 -8.9401 -8.9401 -1.1716 -1.1716 -0.2336 -0.2336 -0.1350 -0.1350 0.1186 0.1186 0.1808 0.1808 0.3823 0.3823 0.7749 0.7749 0.8443 0.8443 0.8729 0.8729 1.1886 1.1886 1.4946 1.4946 1.5558 1.5558 1.6519 1.6519 1.8295 1.8295 2.0030 2.0030 4.7116 4.7116 5.6365 5.6365 5.6962 5.6962 5.7377 5.7377 6.0368 6.0368 6.0896 6.0896 6.5275 6.5275 6.6855 6.6855 7.4407 7.4407 7.5398 7.5398 7.6714 7.6714 7.7435 7.7435 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4916 0.0000 ( 7165 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5817 -34.5817 -34.5528 -34.5528 -34.4816 -34.4816 -34.4725 -34.4725 -34.2155 -34.2155 -34.2060 -34.2060 -34.1686 -34.1686 -34.1624 -34.1624 -33.7614 -33.7614 -33.7400 -33.7400 -33.4984 -33.4984 -33.4719 -33.4719 -13.7958 -13.7958 -13.5644 -13.5644 -13.1404 -13.1404 -12.7913 -12.7913 -12.6465 -12.6465 -8.9471 -8.9471 -1.2486 -1.2486 -0.8910 -0.8910 -0.8089 -0.8089 -0.1434 -0.1434 -0.0383 -0.0383 0.4930 0.4930 0.5860 0.5860 0.7511 0.7511 0.8607 0.8607 1.3750 1.3750 1.7106 1.7106 1.8162 1.8162 2.2552 2.2552 2.6348 2.6348 2.8015 2.8015 4.5389 4.5389 5.5749 5.5749 5.6927 5.6927 5.8272 5.8272 5.9783 5.9783 6.1943 6.1943 6.2380 6.2380 6.6993 6.6993 7.3880 7.3880 7.5252 7.5252 8.0088 8.0088 8.1035 8.1035 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 0.9703 0.9703 0.0005 0.0005 0.0000 0.0000 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 = 0.1667-0.4916 0.2163 ( 7177 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5817 -34.5817 -34.5525 -34.5525 -34.4820 -34.4820 -34.4727 -34.4727 -34.2154 -34.2154 -34.2052 -34.2052 -34.1684 -34.1684 -34.1622 -34.1622 -33.7616 -33.7616 -33.7403 -33.7403 -33.4987 -33.4987 -33.4724 -33.4724 -13.7767 -13.7767 -13.5103 -13.5103 -13.1015 -13.1015 -12.8785 -12.8785 -12.6965 -12.6965 -8.9458 -8.9458 -1.2050 -1.2050 -0.6943 -0.6943 -0.6526 -0.6526 -0.1201 -0.1201 0.0199 0.0199 0.4031 0.4031 0.6170 0.6170 0.6819 0.6819 0.9514 0.9514 1.4617 1.4617 1.6932 1.6932 1.7689 1.7689 2.1270 2.1270 2.3565 2.3565 2.4653 2.4653 4.6060 4.6060 5.5943 5.5943 5.6979 5.6979 5.7889 5.7889 6.0313 6.0313 6.1322 6.1322 6.3248 6.3248 6.7283 6.7283 7.3992 7.3992 7.5152 7.5152 7.9117 7.9117 8.0914 8.0914 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4916 0.4325 ( 7175 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5816 -34.5816 -34.5521 -34.5521 -34.4822 -34.4822 -34.4735 -34.4735 -34.2149 -34.2149 -34.2043 -34.2043 -34.1678 -34.1678 -34.1620 -34.1620 -33.7620 -33.7620 -33.7409 -33.7409 -33.4992 -33.4992 -33.4729 -33.4729 -13.7535 -13.7535 -13.3397 -13.3397 -13.0957 -13.0957 -13.0003 -13.0003 -12.8147 -12.8147 -8.9439 -8.9439 -1.1751 -1.1751 -0.4009 -0.4009 -0.1601 -0.1601 -0.0912 -0.0912 0.1937 0.1937 0.3333 0.3333 0.5321 0.5321 0.8163 0.8163 1.1191 1.1191 1.2705 1.2705 1.4010 1.4010 1.6675 1.6675 1.9056 1.9056 1.9349 1.9349 2.1391 2.1391 4.6773 4.6773 5.6249 5.6249 5.7047 5.7047 5.7534 5.7534 6.0457 6.0457 6.0915 6.0915 6.4440 6.4440 6.7766 6.7766 7.3523 7.3523 7.5891 7.5891 7.7446 7.7446 7.8871 7.8871 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 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 = 0.1667-0.2898 0.0000 ( 7165 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5893 -34.5893 -34.5449 -34.5449 -34.4856 -34.4856 -34.4684 -34.4684 -34.2187 -34.2187 -34.2023 -34.2023 -34.1715 -34.1715 -34.1595 -34.1595 -33.7742 -33.7742 -33.7308 -33.7308 -33.5049 -33.5049 -33.4623 -33.4623 -13.9154 -13.9154 -13.5852 -13.5852 -12.9723 -12.9723 -12.8418 -12.8418 -12.5895 -12.5895 -8.9453 -8.9453 -1.3246 -1.3246 -1.0023 -1.0023 -0.8709 -0.8709 -0.4090 -0.4090 -0.3000 -0.3000 0.4828 0.4828 0.5722 0.5722 0.5924 0.5924 0.8612 0.8612 1.8756 1.8756 1.9359 1.9359 2.2370 2.2370 2.3840 2.3840 2.6386 2.6386 2.8381 2.8381 4.5494 4.5494 5.4992 5.4992 5.7797 5.7797 5.7992 5.7992 5.9811 5.9811 6.1389 6.1389 6.2159 6.2159 6.5611 6.5611 7.4329 7.4329 7.4798 7.4798 7.9957 7.9957 8.1716 8.1716 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 0.9991 0.9991 0.9961 0.9961 0.0004 0.0004 0.0000 0.0000 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 = 0.1667-0.2898 0.2163 ( 7169 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5895 -34.5895 -34.5441 -34.5441 -34.4858 -34.4858 -34.4691 -34.4691 -34.2186 -34.2186 -34.2014 -34.2014 -34.1712 -34.1712 -34.1595 -34.1595 -33.7745 -33.7745 -33.7313 -33.7313 -33.5052 -33.5052 -33.4627 -33.4627 -13.8678 -13.8678 -13.5554 -13.5554 -12.9461 -12.9461 -12.9378 -12.9378 -12.6232 -12.6232 -8.9443 -8.9443 -1.2612 -1.2612 -0.8581 -0.8581 -0.7274 -0.7274 -0.3474 -0.3474 -0.2325 -0.2325 0.4770 0.4770 0.5671 0.5671 0.6624 0.6624 0.7934 0.7934 1.7047 1.7047 2.0459 2.0459 2.0790 2.0790 2.2677 2.2677 2.3205 2.3205 2.7372 2.7372 4.6018 4.6018 5.5673 5.5673 5.7433 5.7433 5.7929 5.7929 6.0125 6.0125 6.0753 6.0753 6.2667 6.2667 6.5933 6.5933 7.3934 7.3934 7.5011 7.5011 7.8980 7.8980 8.2302 8.2302 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 0.9999 0.9999 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2898 0.4325 ( 7180 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5897 -34.5897 -34.5429 -34.5429 -34.4857 -34.4857 -34.4704 -34.4704 -34.2184 -34.2184 -34.2003 -34.2003 -34.1705 -34.1705 -34.1594 -34.1594 -33.7748 -33.7748 -33.7321 -33.7321 -33.5057 -33.5057 -33.4634 -33.4634 -13.7954 -13.7954 -13.4228 -13.4228 -13.1757 -13.1757 -12.8815 -12.8815 -12.6967 -12.6967 -8.9427 -8.9427 -1.2078 -1.2078 -0.7047 -0.7047 -0.4499 -0.4499 -0.0838 -0.0838 0.1540 0.1540 0.4295 0.4295 0.5991 0.5991 0.7307 0.7307 0.8471 0.8471 1.2133 1.2133 1.3135 1.3135 1.7997 1.7997 2.2437 2.2437 2.3196 2.3196 2.6255 2.6255 4.6648 4.6648 5.6519 5.6519 5.7117 5.7117 5.7782 5.7782 5.9724 5.9724 6.0607 6.0607 6.3427 6.3427 6.6442 6.6442 7.3228 7.3228 7.5715 7.5715 7.7231 7.7231 8.2419 8.2419 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 0.9992 0.9992 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 0.0000 0.0000 k = 0.1667-0.0880-0.0000 ( 7173 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0980 -60.0980 -60.0836 -60.0836 -34.5962 -34.5962 -34.5381 -34.5381 -34.4873 -34.4873 -34.4664 -34.4664 -34.2198 -34.2198 -34.2008 -34.2008 -34.1730 -34.1730 -34.1581 -34.1581 -33.7822 -33.7822 -33.7248 -33.7248 -33.5066 -33.5066 -33.4591 -33.4591 -13.9917 -13.9917 -13.5631 -13.5631 -12.9045 -12.9045 -12.8602 -12.8602 -12.5680 -12.5680 -8.9404 -8.9404 -1.3746 -1.3746 -1.0874 -1.0874 -0.9224 -0.9224 -0.3795 -0.3795 -0.3713 -0.3713 0.4464 0.4464 0.4483 0.4483 0.5391 0.5391 0.8915 0.8915 2.0848 2.0848 2.0961 2.0961 2.1206 2.1206 2.5751 2.5751 2.7267 2.7267 2.9569 2.9569 4.6071 4.6071 5.3795 5.3795 5.7504 5.7504 5.8598 5.8598 6.0903 6.0903 6.1316 6.1316 6.1466 6.1466 6.3720 6.3720 7.3992 7.3992 7.4579 7.4579 8.0009 8.0009 8.3259 8.3259 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 0.9999 0.9999 0.7484 0.7484 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0880 0.2163 ( 7175 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0980 -60.0980 -60.0836 -60.0836 -34.5964 -34.5964 -34.5370 -34.5370 -34.4873 -34.4873 -34.4673 -34.4673 -34.2198 -34.2198 -34.2000 -34.2000 -34.1726 -34.1726 -34.1581 -34.1581 -33.7823 -33.7823 -33.7254 -33.7254 -33.5069 -33.5069 -33.4595 -33.4595 -13.9366 -13.9366 -13.5402 -13.5402 -12.9596 -12.9596 -12.8834 -12.8834 -12.5943 -12.5943 -8.9394 -8.9394 -1.3177 -1.3177 -0.9400 -0.9400 -0.7738 -0.7738 -0.4349 -0.4349 -0.1895 -0.1895 0.4617 0.4617 0.5004 0.5004 0.5687 0.5687 0.8198 0.8198 1.8329 1.8329 1.8910 1.8910 2.2346 2.2346 2.2918 2.2918 2.5950 2.5950 2.9171 2.9171 4.6458 4.6458 5.4729 5.4729 5.6920 5.6920 5.8569 5.8569 6.0677 6.0677 6.1429 6.1429 6.1714 6.1714 6.4131 6.4131 7.3446 7.3446 7.4698 7.4698 7.8965 7.8965 8.3957 8.3957 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 0.7861 0.7861 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0880 0.4325 ( 7176 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0980 -60.0980 -60.0836 -60.0836 -34.5968 -34.5968 -34.5352 -34.5352 -34.4871 -34.4871 -34.4691 -34.4691 -34.2196 -34.2196 -34.1989 -34.1989 -34.1718 -34.1718 -34.1580 -34.1580 -33.7826 -33.7826 -33.7263 -33.7263 -33.5073 -33.5073 -33.4602 -33.4602 -13.8412 -13.8412 -13.4318 -13.4318 -13.1974 -13.1974 -12.8377 -12.8377 -12.6485 -12.6485 -8.9377 -8.9377 -1.2471 -1.2471 -0.8197 -0.8197 -0.5702 -0.5702 -0.0914 -0.0914 0.2337 0.2337 0.4476 0.4476 0.5784 0.5784 0.7174 0.7174 0.8004 0.8004 1.2142 1.2142 1.2342 1.2342 1.6665 1.6665 2.4278 2.4278 2.6206 2.6206 2.8306 2.8306 4.6945 4.6945 5.5651 5.5651 5.6440 5.6440 5.8477 5.8477 5.9806 5.9806 6.1730 6.1730 6.2583 6.2583 6.4730 6.4730 7.2643 7.2643 7.5129 7.5129 7.7107 7.7107 8.4341 8.4342 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 0.8789 0.8789 0.0004 0.0004 0.0000 0.0000 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 0.2275-0.0000 ( 7166 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5895 -34.5895 -34.5452 -34.5452 -34.4822 -34.4822 -34.4715 -34.4715 -34.2156 -34.2156 -34.2059 -34.2059 -34.1696 -34.1696 -34.1614 -34.1614 -33.7691 -33.7691 -33.7323 -33.7323 -33.4968 -33.4968 -33.4736 -33.4736 -13.8591 -13.8591 -13.4898 -13.4898 -13.1522 -13.1522 -12.7920 -12.7920 -12.6459 -12.6459 -8.9418 -8.9418 -1.2259 -1.2259 -0.9439 -0.9439 -0.7729 -0.7729 -0.1218 -0.1218 0.0600 0.0600 0.4211 0.4211 0.4983 0.4983 0.7433 0.7433 0.7962 0.7962 1.3558 1.3558 1.6914 1.6914 1.8667 1.8667 2.3672 2.3672 2.6580 2.6580 2.8134 2.8134 4.5964 4.5964 5.6280 5.6280 5.7296 5.7296 5.7815 5.7815 5.8698 5.8698 6.1886 6.1886 6.2753 6.2753 6.5200 6.5200 7.3536 7.3536 7.5251 7.5251 8.0115 8.0115 8.2256 8.2256 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 0.9989 0.9989 0.5868 0.5868 0.0000 0.0000 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 0.2275 0.2163 ( 7166 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5896 -34.5896 -34.5446 -34.5446 -34.4825 -34.4825 -34.4720 -34.4720 -34.2154 -34.2154 -34.2052 -34.2052 -34.1693 -34.1693 -34.1613 -34.1613 -33.7693 -33.7693 -33.7326 -33.7326 -33.4971 -33.4971 -33.4740 -33.4740 -13.8307 -13.8307 -13.4490 -13.4490 -13.1108 -13.1108 -12.8767 -12.8767 -12.6970 -12.6970 -8.9403 -8.9403 -1.2055 -1.2055 -0.7198 -0.7198 -0.6261 -0.6261 -0.0398 -0.0398 0.0527 0.0527 0.4188 0.4188 0.4508 0.4508 0.6750 0.6750 0.8965 0.8965 1.4603 1.4603 1.5791 1.5791 1.9069 1.9069 2.2531 2.2531 2.3445 2.3445 2.4719 2.4719 4.6554 4.6554 5.6562 5.6562 5.7151 5.7151 5.7624 5.7624 5.9242 5.9242 6.1366 6.1366 6.3477 6.3477 6.5479 6.5479 7.3872 7.3872 7.5084 7.5084 7.8829 7.8829 8.0960 8.0960 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 0.9997 0.9997 0.0254 0.0254 0.0000 0.0000 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 0.2275 0.4325 ( 7168 PWs) bands (ev): -67.5197 -67.5197 -67.5174 -67.5174 -60.0946 -60.0946 -60.0870 -60.0870 -34.5898 -34.5898 -34.5437 -34.5437 -34.4825 -34.4825 -34.4732 -34.4732 -34.2148 -34.2148 -34.2043 -34.2043 -34.1687 -34.1687 -34.1611 -34.1611 -33.7697 -33.7697 -33.7332 -33.7332 -33.4976 -33.4976 -33.4745 -33.4745 -13.7886 -13.7886 -13.3094 -13.3094 -13.0842 -13.0842 -13.0026 -13.0026 -12.8198 -12.8198 -8.9381 -8.9381 -1.1897 -1.1897 -0.3776 -0.3776 -0.1585 -0.1585 -0.0710 -0.0710 0.2048 0.2048 0.4036 0.4036 0.5145 0.5145 0.6892 0.6892 1.0420 1.0420 1.2766 1.2766 1.4533 1.4533 1.6807 1.6807 1.8006 1.8006 2.0261 2.0261 2.2244 2.2244 4.7206 4.7206 5.6773 5.6773 5.7049 5.7049 5.7506 5.7506 5.9856 5.9856 6.0506 6.0506 6.4639 6.4639 6.6037 6.6037 7.3973 7.3973 7.5381 7.5381 7.6812 7.6812 7.8960 7.8960 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 0.4293-0.0000 ( 7188 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5842 -34.5842 -34.5508 -34.5508 -34.4776 -34.4776 -34.4763 -34.4763 -34.2110 -34.2110 -34.2108 -34.2108 -34.1667 -34.1667 -34.1642 -34.1642 -33.7599 -33.7599 -33.7397 -33.7397 -33.4877 -33.4877 -33.4843 -33.4843 -13.7907 -13.7907 -13.3996 -13.3996 -13.3244 -13.3244 -12.7211 -12.7211 -12.7200 -12.7200 -8.9440 -8.9440 -1.1969 -1.1969 -0.8728 -0.8728 -0.8146 -0.8146 0.2680 0.2680 0.3843 0.3843 0.5096 0.5096 0.5548 0.5548 0.5938 0.5938 0.6185 0.6185 1.1293 1.1293 1.4525 1.4525 1.7279 1.7279 2.1015 2.1015 2.7716 2.7716 2.7988 2.7988 4.5870 4.5870 5.6241 5.6241 5.6735 5.6735 5.8197 5.8197 5.9223 5.9223 6.2042 6.2042 6.2760 6.2760 6.6086 6.6086 7.3413 7.3413 7.5582 7.5582 8.0492 8.0492 8.0714 8.0714 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 0.9827 0.9827 0.0292 0.0292 0.0000 0.0000 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 0.4293 0.2163 ( 7168 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5504 -34.5504 -34.4787 -34.4787 -34.4758 -34.4758 -34.2115 -34.2115 -34.2094 -34.2094 -34.1666 -34.1666 -34.1640 -34.1640 -33.7602 -33.7602 -33.7398 -33.7398 -33.4879 -33.4879 -33.4847 -33.4847 -13.7790 -13.7790 -13.3407 -13.3407 -13.2808 -13.2808 -12.7921 -12.7921 -12.7880 -12.7880 -8.9425 -8.9425 -1.1832 -1.1832 -0.6759 -0.6759 -0.6073 -0.6073 0.2269 0.2269 0.3282 0.3282 0.4343 0.4343 0.5579 0.5579 0.6627 0.6627 0.7533 0.7533 1.2028 1.2028 1.4819 1.4819 1.6752 1.6752 2.0108 2.0108 2.4228 2.4228 2.4538 2.4538 4.6506 4.6506 5.6288 5.6288 5.6838 5.6838 5.7767 5.7767 5.9797 5.9797 6.1553 6.1553 6.3751 6.3751 6.6381 6.6381 7.3975 7.3975 7.5231 7.5231 7.9133 7.9133 7.9391 7.9391 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 0.9993 0.9993 0.0004 0.0004 0.0000 0.0000 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 0.4293 0.4325 ( 7170 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5500 -34.5500 -34.4787 -34.4787 -34.4768 -34.4768 -34.2104 -34.2104 -34.2090 -34.2090 -34.1661 -34.1661 -34.1637 -34.1637 -33.7607 -33.7607 -33.7402 -33.7402 -33.4884 -33.4884 -33.4852 -33.4852 -13.7613 -13.7613 -13.1818 -13.1818 -13.1544 -13.1544 -12.9710 -12.9710 -12.9518 -12.9518 -8.9401 -8.9401 -1.1716 -1.1716 -0.2336 -0.2336 -0.1350 -0.1350 0.1186 0.1186 0.1808 0.1808 0.3823 0.3823 0.7749 0.7749 0.8444 0.8444 0.8729 0.8729 1.1886 1.1886 1.4946 1.4946 1.5558 1.5558 1.6519 1.6519 1.8295 1.8295 2.0030 2.0030 4.7116 4.7116 5.6365 5.6365 5.6962 5.6962 5.7377 5.7377 6.0368 6.0368 6.0896 6.0896 6.5275 6.5275 6.6855 6.6855 7.4407 7.4407 7.5398 7.5398 7.6714 7.6714 7.7435 7.7435 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 0.0000 0.0000 0.0000 0.0000 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 0.6311-0.0000 ( 7178 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0933 -60.0933 -60.0883 -60.0883 -34.5754 -34.5754 -34.5590 -34.5590 -34.4814 -34.4814 -34.4730 -34.4730 -34.2155 -34.2155 -34.2060 -34.2060 -34.1680 -34.1680 -34.1630 -34.1630 -33.7519 -33.7519 -33.7494 -33.7494 -33.4993 -33.4993 -33.4712 -33.4712 -13.7416 -13.7416 -13.6233 -13.6233 -13.1356 -13.1356 -12.7910 -12.7910 -12.6468 -12.6468 -8.9497 -8.9497 -1.2567 -1.2567 -0.8594 -0.8594 -0.8316 -0.8316 -0.1528 -0.1528 -0.0774 -0.0774 0.4692 0.4692 0.6168 0.6168 0.7546 0.7546 1.0161 1.0161 1.3718 1.3718 1.5714 1.5714 1.9724 1.9724 2.1004 2.1004 2.6235 2.6235 2.8011 2.8011 4.5273 4.5273 5.5631 5.5631 5.6696 5.6696 5.8742 5.8742 6.0141 6.0141 6.1789 6.1789 6.2211 6.2211 6.7797 6.7797 7.4046 7.4046 7.5256 7.5256 8.0068 8.0068 8.0221 8.0221 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 0.5081 0.5081 0.0000 0.0000 0.0000 0.0000 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 0.6311 0.2163 ( 7178 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0933 -60.0933 -60.0883 -60.0883 -34.5753 -34.5753 -34.5588 -34.5588 -34.4818 -34.4818 -34.4731 -34.4731 -34.2154 -34.2154 -34.2052 -34.2052 -34.1678 -34.1678 -34.1628 -34.1628 -33.7523 -33.7523 -33.7497 -33.7497 -33.4995 -33.4995 -33.4716 -33.4716 -13.7384 -13.7384 -13.5517 -13.5517 -13.0976 -13.0976 -12.8794 -12.8794 -12.6962 -12.6962 -8.9486 -8.9486 -1.2030 -1.2030 -0.6904 -0.6904 -0.6551 -0.6551 -0.1527 -0.1527 0.0084 0.0084 0.3706 0.3706 0.6723 0.6723 0.6878 0.6878 1.0657 1.0657 1.4316 1.4316 1.6508 1.6508 1.8589 1.8589 1.9786 1.9786 2.3649 2.3649 2.4589 2.4589 4.5917 4.5917 5.5782 5.5782 5.6764 5.6764 5.8296 5.8296 6.0587 6.0587 6.1064 6.1064 6.3338 6.3338 6.8180 6.8180 7.4024 7.4024 7.5216 7.5216 7.9276 7.9276 8.0446 8.0446 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 0.9647 0.9647 0.0000 0.0000 0.0000 0.0000 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 0.6311 0.4325 ( 7192 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0934 -60.0934 -60.0883 -60.0883 -34.5748 -34.5748 -34.5590 -34.5590 -34.4821 -34.4821 -34.4737 -34.4737 -34.2149 -34.2149 -34.2042 -34.2042 -34.1673 -34.1673 -34.1626 -34.1626 -33.7526 -33.7526 -33.7504 -33.7504 -33.5000 -33.5000 -33.4723 -33.4723 -13.7335 -13.7335 -13.3580 -13.3580 -13.1000 -13.1000 -12.9997 -12.9997 -12.8123 -12.8123 -8.9468 -8.9468 -1.1652 -1.1652 -0.4126 -0.4126 -0.1941 -0.1941 -0.0481 -0.0481 0.1578 0.1578 0.3035 0.3035 0.5400 0.5400 0.8796 0.8796 1.1670 1.1670 1.2437 1.2437 1.4506 1.4506 1.6320 1.6320 1.8511 1.8511 1.9736 1.9736 2.0931 2.0931 4.6523 4.6523 5.6040 5.6040 5.6854 5.6854 5.7798 5.7798 6.0472 6.0472 6.1120 6.1120 6.4508 6.4508 6.8802 6.8802 7.3355 7.3355 7.6135 7.6135 7.7718 7.7718 7.8819 7.8819 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3778 0.0000 ( 7162 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5752 -34.5752 -34.5586 -34.5586 -34.4853 -34.4853 -34.4694 -34.4694 -34.2186 -34.2186 -34.2024 -34.2024 -34.1704 -34.1704 -34.1606 -34.1606 -33.7641 -33.7641 -33.7409 -33.7409 -33.5062 -33.5062 -33.4610 -33.4610 -13.8170 -13.8170 -13.6843 -13.6843 -12.9707 -12.9707 -12.8412 -12.8412 -12.5900 -12.5900 -8.9534 -8.9534 -1.3349 -1.3349 -0.9736 -0.9736 -0.8725 -0.8725 -0.4559 -0.4559 -0.3727 -0.3727 0.4275 0.4275 0.6517 0.6517 0.8207 0.8207 0.8693 0.8693 1.9028 1.9028 1.9816 1.9816 2.0662 2.0662 2.3854 2.3854 2.4844 2.4844 2.8480 2.8480 4.4742 4.4742 5.5235 5.5235 5.7278 5.7278 5.8864 5.8864 6.0254 6.0254 6.0934 6.0934 6.1725 6.1725 6.8573 6.8573 7.4758 7.4758 7.5285 7.5285 7.8886 7.8886 7.9865 7.9865 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 0.2961 0.2961 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3778 0.2163 ( 7179 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5753 -34.5753 -34.5581 -34.5581 -34.4854 -34.4854 -34.4699 -34.4699 -34.2186 -34.2186 -34.2015 -34.2015 -34.1701 -34.1701 -34.1605 -34.1605 -33.7643 -33.7643 -33.7414 -33.7414 -33.5065 -33.5065 -33.4614 -33.4614 -13.7686 -13.7686 -13.6526 -13.6526 -12.9447 -12.9447 -12.9400 -12.9400 -12.6234 -12.6234 -8.9526 -8.9526 -1.2433 -1.2433 -0.8881 -0.8881 -0.6921 -0.6921 -0.4121 -0.4121 -0.2825 -0.2825 0.4359 0.4359 0.6403 0.6403 0.7898 0.7898 0.8455 0.8455 1.8191 1.8191 1.9782 1.9782 2.0438 2.0438 2.1633 2.1633 2.2339 2.2339 2.7335 2.7335 4.5285 4.5285 5.5759 5.5759 5.7219 5.7219 5.8374 5.8374 6.0149 6.0149 6.0771 6.0771 6.2312 6.2312 6.8963 6.8963 7.4345 7.4345 7.5486 7.5486 7.9114 7.9114 7.9438 7.9438 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 0.9389 0.9389 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3778 0.4325 ( 7180 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5751 -34.5751 -34.5577 -34.5577 -34.4855 -34.4855 -34.4707 -34.4707 -34.2184 -34.2184 -34.2003 -34.2003 -34.1695 -34.1695 -34.1604 -34.1604 -33.7646 -33.7646 -33.7423 -33.7423 -33.5069 -33.5069 -33.4621 -33.4621 -13.7320 -13.7320 -13.4746 -13.4746 -13.1866 -13.1866 -12.8819 -12.8819 -12.6958 -12.6958 -8.9514 -8.9514 -1.1748 -1.1748 -0.7278 -0.7278 -0.4901 -0.4901 -0.0243 -0.0243 0.1034 0.1034 0.3551 0.3551 0.6536 0.6536 0.7362 0.7362 0.8788 0.8788 1.1728 1.1728 1.4126 1.4126 1.9328 1.9328 2.0927 2.0927 2.2591 2.2591 2.6140 2.6140 4.5863 4.5863 5.6691 5.6691 5.7130 5.7130 5.7792 5.7792 5.9190 5.9190 6.1321 6.1321 6.2892 6.2892 6.9597 6.9597 7.3501 7.3501 7.6392 7.6392 7.7745 7.7745 8.0112 8.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0369 0.0369 0.0000 0.0000 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 = 0.3333-0.1760-0.0000 ( 7165 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0972 -60.0972 -60.0845 -60.0845 -34.5837 -34.5837 -34.5500 -34.5500 -34.4868 -34.4868 -34.4677 -34.4677 -34.2197 -34.2197 -34.2010 -34.2010 -34.1717 -34.1717 -34.1593 -34.1593 -33.7727 -33.7727 -33.7342 -33.7342 -33.5081 -33.5081 -33.4575 -33.4575 -13.9096 -13.9096 -13.6433 -13.6433 -12.9053 -12.9053 -12.8595 -12.8595 -12.5686 -12.5686 -8.9512 -8.9512 -1.3740 -1.3740 -1.0926 -1.0926 -0.8911 -0.8911 -0.4607 -0.4607 -0.4564 -0.4564 0.3845 0.3845 0.6396 0.6396 0.7099 0.7099 0.9027 0.9027 2.0764 2.0764 2.1029 2.1029 2.1562 2.1562 2.3849 2.3849 2.5954 2.5954 2.9646 2.9646 4.4865 4.4865 5.4657 5.4657 5.7844 5.7844 5.8457 5.8457 6.0615 6.0615 6.0653 6.0653 6.1415 6.1415 6.7205 6.7205 7.4859 7.4859 7.5180 7.5180 7.9757 7.9757 7.9846 7.9846 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 0.9987 0.9987 0.8933 0.8933 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1760 0.2163 ( 7184 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0972 -60.0972 -60.0845 -60.0845 -34.5839 -34.5839 -34.5493 -34.5493 -34.4869 -34.4869 -34.4684 -34.4684 -34.2197 -34.2197 -34.2002 -34.2002 -34.1714 -34.1714 -34.1592 -34.1592 -33.7729 -33.7729 -33.7348 -33.7348 -33.5084 -33.5084 -33.4580 -33.4580 -13.8517 -13.8517 -13.6199 -13.6199 -12.9621 -12.9621 -12.8841 -12.8841 -12.5949 -12.5949 -8.9505 -8.9505 -1.2822 -1.2822 -0.9985 -0.9985 -0.7191 -0.7191 -0.5067 -0.5067 -0.2760 -0.2760 0.4547 0.4547 0.6002 0.6002 0.7133 0.7133 0.8357 0.8357 1.8497 1.8497 1.9491 1.9491 2.1871 2.1871 2.2184 2.2184 2.4198 2.4198 2.9309 2.9309 4.5311 4.5311 5.5448 5.5448 5.7741 5.7741 5.8040 5.8040 5.9977 5.9977 6.1022 6.1022 6.1626 6.1626 6.7557 6.7557 7.4422 7.4422 7.5313 7.5313 7.9046 7.9046 8.0499 8.0499 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 0.9994 0.9994 0.9945 0.9945 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 k = 0.3333-0.1760 0.4325 ( 7167 PWs) bands (ev): -67.5208 -67.5208 -67.5163 -67.5163 -60.0972 -60.0972 -60.0845 -60.0845 -34.5839 -34.5839 -34.5483 -34.5483 -34.4868 -34.4868 -34.4695 -34.4695 -34.2196 -34.2196 -34.1989 -34.1989 -34.1707 -34.1707 -34.1591 -34.1591 -33.7731 -33.7731 -33.7357 -33.7357 -33.5088 -33.5088 -33.4586 -33.4586 -13.7690 -13.7690 -13.4855 -13.4855 -13.2130 -13.2130 -12.8385 -12.8385 -12.6490 -12.6490 -8.9494 -8.9494 -1.2009 -1.2009 -0.8511 -0.8511 -0.6122 -0.6122 -0.0326 -0.0326 0.1439 0.1439 0.4619 0.4619 0.6576 0.6576 0.7227 0.7227 0.7396 0.7396 1.0939 1.0939 1.3466 1.3466 1.8575 1.8575 2.3105 2.3105 2.4970 2.4970 2.8629 2.8629 4.5844 4.5844 5.6708 5.6708 5.7505 5.7505 5.7669 5.7669 5.8808 5.8808 6.1477 6.1477 6.1990 6.1990 6.8097 6.8097 7.3569 7.3569 7.6128 7.6128 7.7506 7.7506 8.1471 8.1471 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 0.9999 0.9999 0.9996 0.9996 0.3883 0.3883 0.0000 0.0000 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 0.0257-0.0000 ( 7165 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5893 -34.5893 -34.5449 -34.5449 -34.4856 -34.4856 -34.4684 -34.4684 -34.2187 -34.2187 -34.2023 -34.2023 -34.1715 -34.1715 -34.1595 -34.1595 -33.7742 -33.7742 -33.7308 -33.7308 -33.5049 -33.5049 -33.4623 -33.4623 -13.9154 -13.9154 -13.5852 -13.5852 -12.9723 -12.9723 -12.8418 -12.8418 -12.5895 -12.5895 -8.9453 -8.9453 -1.3246 -1.3246 -1.0023 -1.0023 -0.8709 -0.8709 -0.4090 -0.4090 -0.3000 -0.3000 0.4828 0.4828 0.5722 0.5722 0.5924 0.5924 0.8612 0.8612 1.8756 1.8756 1.9359 1.9359 2.2370 2.2370 2.3840 2.3840 2.6386 2.6386 2.8381 2.8381 4.5494 4.5494 5.4992 5.4992 5.7797 5.7797 5.7992 5.7992 5.9811 5.9811 6.1389 6.1389 6.2159 6.2159 6.5611 6.5611 7.4329 7.4329 7.4798 7.4798 7.9957 7.9957 8.1716 8.1716 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 0.9991 0.9991 0.9961 0.9961 0.0004 0.0004 0.0000 0.0000 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 0.0257 0.2163 ( 7169 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5895 -34.5895 -34.5441 -34.5441 -34.4858 -34.4858 -34.4691 -34.4691 -34.2186 -34.2186 -34.2014 -34.2014 -34.1712 -34.1712 -34.1595 -34.1595 -33.7745 -33.7745 -33.7313 -33.7313 -33.5052 -33.5052 -33.4627 -33.4627 -13.8678 -13.8678 -13.5554 -13.5554 -12.9461 -12.9461 -12.9378 -12.9378 -12.6232 -12.6232 -8.9443 -8.9443 -1.2612 -1.2612 -0.8581 -0.8581 -0.7274 -0.7274 -0.3474 -0.3474 -0.2325 -0.2325 0.4770 0.4770 0.5671 0.5671 0.6624 0.6624 0.7934 0.7934 1.7047 1.7047 2.0459 2.0459 2.0791 2.0791 2.2677 2.2677 2.3205 2.3205 2.7372 2.7372 4.6018 4.6018 5.5673 5.5673 5.7433 5.7433 5.7929 5.7929 6.0125 6.0125 6.0753 6.0753 6.2667 6.2667 6.5933 6.5933 7.3934 7.3934 7.5011 7.5011 7.8980 7.8980 8.2302 8.2302 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 0.9999 0.9999 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 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 0.0257 0.4325 ( 7180 PWs) bands (ev): -67.5205 -67.5205 -67.5166 -67.5166 -60.0967 -60.0967 -60.0849 -60.0849 -34.5897 -34.5897 -34.5429 -34.5429 -34.4857 -34.4857 -34.4704 -34.4704 -34.2184 -34.2184 -34.2003 -34.2003 -34.1705 -34.1705 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0008 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 0.0000 0.0000 k =-0.5000-0.3413 0.0000 ( 7180 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5508 -34.5508 -34.4770 -34.4770 -34.4769 -34.4769 -34.2111 -34.2111 -34.2107 -34.2107 -34.1667 -34.1667 -34.1642 -34.1642 -33.7599 -33.7599 -33.7397 -33.7397 -33.4875 -33.4875 -33.4845 -33.4845 -13.7903 -13.7903 -13.4028 -13.4028 -13.3217 -13.3217 -12.7207 -12.7207 -12.7204 -12.7204 -8.9440 -8.9440 -1.1976 -1.1976 -0.8531 -0.8531 -0.8382 -0.8382 0.2693 0.2693 0.4236 0.4236 0.5061 0.5061 0.5401 0.5401 0.6180 0.6180 0.6301 0.6301 0.9948 0.9948 1.5449 1.5449 1.7009 1.7009 2.1332 2.1332 2.7621 2.7621 2.8028 2.8028 4.5670 4.5670 5.6081 5.6081 5.6801 5.6801 5.7986 5.7986 5.9495 5.9495 6.2177 6.2177 6.2615 6.2615 6.6388 6.6388 7.3411 7.3411 7.5577 7.5577 8.0476 8.0476 8.0723 8.0723 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 0.9963 0.9963 0.0041 0.0041 0.0000 0.0000 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 =-0.5000-0.3413 0.2163 ( 7170 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5841 -34.5841 -34.5504 -34.5504 -34.4787 -34.4787 -34.4759 -34.4759 -34.2115 -34.2115 -34.2094 -34.2094 -34.1666 -34.1666 -34.1639 -34.1639 -33.7602 -33.7602 -33.7399 -33.7399 -33.4878 -33.4878 -33.4848 -33.4848 -13.7787 -13.7787 -13.3437 -13.3437 -13.2781 -13.2781 -12.7928 -12.7928 -12.7873 -12.7873 -8.9425 -8.9425 -1.1844 -1.1844 -0.6628 -0.6628 -0.6249 -0.6249 0.2262 0.2262 0.3460 0.3460 0.4952 0.4952 0.5145 0.5145 0.6506 0.6506 0.7570 0.7570 1.1314 1.1314 1.5134 1.5134 1.6854 1.6854 2.0265 2.0265 2.4171 2.4171 2.4588 2.4588 4.6375 4.6375 5.6132 5.6132 5.6931 5.6931 5.7632 5.7632 6.0058 6.0058 6.1716 6.1716 6.3468 6.3468 6.6616 6.6616 7.3967 7.3967 7.5232 7.5232 7.9148 7.9148 7.9376 7.9376 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 0.9997 0.9997 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 k =-0.5000-0.3413 0.4325 ( 7178 PWs) bands (ev): -67.5186 -67.5186 -67.5186 -67.5186 -60.0916 -60.0916 -60.0900 -60.0900 -34.5840 -34.5840 -34.5501 -34.5501 -34.4787 -34.4787 -34.4768 -34.4768 -34.2104 -34.2104 -34.2091 -34.2091 -34.1662 -34.1662 -34.1636 -34.1636 -33.7607 -33.7607 -33.7403 -33.7403 -33.4883 -33.4883 -33.4854 -33.4854 -13.7613 -13.7613 -13.1844 -13.1844 -13.1516 -13.1516 -12.9725 -12.9725 -12.9506 -12.9506 -8.9401 -8.9401 -1.1740 -1.1740 -0.2160 -0.2160 -0.1599 -0.1599 0.1343 0.1343 0.1760 0.1760 0.4026 0.4026 0.7281 0.7281 0.8669 0.8669 0.8783 0.8783 1.2447 1.2447 1.3662 1.3662 1.5478 1.5478 1.7198 1.7198 1.8964 1.8964 1.9437 1.9437 4.7137 4.7137 5.6216 5.6216 5.7068 5.7068 5.7414 5.7414 6.0609 6.0609 6.0823 6.0823 6.4948 6.4948 6.7050 6.7050 7.4512 7.4512 7.5215 7.5215 7.6845 7.6845 7.7389 7.7389 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 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 =-0.5000-0.1395 0.0000 ( 7165 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5817 -34.5817 -34.5528 -34.5528 -34.4816 -34.4816 -34.4725 -34.4725 -34.2155 -34.2155 -34.2060 -34.2060 -34.1686 -34.1686 -34.1624 -34.1624 -33.7614 -33.7614 -33.7400 -33.7400 -33.4984 -33.4984 -33.4719 -33.4719 -13.7958 -13.7958 -13.5644 -13.5644 -13.1404 -13.1404 -12.7913 -12.7913 -12.6465 -12.6465 -8.9471 -8.9471 -1.2486 -1.2486 -0.8910 -0.8910 -0.8089 -0.8089 -0.1434 -0.1434 -0.0383 -0.0383 0.4930 0.4930 0.5860 0.5860 0.7511 0.7511 0.8607 0.8607 1.3750 1.3750 1.7106 1.7106 1.8162 1.8162 2.2552 2.2552 2.6348 2.6348 2.8015 2.8015 4.5389 4.5389 5.5749 5.5749 5.6927 5.6927 5.8272 5.8272 5.9783 5.9783 6.1943 6.1943 6.2380 6.2380 6.6993 6.6993 7.3880 7.3880 7.5252 7.5252 8.0088 8.0088 8.1035 8.1035 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 0.9703 0.9703 0.0005 0.0005 0.0000 0.0000 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 =-0.5000-0.1395 0.2163 ( 7177 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5817 -34.5817 -34.5525 -34.5525 -34.4820 -34.4820 -34.4727 -34.4727 -34.2154 -34.2154 -34.2052 -34.2052 -34.1684 -34.1684 -34.1622 -34.1622 -33.7616 -33.7616 -33.7403 -33.7403 -33.4987 -33.4987 -33.4724 -33.4724 -13.7767 -13.7767 -13.5103 -13.5103 -13.1015 -13.1015 -12.8785 -12.8785 -12.6965 -12.6965 -8.9458 -8.9458 -1.2050 -1.2050 -0.6943 -0.6943 -0.6526 -0.6526 -0.1201 -0.1201 0.0199 0.0199 0.4031 0.4031 0.6170 0.6170 0.6819 0.6819 0.9514 0.9514 1.4617 1.4617 1.6932 1.6932 1.7689 1.7689 2.1270 2.1270 2.3565 2.3565 2.4654 2.4654 4.6060 4.6060 5.5943 5.5943 5.6979 5.6979 5.7889 5.7889 6.0313 6.0313 6.1322 6.1322 6.3248 6.3248 6.7283 6.7283 7.3992 7.3992 7.5152 7.5152 7.9117 7.9117 8.0914 8.0914 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1395 0.4325 ( 7175 PWs) bands (ev): -67.5197 -67.5197 -67.5175 -67.5175 -60.0938 -60.0938 -60.0878 -60.0878 -34.5816 -34.5816 -34.5521 -34.5521 -34.4822 -34.4822 -34.4735 -34.4735 -34.2149 -34.2149 -34.2043 -34.2043 -34.1678 -34.1678 -34.1620 -34.1620 -33.7620 -33.7620 -33.7409 -33.7409 -33.4992 -33.4992 -33.4729 -33.4729 -13.7535 -13.7535 -13.3397 -13.3397 -13.0957 -13.0957 -13.0003 -13.0003 -12.8147 -12.8147 -8.9439 -8.9439 -1.1751 -1.1751 -0.4009 -0.4009 -0.1601 -0.1601 -0.0912 -0.0912 0.1937 0.1937 0.3333 0.3333 0.5321 0.5321 0.8163 0.8163 1.1191 1.1191 1.2705 1.2705 1.4010 1.4010 1.6675 1.6675 1.9056 1.9056 1.9349 1.9349 2.1391 2.1391 4.6773 4.6773 5.6249 5.6249 5.7047 5.7047 5.7534 5.7534 6.0457 6.0457 6.0915 6.0915 6.4440 6.4440 6.7766 6.7766 7.3523 7.3523 7.5891 7.5891 7.7446 7.7446 7.8871 7.8871 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 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 =-0.5000 0.0623 0.0000 ( 7162 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5752 -34.5752 -34.5586 -34.5586 -34.4853 -34.4853 -34.4694 -34.4694 -34.2186 -34.2186 -34.2024 -34.2024 -34.1704 -34.1704 -34.1606 -34.1606 -33.7641 -33.7641 -33.7409 -33.7409 -33.5062 -33.5062 -33.4610 -33.4610 -13.8170 -13.8170 -13.6843 -13.6843 -12.9707 -12.9707 -12.8412 -12.8412 -12.5900 -12.5900 -8.9534 -8.9534 -1.3349 -1.3349 -0.9736 -0.9736 -0.8725 -0.8725 -0.4559 -0.4559 -0.3727 -0.3727 0.4275 0.4275 0.6517 0.6517 0.8207 0.8207 0.8693 0.8693 1.9028 1.9028 1.9816 1.9816 2.0662 2.0662 2.3854 2.3854 2.4844 2.4844 2.8480 2.8480 4.4742 4.4742 5.5235 5.5235 5.7278 5.7278 5.8864 5.8864 6.0254 6.0254 6.0934 6.0934 6.1725 6.1725 6.8573 6.8573 7.4758 7.4758 7.5285 7.5285 7.8886 7.8886 7.9865 7.9865 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 0.2961 0.2961 0.0000 0.0000 0.0000 0.0000 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 0.0623 0.2163 ( 7179 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5753 -34.5753 -34.5581 -34.5581 -34.4854 -34.4854 -34.4699 -34.4699 -34.2186 -34.2186 -34.2015 -34.2015 -34.1701 -34.1701 -34.1605 -34.1605 -33.7643 -33.7643 -33.7414 -33.7414 -33.5065 -33.5065 -33.4614 -33.4614 -13.7686 -13.7686 -13.6526 -13.6526 -12.9447 -12.9447 -12.9400 -12.9400 -12.6234 -12.6234 -8.9526 -8.9526 -1.2433 -1.2433 -0.8881 -0.8881 -0.6921 -0.6921 -0.4121 -0.4121 -0.2825 -0.2825 0.4359 0.4359 0.6403 0.6403 0.7898 0.7898 0.8455 0.8455 1.8191 1.8191 1.9782 1.9782 2.0438 2.0438 2.1633 2.1633 2.2338 2.2338 2.7335 2.7335 4.5285 4.5285 5.5759 5.5759 5.7219 5.7219 5.8374 5.8374 6.0149 6.0149 6.0771 6.0771 6.2312 6.2312 6.8963 6.8963 7.4345 7.4345 7.5486 7.5486 7.9114 7.9114 7.9438 7.9438 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 0.9389 0.9389 0.0000 0.0000 0.0000 0.0000 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 0.0623 0.4325 ( 7180 PWs) bands (ev): -67.5205 -67.5205 -67.5167 -67.5167 -60.0959 -60.0959 -60.0857 -60.0857 -34.5751 -34.5751 -34.5577 -34.5577 -34.4855 -34.4855 -34.4707 -34.4707 -34.2184 -34.2184 -34.2003 -34.2003 -34.1695 -34.1695 -34.1604 -34.1604 -33.7646 -33.7646 -33.7423 -33.7423 -33.5069 -33.5069 -33.4621 -33.4621 -13.7320 -13.7320 -13.4746 -13.4746 -13.1866 -13.1866 -12.8819 -12.8819 -12.6958 -12.6958 -8.9514 -8.9514 -1.1748 -1.1748 -0.7278 -0.7278 -0.4901 -0.4901 -0.0243 -0.0243 0.1034 0.1034 0.3551 0.3551 0.6536 0.6536 0.7362 0.7362 0.8788 0.8788 1.1728 1.1728 1.4126 1.4126 1.9328 1.9328 2.0927 2.0927 2.2591 2.2591 2.6140 2.6140 4.5863 4.5863 5.6691 5.6691 5.7130 5.7130 5.7792 5.7792 5.9190 5.9190 6.1321 6.1321 6.2892 6.2892 6.9597 6.9597 7.3501 7.3501 7.6392 7.6392 7.7745 7.7745 8.0112 8.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0369 0.0369 0.0000 0.0000 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 =-0.5000-0.9467 0.0000 ( 7192 PWs) bands (ev): -67.5208 -67.5208 -67.5164 -67.5164 -60.0967 -60.0967 -60.0849 -60.0849 -34.5673 -34.5673 -34.5664 -34.5664 -34.4867 -34.4867 -34.4684 -34.4684 -34.2197 -34.2197 -34.2012 -34.2012 -34.1710 -34.1710 -34.1600 -34.1600 -33.7656 -33.7656 -33.7414 -33.7414 -33.5088 -33.5088 -33.4568 -33.4568 -13.8363 -13.8363 -13.7158 -13.7158 -12.9056 -12.9056 -12.8591 -12.8591 -12.5689 -12.5689 -8.9566 -8.9566 -1.3698 -1.3698 -1.1012 -1.1012 -0.8725 -0.8725 -0.4993 -0.4993 -0.4873 -0.4873 0.3517 0.3517 0.6856 0.6856 0.8597 0.8597 0.9084 0.9084 2.0005 2.0005 2.0988 2.0988 2.2371 2.2371 2.3223 2.3223 2.4853 2.4853 2.9683 2.9683 4.4372 4.4372 5.5049 5.5049 5.7521 5.7521 5.9204 5.9204 6.0106 6.0106 6.0260 6.0260 6.1510 6.1510 6.9640 6.9640 7.5159 7.5159 7.5569 7.5569 7.7597 7.7597 7.9681 7.9681 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 0.9999 0.9999 0.0334 0.0334 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9467 0.2163 ( 7186 PWs) bands (ev): -67.5208 -67.5208 -67.5164 -67.5164 -60.0967 -60.0967 -60.0849 -60.0849 -34.5683 -34.5683 -34.5647 -34.5647 -34.4867 -34.4867 -34.4688 -34.4688 -34.2197 -34.2197 -34.2002 -34.2002 -34.1706 -34.1706 -34.1599 -34.1599 -33.7656 -33.7656 -33.7420 -33.7420 -33.5091 -33.5091 -33.4573 -33.4573 -13.7538 -13.7538 -13.7153 -13.7153 -12.9632 -12.9632 -12.8845 -12.8845 -12.5952 -12.5952 -8.9561 -8.9561 -1.2576 -1.2576 -1.0289 -1.0289 -0.6959 -0.6959 -0.5393 -0.5393 -0.3084 -0.3084 0.4122 0.4122 0.6300 0.6300 0.8398 0.8398 0.8502 0.8502 1.8858 1.8858 2.0374 2.0374 2.0710 2.0710 2.1277 2.1277 2.3762 2.3762 2.9390 2.9390 4.4792 4.4792 5.5729 5.5729 5.7383 5.7383 5.8601 5.8601 5.9600 5.9600 6.0832 6.0832 6.1594 6.1594 7.0088 7.0088 7.4872 7.4872 7.5569 7.5569 7.8114 7.8114 7.9123 7.9123 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 0.7446 0.7446 0.0019 0.0019 0.0000 0.0000 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 =-0.5000-0.9467 0.4325 ( 7182 PWs) bands (ev): -67.5208 -67.5208 -67.5164 -67.5164 -60.0967 -60.0967 -60.0849 -60.0849 -34.5681 -34.5681 -34.5643 -34.5643 -34.4867 -34.4867 -34.4697 -34.4697 -34.2196 -34.2196 -34.1989 -34.1989 -34.1700 -34.1700 -34.1598 -34.1598 -33.7658 -33.7658 -33.7430 -33.7430 -33.5095 -33.5095 -33.4579 -33.4579 -13.7150 -13.7150 -13.5319 -13.5319 -13.2191 -13.2191 -12.8389 -12.8389 -12.6493 -12.6493 -8.9553 -8.9553 -1.1719 -1.1719 -0.8681 -0.8681 -0.6351 -0.6351 -0.0011 -0.0011 0.1136 0.1136 0.4550 0.4550 0.5965 0.5965 0.7494 0.7494 0.7717 0.7717 1.0432 1.0432 1.4705 1.4705 1.9402 1.9402 2.1492 2.1492 2.4892 2.4892 2.8806 2.8806 4.5243 4.5243 5.7112 5.7112 5.7162 5.7162 5.7926 5.7926 5.8500 5.8500 6.1409 6.1409 6.1776 6.1776 7.0819 7.0819 7.3984 7.3984 7.6378 7.6378 7.7873 7.7873 7.8872 7.8872 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 0.9976 0.9976 0.8591 0.8591 0.0000 0.0000 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 5.8746 ev ! total energy = -739.66693222 Ry Harris-Foulkes estimate = -739.66693223 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -563.28924692 Ry hartree contribution = 302.95228637 Ry xc contribution = -120.64591943 Ry ewald contribution = -358.68366652 Ry smearing contrib. (-TS) = -0.00038572 Ry convergence has been achieved in 56 iterations Writing output data file MgVO3.save init_run : 6.57s CPU 6.81s WALL ( 1 calls) electrons : 990.36s CPU 1007.75s WALL ( 1 calls) Called by init_run: wfcinit : 5.93s CPU 6.05s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 816.48s CPU 825.61s WALL ( 56 calls) sum_band : 165.08s CPU 169.44s WALL ( 56 calls) v_of_rho : 0.94s CPU 0.95s WALL ( 57 calls) v_h : 0.07s CPU 0.08s WALL ( 57 calls) v_xc : 0.88s CPU 0.87s WALL ( 57 calls) newd : 6.75s CPU 10.66s WALL ( 57 calls) mix_rho : 0.64s CPU 0.65s WALL ( 56 calls) Called by c_bands: init_us_2 : 2.62s CPU 2.74s WALL ( 6780 calls) cegterg : 791.45s CPU 799.30s WALL ( 3360 calls) Called by sum_band: sum_band:bec : 11.24s CPU 11.27s WALL ( 3360 calls) addusdens : 5.86s CPU 8.97s WALL ( 56 calls) Called by *egterg: h_psi : 541.26s CPU 547.26s WALL ( 11489 calls) s_psi : 25.69s CPU 25.52s WALL ( 11489 calls) g_psi : 0.93s CPU 0.97s WALL ( 8069 calls) cdiaghg : 136.41s CPU 138.08s WALL ( 11429 calls) cegterg:over : 28.18s CPU 28.17s WALL ( 8069 calls) cegterg:upda : 20.78s CPU 20.92s WALL ( 8069 calls) cegterg:last : 10.76s CPU 10.90s WALL ( 3365 calls) cdiaghg:chol : 8.02s CPU 8.23s WALL ( 11429 calls) cdiaghg:inve : 5.78s CPU 5.77s WALL ( 11429 calls) cdiaghg:para : 9.72s CPU 10.02s WALL ( 22858 calls) Called by h_psi: h_psi:vloc : 480.80s CPU 486.32s WALL ( 11489 calls) h_psi:vnl : 58.11s CPU 58.39s WALL ( 11489 calls) add_vuspsi : 28.05s CPU 28.37s WALL ( 11489 calls) General routines calbec : 43.62s CPU 43.70s WALL ( 14849 calls) fft : 2.01s CPU 1.97s WALL ( 1751 calls) ffts : 0.11s CPU 0.13s WALL ( 452 calls) fftw : 530.90s CPU 537.25s WALL ( 3527792 calls) interpolate : 0.65s CPU 0.64s WALL ( 452 calls) Parallel routines fft_scatter : 174.84s CPU 176.96s WALL ( 3529995 calls) PWSCF : 16m45.24s CPU 17m 6.15s WALL This run was terminated on: 20:25:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=