Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:30:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 138 74 21 6463 2540 408 Max 139 75 22 6465 2564 413 Sum 4977 2683 787 232707 91927 14799 bravais-lattice index = 14 lattice parameter (alat) = 28.2435 a.u. unit-cell volume = 2329.9842 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 28.243467 celldm(2)= 0.239281 celldm(3)= 0.481786 celldm(4)= 0.441849 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.239281 0.000000 ) a(3) = ( 0.000000 0.212877 0.432205 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 4.179182 -2.058397 ) b(3) = ( 0.000000 0.000000 2.313714 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1064384 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2161027 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1064384 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2161027 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.4627429), wk = 0.0148148 k( 3) = ( 0.0000000 0.0000000 0.9254857), wk = 0.0148148 k( 4) = ( 0.0000000 0.4643536 -0.2287108), wk = 0.0148148 k( 5) = ( 0.0000000 0.4643536 0.2340320), wk = 0.0148148 k( 6) = ( 0.0000000 0.4643536 0.6967749), wk = 0.0148148 k( 7) = ( 0.0000000 0.4643536 -1.1541966), wk = 0.0148148 k( 8) = ( 0.0000000 0.4643536 -0.6914537), wk = 0.0148148 k( 9) = ( 0.0000000 0.9287071 -0.4574217), wk = 0.0148148 k( 10) = ( 0.0000000 0.9287071 0.0053212), wk = 0.0148148 k( 11) = ( 0.0000000 0.9287071 0.4680641), wk = 0.0148148 k( 12) = ( 0.0000000 0.9287071 -1.3829074), wk = 0.0148148 k( 13) = ( 0.0000000 0.9287071 -0.9201645), wk = 0.0148148 k( 14) = ( 0.0000000 1.3930607 -0.6861325), wk = 0.0148148 k( 15) = ( 0.0000000 1.3930607 -0.2233896), wk = 0.0148148 k( 16) = ( 0.0000000 1.3930607 0.2393532), wk = 0.0148148 k( 17) = ( 0.0000000 1.3930607 -1.6116182), wk = 0.0148148 k( 18) = ( 0.0000000 1.3930607 -1.1488754), wk = 0.0148148 k( 19) = ( 0.0000000 1.8574143 -0.9148433), wk = 0.0148148 k( 20) = ( 0.0000000 1.8574143 -0.4521005), wk = 0.0148148 k( 21) = ( 0.0000000 1.8574143 0.0106424), wk = 0.0148148 k( 22) = ( 0.0000000 1.8574143 -1.8403291), wk = 0.0148148 k( 23) = ( 0.0000000 1.8574143 -1.3775862), wk = 0.0148148 k( 24) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0148148 k( 25) = ( 0.3333333 -0.0000000 0.4627429), wk = 0.0296296 k( 26) = ( 0.3333333 -0.0000000 0.9254857), wk = 0.0296296 k( 27) = ( 0.3333333 0.4643536 -0.2287108), wk = 0.0296296 k( 28) = ( 0.3333333 0.4643536 0.2340320), wk = 0.0296296 k( 29) = ( 0.3333333 0.4643536 0.6967749), wk = 0.0296296 k( 30) = ( 0.3333333 0.4643536 -1.1541966), wk = 0.0296296 k( 31) = ( 0.3333333 0.4643536 -0.6914537), wk = 0.0296296 k( 32) = ( 0.3333333 0.9287071 -0.4574217), wk = 0.0296296 k( 33) = ( 0.3333333 0.9287071 0.0053212), wk = 0.0296296 k( 34) = ( 0.3333333 0.9287071 0.4680641), wk = 0.0296296 k( 35) = ( 0.3333333 0.9287071 -1.3829074), wk = 0.0296296 k( 36) = ( 0.3333333 0.9287071 -0.9201645), wk = 0.0296296 k( 37) = ( 0.3333333 1.3930607 -0.6861325), wk = 0.0296296 k( 38) = ( 0.3333333 1.3930607 -0.2233896), wk = 0.0296296 k( 39) = ( 0.3333333 1.3930607 0.2393532), wk = 0.0296296 k( 40) = ( 0.3333333 1.3930607 -1.6116182), wk = 0.0296296 k( 41) = ( 0.3333333 1.3930607 -1.1488754), wk = 0.0296296 k( 42) = ( 0.3333333 1.8574143 -0.9148433), wk = 0.0296296 k( 43) = ( 0.3333333 1.8574143 -0.4521005), wk = 0.0296296 k( 44) = ( 0.3333333 1.8574143 0.0106424), wk = 0.0296296 k( 45) = ( 0.3333333 1.8574143 -1.8403291), wk = 0.0296296 k( 46) = ( 0.3333333 1.8574143 -1.3775862), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0148148 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0148148 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 16) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 17) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 18) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 19) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 20) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 21) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 22) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 23) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 24) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0148148 k( 25) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0296296 k( 26) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0296296 k( 27) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0296296 k( 28) = ( 0.3333333 0.1111111 0.2000000), wk = 0.0296296 k( 29) = ( 0.3333333 0.1111111 0.4000000), wk = 0.0296296 k( 30) = ( 0.3333333 0.1111111 -0.4000000), wk = 0.0296296 k( 31) = ( 0.3333333 0.1111111 -0.2000000), wk = 0.0296296 k( 32) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0296296 k( 33) = ( 0.3333333 0.2222222 0.2000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.2222222 0.4000000), wk = 0.0296296 k( 35) = ( 0.3333333 0.2222222 -0.4000000), wk = 0.0296296 k( 36) = ( 0.3333333 0.2222222 -0.2000000), wk = 0.0296296 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0296296 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0296296 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0296296 k( 40) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0296296 k( 41) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0296296 k( 42) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0296296 k( 43) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0296296 k( 44) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0296296 k( 45) = ( 0.3333333 0.4444444 -0.4000000), wk = 0.0296296 k( 46) = ( 0.3333333 0.4444444 -0.2000000), wk = 0.0296296 Dense grid: 232707 G-vectors FFT dimensions: ( 180, 40, 80) Smooth grid: 91927 G-vectors FFT dimensions: ( 120, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 640, 134) NL pseudopotentials 1.64 Mb ( 320, 336) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.05 Mb ( 6464) G-vector shells 0.05 Mb ( 6228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.23 Mb ( 640, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.37 Mb ( 336, 2, 134) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 111.99956, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 20.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 60.9 secs total energy = -421.18181690 Ry Harris-Foulkes estimate = -424.83945355 Ry estimated scf accuracy < 4.92587602 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 3.2 total cpu time spent up to now is 109.4 secs total energy = -418.90323517 Ry Harris-Foulkes estimate = -429.38484339 Ry estimated scf accuracy < 37.78521723 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 148.7 secs total energy = -422.89680113 Ry Harris-Foulkes estimate = -424.18524959 Ry estimated scf accuracy < 3.97867648 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 184.0 secs total energy = -423.44824724 Ry Harris-Foulkes estimate = -423.62049279 Ry estimated scf accuracy < 0.52737184 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 2.7 total cpu time spent up to now is 219.8 secs total energy = -423.50994907 Ry Harris-Foulkes estimate = -423.52919225 Ry estimated scf accuracy < 0.08377633 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-05, avg # of iterations = 2.9 total cpu time spent up to now is 255.3 secs total energy = -423.51461055 Ry Harris-Foulkes estimate = -423.52030177 Ry estimated scf accuracy < 0.01768997 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-05, avg # of iterations = 7.8 total cpu time spent up to now is 301.0 secs total energy = -423.51717273 Ry Harris-Foulkes estimate = -423.51904630 Ry estimated scf accuracy < 0.00644985 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.76E-06, avg # of iterations = 7.9 total cpu time spent up to now is 345.3 secs total energy = -423.51777548 Ry Harris-Foulkes estimate = -423.51822280 Ry estimated scf accuracy < 0.00176405 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 4.8 total cpu time spent up to now is 381.9 secs total energy = -423.51796532 Ry Harris-Foulkes estimate = -423.51798191 Ry estimated scf accuracy < 0.00003830 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 4.7 total cpu time spent up to now is 433.7 secs total energy = -423.51798440 Ry Harris-Foulkes estimate = -423.51798809 Ry estimated scf accuracy < 0.00001073 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 470.2 secs total energy = -423.51798567 Ry Harris-Foulkes estimate = -423.51798624 Ry estimated scf accuracy < 0.00000168 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 506.6 secs total energy = -423.51798597 Ry Harris-Foulkes estimate = -423.51798601 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 2.9 total cpu time spent up to now is 547.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11485 PWs) bands (ev): -18.9292 -18.9292 -18.8962 -18.8962 -18.8687 -18.8687 -18.8379 -18.8379 -17.2477 -17.2477 -17.2301 -17.2301 -17.2038 -17.2038 -17.1847 -17.1847 -16.5455 -16.5455 -16.5245 -16.5245 -16.5201 -16.5201 -16.5052 -16.5052 -11.6275 -11.6275 -11.5880 -11.5880 -11.5133 -11.5133 -11.4853 -11.4853 -10.3383 -10.3383 -10.3256 -10.3256 -10.3011 -10.3011 -10.2928 -10.2928 -5.6788 -5.6788 -5.4747 -5.4747 -5.2498 -5.2498 -4.9682 -4.9682 -4.6259 -4.6259 -4.5399 -4.5399 -4.4793 -4.4793 -4.4269 -4.4269 -3.7317 -3.7317 -3.6606 -3.6606 -3.4754 -3.4754 -3.3501 -3.3501 -3.1589 -3.1589 -3.0030 -3.0030 -2.9581 -2.9581 -2.9432 -2.9432 -2.8493 -2.8493 -2.7113 -2.7113 -2.5859 -2.5859 -2.5851 -2.5851 -2.5128 -2.5128 -2.5075 -2.5075 -2.4908 -2.4908 -2.4402 -2.4402 -1.3298 -1.3298 -1.3063 -1.3063 -1.1867 -1.1867 -1.1745 -1.1745 -0.5861 -0.5861 -0.4923 -0.4923 -0.0194 -0.0194 -0.0135 -0.0135 0.5238 0.5238 0.5959 0.5959 0.6219 0.6219 0.6475 0.6475 0.6783 0.6783 0.7941 0.7941 1.0536 1.0536 1.0668 1.0668 1.0852 1.0852 1.1480 1.1480 1.2139 1.2139 1.2209 1.2209 5.1642 5.1642 5.4564 5.4564 6.1366 6.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4627 ( 11464 PWs) bands (ev): -18.9220 -18.9220 -18.8905 -18.8905 -18.8729 -18.8729 -18.8434 -18.8434 -17.2452 -17.2452 -17.2269 -17.2269 -17.2081 -17.2081 -17.1889 -17.1889 -16.5501 -16.5501 -16.5326 -16.5326 -16.5148 -16.5148 -16.5029 -16.5029 -11.6206 -11.6206 -11.5863 -11.5863 -11.5177 -11.5177 -11.4927 -11.4927 -10.3380 -10.3380 -10.3280 -10.3280 -10.2996 -10.2996 -10.2924 -10.2924 -5.5804 -5.5804 -5.3991 -5.3991 -5.2088 -5.2088 -4.9794 -4.9794 -4.6093 -4.6093 -4.5301 -4.5301 -4.4881 -4.4881 -4.4391 -4.4391 -3.7101 -3.7101 -3.6391 -3.6391 -3.4763 -3.4763 -3.3742 -3.3742 -3.2045 -3.2045 -3.0158 -3.0158 -2.9613 -2.9613 -2.9447 -2.9447 -2.8114 -2.8114 -2.7192 -2.7192 -2.6129 -2.6129 -2.5984 -2.5984 -2.5465 -2.5465 -2.5167 -2.5167 -2.5044 -2.5044 -2.4535 -2.4535 -1.5830 -1.5830 -1.5064 -1.5064 -1.3445 -1.3445 -1.2751 -1.2751 -0.6048 -0.6048 -0.5337 -0.5337 -0.0163 -0.0163 -0.0119 -0.0119 0.6385 0.6385 0.6473 0.6473 0.7132 0.7132 0.7842 0.7842 0.8741 0.8741 0.9157 0.9157 1.0446 1.0446 1.0976 1.0976 1.1301 1.1301 1.1618 1.1618 1.2040 1.2040 1.2392 1.2392 5.3444 5.3444 5.6049 5.6049 6.0379 6.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9218 0.9218 0.3565 0.3565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9255 ( 11461 PWs) bands (ev): -18.9044 -18.9044 -18.8854 -18.8854 -18.8757 -18.8757 -18.8578 -18.8578 -17.2374 -17.2374 -17.2265 -17.2265 -17.2104 -17.2104 -17.1994 -17.1994 -16.5528 -16.5528 -16.5459 -16.5459 -16.5072 -16.5072 -16.5028 -16.5028 -11.6040 -11.6040 -11.5890 -11.5890 -11.5204 -11.5204 -11.5089 -11.5089 -10.3363 -10.3363 -10.3326 -10.3326 -10.2962 -10.2962 -10.2931 -10.2931 -5.3542 -5.3542 -5.2198 -5.2198 -5.1926 -5.1926 -5.0528 -5.0528 -4.5670 -4.5670 -4.5188 -4.5188 -4.5041 -4.5041 -4.4697 -4.4697 -3.6531 -3.6531 -3.6108 -3.6108 -3.4751 -3.4751 -3.4302 -3.4302 -3.2312 -3.2312 -3.0932 -3.0932 -2.9899 -2.9899 -2.9579 -2.9579 -2.7327 -2.7327 -2.7260 -2.7260 -2.6533 -2.6533 -2.6518 -2.6518 -2.6015 -2.6015 -2.5664 -2.5664 -2.4862 -2.4862 -2.4680 -2.4680 -1.8444 -1.8444 -1.7817 -1.7817 -1.5599 -1.5599 -1.4788 -1.4788 -0.6197 -0.6197 -0.5949 -0.5949 -0.0104 -0.0104 -0.0069 -0.0069 0.6490 0.6490 0.6553 0.6553 0.9677 0.9677 0.9783 0.9783 0.9992 0.9992 1.0411 1.0411 1.0876 1.0876 1.1612 1.1612 1.1744 1.1744 1.2029 1.2029 1.2976 1.2976 1.3382 1.3382 5.7026 5.7026 5.8907 5.8907 5.8943 5.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0055 0.0055 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4644-0.2287 ( 11460 PWs) bands (ev): -18.9152 -18.9152 -18.8844 -18.8844 -18.8602 -18.8602 -18.8316 -18.8316 -17.2360 -17.2360 -17.2200 -17.2200 -17.1970 -17.1970 -17.1779 -17.1779 -16.5398 -16.5398 -16.5207 -16.5207 -16.5119 -16.5119 -16.4991 -16.4991 -11.6039 -11.6039 -11.5694 -11.5694 -11.4980 -11.4980 -11.4741 -11.4741 -10.3334 -10.3334 -10.3215 -10.3215 -10.2982 -10.2982 -10.2922 -10.2922 -5.6189 -5.6189 -5.4314 -5.4314 -5.2212 -5.2212 -4.9757 -4.9757 -4.7251 -4.7251 -4.6495 -4.6495 -4.6057 -4.6057 -4.5331 -4.5331 -3.6749 -3.6749 -3.6205 -3.6205 -3.4347 -3.4347 -3.3555 -3.3555 -3.2343 -3.2343 -3.1146 -3.1146 -3.1020 -3.1020 -3.0509 -3.0509 -2.8735 -2.8735 -2.7203 -2.7203 -2.6375 -2.6375 -2.6243 -2.6243 -2.6093 -2.6093 -2.5612 -2.5612 -2.4972 -2.4972 -2.4934 -2.4934 -1.3917 -1.3917 -1.3854 -1.3854 -1.2409 -1.2409 -1.2004 -1.2004 -0.5487 -0.5487 -0.4648 -0.4648 -0.2187 -0.2187 -0.1928 -0.1928 0.5537 0.5537 0.6557 0.6557 0.6754 0.6754 0.7315 0.7315 0.7827 0.7827 0.9116 0.9116 1.0123 1.0123 1.0903 1.0903 1.1157 1.1157 1.1526 1.1526 1.1850 1.1850 1.2428 1.2428 5.3985 5.3985 5.6336 5.6336 6.1325 6.1325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4277 0.4277 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 0.0000 0.0000 k = 0.0000 0.4644 0.2340 ( 11441 PWs) bands (ev): -18.9146 -18.9146 -18.8839 -18.8839 -18.8609 -18.8609 -18.8322 -18.8322 -17.2365 -17.2365 -17.2191 -17.2191 -17.1963 -17.1963 -17.1792 -17.1792 -16.5389 -16.5389 -16.5198 -16.5198 -16.5132 -16.5132 -16.4994 -16.4994 -11.6042 -11.6042 -11.5693 -11.5693 -11.4977 -11.4977 -11.4740 -11.4740 -10.3319 -10.3319 -10.3215 -10.3215 -10.2998 -10.2998 -10.2921 -10.2921 -5.6192 -5.6192 -5.4298 -5.4298 -5.2268 -5.2268 -4.9755 -4.9755 -4.7242 -4.7242 -4.6560 -4.6560 -4.6076 -4.6076 -4.5347 -4.5347 -3.6727 -3.6727 -3.6281 -3.6281 -3.4371 -3.4371 -3.3421 -3.3421 -3.2357 -3.2357 -3.1189 -3.1189 -3.0999 -3.0999 -3.0462 -3.0462 -2.8566 -2.8566 -2.7247 -2.7247 -2.6345 -2.6345 -2.6308 -2.6308 -2.6178 -2.6178 -2.5854 -2.5854 -2.4915 -2.4915 -2.4790 -2.4790 -1.3808 -1.3808 -1.3593 -1.3593 -1.2137 -1.2137 -1.1939 -1.1939 -0.5452 -0.5452 -0.4881 -0.4881 -0.2151 -0.2151 -0.1742 -0.1742 0.5186 0.5186 0.6746 0.6746 0.6780 0.6780 0.6963 0.6963 0.7768 0.7768 0.8976 0.8976 1.0012 1.0012 1.0684 1.0684 1.1304 1.1304 1.1571 1.1571 1.2083 1.2083 1.2124 1.2124 5.3995 5.3995 5.6258 5.6258 6.1216 6.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6769 0.6769 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 0.4644 0.6968 ( 11444 PWs) bands (ev): -18.9015 -18.9015 -18.8732 -18.8732 -18.8692 -18.8692 -18.8426 -18.8426 -17.2320 -17.2320 -17.2145 -17.2145 -17.2011 -17.2011 -17.1876 -17.1876 -16.5441 -16.5441 -16.5317 -16.5317 -16.5065 -16.5065 -16.4972 -16.4972 -11.5926 -11.5926 -11.5678 -11.5678 -11.5037 -11.5037 -11.4864 -11.4864 -10.3302 -10.3302 -10.3256 -10.3256 -10.2983 -10.2983 -10.2911 -10.2911 -5.4472 -5.4472 -5.2988 -5.2988 -5.1795 -5.1795 -5.0055 -5.0055 -4.6894 -4.6894 -4.6361 -4.6361 -4.6243 -4.6243 -4.5589 -4.5589 -3.6348 -3.6348 -3.5930 -3.5930 -3.4502 -3.4502 -3.3753 -3.3753 -3.2699 -3.2699 -3.1183 -3.1183 -3.1059 -3.1059 -3.1008 -3.1008 -2.7608 -2.7608 -2.7549 -2.7549 -2.6920 -2.6920 -2.6887 -2.6887 -2.6389 -2.6389 -2.6094 -2.6094 -2.4944 -2.4944 -2.4936 -2.4936 -1.7460 -1.7460 -1.6270 -1.6270 -1.4673 -1.4673 -1.3784 -1.3784 -0.5656 -0.5656 -0.5580 -0.5580 -0.1967 -0.1967 -0.1571 -0.1571 0.6919 0.6919 0.7091 0.7091 0.8816 0.8816 0.8892 0.8892 0.9615 0.9615 1.0227 1.0227 1.0784 1.0784 1.1113 1.1113 1.1650 1.1650 1.2015 1.2015 1.2311 1.2311 1.2435 1.2435 5.6770 5.6770 5.8453 5.8454 6.0076 6.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8716 0.8716 0.7959 0.7959 0.0187 0.0187 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4644-1.1542 ( 11476 PWs) bands (ev): -18.8848 -18.8848 -18.8829 -18.8829 -18.8587 -18.8587 -18.8568 -18.8568 -17.2224 -17.2224 -17.2209 -17.2209 -17.1991 -17.1991 -17.1951 -17.1951 -16.5429 -16.5429 -16.5427 -16.5427 -16.5004 -16.5004 -16.4989 -16.4989 -11.5764 -11.5764 -11.5757 -11.5757 -11.5011 -11.5011 -11.5009 -11.5009 -10.3306 -10.3306 -10.3282 -10.3282 -10.2948 -10.2948 -10.2919 -10.2919 -5.2406 -5.2406 -5.2354 -5.2354 -5.1246 -5.1246 -5.1216 -5.1216 -4.6556 -4.6556 -4.6402 -4.6402 -4.5947 -4.5947 -4.5925 -4.5925 -3.5875 -3.5875 -3.5799 -3.5799 -3.4423 -3.4423 -3.4277 -3.4277 -3.2263 -3.2263 -3.2257 -3.2257 -3.1169 -3.1169 -3.0945 -3.0945 -2.7858 -2.7858 -2.7657 -2.7657 -2.6991 -2.6991 -2.6856 -2.6856 -2.6410 -2.6410 -2.5904 -2.5904 -2.5493 -2.5493 -2.5201 -2.5201 -1.8541 -1.8541 -1.8290 -1.8290 -1.5647 -1.5647 -1.5619 -1.5619 -0.5955 -0.5955 -0.5627 -0.5627 -0.1863 -0.1863 -0.1646 -0.1646 0.7205 0.7205 0.7239 0.7239 0.9610 0.9610 0.9767 0.9767 1.0703 1.0703 1.0914 1.0914 1.1090 1.1090 1.1262 1.1262 1.1842 1.1842 1.2183 1.2183 1.3477 1.3477 1.3590 1.3590 5.9027 5.9027 5.9075 5.9076 6.0339 6.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0194 0.0194 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4644-0.6915 ( 11475 PWs) bands (ev): -18.9030 -18.9030 -18.8747 -18.8747 -18.8677 -18.8677 -18.8410 -18.8410 -17.2307 -17.2307 -17.2161 -17.2161 -17.2039 -17.2039 -17.1844 -17.1844 -16.5449 -16.5449 -16.5329 -16.5329 -16.5045 -16.5045 -16.4977 -16.4977 -11.5919 -11.5919 -11.5681 -11.5681 -11.5044 -11.5044 -11.4865 -11.4865 -10.3334 -10.3334 -10.3249 -10.3249 -10.2949 -10.2949 -10.2923 -10.2923 -5.4479 -5.4479 -5.3009 -5.3009 -5.1691 -5.1691 -5.0096 -5.0096 -4.6957 -4.6957 -4.6245 -4.6245 -4.6123 -4.6123 -4.5540 -4.5540 -3.6393 -3.6393 -3.5795 -3.5795 -3.4418 -3.4418 -3.3977 -3.3977 -3.2734 -3.2734 -3.1231 -3.1231 -3.1110 -3.1110 -3.0978 -3.0978 -2.8080 -2.8080 -2.7760 -2.7760 -2.6618 -2.6618 -2.6324 -2.6324 -2.5904 -2.5904 -2.5839 -2.5839 -2.5507 -2.5507 -2.5333 -2.5333 -1.7384 -1.7384 -1.6614 -1.6614 -1.5013 -1.5013 -1.3960 -1.3960 -0.5845 -0.5845 -0.5201 -0.5201 -0.1925 -0.1925 -0.1884 -0.1884 0.7077 0.7077 0.7202 0.7202 0.8880 0.8880 0.9150 0.9150 0.9558 0.9558 1.0234 1.0234 1.0991 1.0991 1.1470 1.1470 1.1602 1.1602 1.1978 1.1978 1.2010 1.2010 1.2972 1.2972 5.6775 5.6775 5.8672 5.8672 6.0124 6.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8093 0.8093 0.3685 0.3685 0.0283 0.0283 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9287-0.4574 ( 11489 PWs) bands (ev): -18.8792 -18.8792 -18.8547 -18.8547 -18.8385 -18.8385 -18.8159 -18.8159 -17.2057 -17.2057 -17.1946 -17.1946 -17.1794 -17.1794 -17.1607 -17.1607 -16.5230 -16.5230 -16.5094 -16.5094 -16.4933 -16.4933 -16.4857 -16.4857 -11.5428 -11.5428 -11.5210 -11.5210 -11.4598 -11.4598 -11.4458 -11.4458 -10.3211 -10.3211 -10.3115 -10.3115 -10.2913 -10.2913 -10.2906 -10.2906 -5.4668 -5.4668 -5.3264 -5.3264 -5.1718 -5.1718 -5.0256 -5.0256 -4.9624 -4.9624 -4.8886 -4.8886 -4.8877 -4.8877 -4.7510 -4.7510 -3.5564 -3.5564 -3.5467 -3.5467 -3.4746 -3.4746 -3.4707 -3.4707 -3.4305 -3.4305 -3.3291 -3.3291 -3.2813 -3.2813 -3.2672 -3.2672 -2.8876 -2.8876 -2.8322 -2.8322 -2.7875 -2.7875 -2.7713 -2.7713 -2.7171 -2.7171 -2.6796 -2.6796 -2.5301 -2.5301 -2.5104 -2.5104 -1.5514 -1.5514 -1.5078 -1.5078 -1.3804 -1.3804 -1.3055 -1.3055 -0.6765 -0.6765 -0.5808 -0.5808 -0.4351 -0.4351 -0.4281 -0.4281 0.7140 0.7140 0.7581 0.7581 0.7688 0.7688 0.8497 0.8497 0.9382 0.9382 1.0150 1.0150 1.0261 1.0261 1.0616 1.0616 1.1362 1.1362 1.1502 1.1502 1.2552 1.2552 1.3201 1.3201 5.9055 5.9056 6.0062 6.0062 6.1465 6.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.0962 0.0962 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9287 0.0053 ( 11469 PWs) bands (ev): -18.8837 -18.8837 -18.8581 -18.8581 -18.8365 -18.8365 -18.8130 -18.8130 -17.2087 -17.2087 -17.1955 -17.1955 -17.1750 -17.1750 -17.1598 -17.1598 -16.5184 -16.5184 -16.5016 -16.5016 -16.4985 -16.4985 -16.4872 -16.4872 -11.5481 -11.5481 -11.5222 -11.5222 -11.4549 -11.4549 -11.4399 -11.4399 -10.3189 -10.3189 -10.3093 -10.3093 -10.2950 -10.2950 -10.2913 -10.2913 -5.5481 -5.5481 -5.3821 -5.3821 -5.2044 -5.2044 -5.0104 -5.0104 -4.9703 -4.9703 -4.9237 -4.9237 -4.8874 -4.8874 -4.7762 -4.7762 -3.5933 -3.5933 -3.5579 -3.5579 -3.4676 -3.4676 -3.4445 -3.4445 -3.4166 -3.4166 -3.3146 -3.3146 -3.2581 -3.2581 -3.2546 -3.2546 -2.8892 -2.8892 -2.8098 -2.8098 -2.8074 -2.8074 -2.7693 -2.7693 -2.7085 -2.7085 -2.6889 -2.6889 -2.5098 -2.5098 -2.5063 -2.5063 -1.3074 -1.3074 -1.2589 -1.2589 -1.1975 -1.1975 -1.1513 -1.1513 -0.6418 -0.6418 -0.5733 -0.5733 -0.4533 -0.4533 -0.4071 -0.4071 0.4869 0.4869 0.5982 0.5982 0.6369 0.6369 0.7204 0.7204 0.8742 0.8742 0.9755 0.9755 0.9880 0.9880 1.0321 1.0321 1.0721 1.0721 1.1638 1.1638 1.2554 1.2554 1.2720 1.2720 5.7925 5.7925 5.8991 5.8991 6.1874 6.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9211 0.9211 0.0068 0.0068 0.0027 0.0027 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 0.9287 0.4681 ( 11469 PWs) bands (ev): -18.8769 -18.8769 -18.8524 -18.8524 -18.8410 -18.8410 -18.8184 -18.8184 -17.2075 -17.2075 -17.1914 -17.1914 -17.1765 -17.1765 -17.1653 -17.1653 -16.5208 -16.5208 -16.5072 -16.5072 -16.4968 -16.4968 -16.4856 -16.4856 -11.5435 -11.5435 -11.5205 -11.5205 -11.4588 -11.4588 -11.4457 -11.4457 -10.3155 -10.3155 -10.3109 -10.3109 -10.2973 -10.2973 -10.2903 -10.2903 -5.4676 -5.4676 -5.3268 -5.3268 -5.1792 -5.1792 -5.0105 -5.0105 -4.9439 -4.9439 -4.9134 -4.9134 -4.8906 -4.8906 -4.8011 -4.8011 -3.5875 -3.5875 -3.5430 -3.5430 -3.4941 -3.4941 -3.4256 -3.4256 -3.4065 -3.4065 -3.3252 -3.3252 -3.2770 -3.2770 -3.2540 -3.2540 -2.8743 -2.8743 -2.8193 -2.8193 -2.8082 -2.8082 -2.7979 -2.7979 -2.7063 -2.7063 -2.6991 -2.6991 -2.5328 -2.5328 -2.5030 -2.5030 -1.5270 -1.5270 -1.4430 -1.4430 -1.3105 -1.3105 -1.2734 -1.2734 -0.6371 -0.6371 -0.6009 -0.6009 -0.4825 -0.4825 -0.3867 -0.3867 0.6356 0.6356 0.7443 0.7443 0.7621 0.7621 0.8151 0.8151 0.9321 0.9321 0.9867 0.9867 0.9957 0.9957 1.0672 1.0672 1.0720 1.0720 1.2010 1.2010 1.2180 1.2180 1.3041 1.3041 5.8882 5.8882 5.9692 5.9692 6.1357 6.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.1427 0.1427 0.0030 0.0030 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 0.9287-1.3829 ( 11491 PWs) bands (ev): -18.8623 -18.8623 -18.8514 -18.8514 -18.8402 -18.8402 -18.8302 -18.8302 -17.2015 -17.2015 -17.1908 -17.1908 -17.1760 -17.1760 -17.1748 -17.1748 -16.5239 -16.5239 -16.5183 -16.5183 -16.4915 -16.4915 -16.4851 -16.4851 -11.5319 -11.5319 -11.5210 -11.5210 -11.4639 -11.4639 -11.4582 -11.4582 -10.3158 -10.3158 -10.3141 -10.3141 -10.2955 -10.2955 -10.2884 -10.2884 -5.2907 -5.2907 -5.2072 -5.2072 -5.1703 -5.1703 -5.0574 -5.0574 -4.9124 -4.9124 -4.9064 -4.9064 -4.8322 -4.8322 -4.8140 -4.8140 -3.5553 -3.5553 -3.5223 -3.5223 -3.5076 -3.5076 -3.4288 -3.4288 -3.3966 -3.3966 -3.3650 -3.3650 -3.3038 -3.3038 -3.2743 -3.2743 -2.8900 -2.8900 -2.8723 -2.8723 -2.7892 -2.7892 -2.7804 -2.7804 -2.7412 -2.7412 -2.6438 -2.6438 -2.5711 -2.5711 -2.5561 -2.5561 -1.8165 -1.8165 -1.7129 -1.7129 -1.5621 -1.5621 -1.5043 -1.5043 -0.6851 -0.6851 -0.5954 -0.5954 -0.4802 -0.4802 -0.3839 -0.3839 0.8300 0.8300 0.8359 0.8359 0.8644 0.8644 0.9021 0.9021 1.0118 1.0118 1.0826 1.0826 1.1117 1.1117 1.1400 1.1400 1.2228 1.2228 1.2485 1.2485 1.2829 1.2829 1.3411 1.3411 6.0284 6.0284 6.0903 6.0904 6.1108 6.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9949 0.9949 0.9601 0.9601 0.6004 0.6004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9287-0.9202 ( 11491 PWs) bands (ev): -18.8661 -18.8661 -18.8475 -18.8475 -18.8440 -18.8440 -18.8262 -18.8262 -17.1988 -17.1988 -17.1934 -17.1934 -17.1833 -17.1833 -17.1675 -17.1675 -16.5247 -16.5247 -16.5196 -16.5196 -16.4880 -16.4880 -16.4872 -16.4872 -11.5308 -11.5308 -11.5219 -11.5219 -11.4650 -11.4650 -11.4578 -11.4578 -10.3199 -10.3199 -10.3135 -10.3135 -10.2919 -10.2919 -10.2887 -10.2887 -5.2900 -5.2900 -5.1900 -5.1900 -5.1708 -5.1708 -5.0954 -5.0954 -4.9322 -4.9322 -4.8731 -4.8731 -4.8423 -4.8423 -4.7591 -4.7591 -3.5464 -3.5464 -3.5110 -3.5110 -3.5012 -3.5012 -3.4629 -3.4629 -3.4131 -3.4131 -3.3524 -3.3524 -3.3017 -3.3017 -3.2941 -3.2941 -2.8933 -2.8933 -2.8830 -2.8830 -2.7942 -2.7942 -2.7541 -2.7541 -2.6866 -2.6866 -2.6443 -2.6443 -2.6089 -2.6089 -2.5807 -2.5807 -1.7899 -1.7899 -1.7636 -1.7636 -1.5936 -1.5936 -1.5340 -1.5340 -0.6923 -0.6923 -0.5909 -0.5909 -0.4593 -0.4593 -0.4081 -0.4081 0.8226 0.8226 0.8439 0.8439 0.8967 0.8967 0.8992 0.8992 1.0556 1.0556 1.0744 1.0744 1.1262 1.1262 1.1305 1.1305 1.2368 1.2368 1.2530 1.2530 1.3009 1.3009 1.3754 1.3754 6.0652 6.0652 6.0663 6.0665 6.1469 6.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9908 0.9908 0.6914 0.6914 0.6510 0.6510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3931-0.6861 ( 11498 PWs) bands (ev): -18.8371 -18.8371 -18.8215 -18.8215 -18.8129 -18.8129 -18.7987 -18.7987 -17.1699 -17.1699 -17.1653 -17.1653 -17.1585 -17.1585 -17.1409 -17.1409 -16.5004 -16.5004 -16.4934 -16.4934 -16.4752 -16.4752 -16.4740 -16.4740 -11.4700 -11.4700 -11.4622 -11.4622 -11.4187 -11.4187 -11.4141 -11.4141 -10.3060 -10.3060 -10.3014 -10.3014 -10.2872 -10.2872 -10.2853 -10.2853 -5.3322 -5.3322 -5.2700 -5.2700 -5.2568 -5.2568 -5.2216 -5.2216 -5.1881 -5.1881 -5.0489 -5.0489 -5.0145 -5.0145 -4.8615 -4.8615 -3.7793 -3.7793 -3.7474 -3.7474 -3.7255 -3.7255 -3.6946 -3.6946 -3.4360 -3.4360 -3.3981 -3.3981 -3.2683 -3.2683 -3.1659 -3.1659 -3.0183 -3.0183 -3.0067 -3.0067 -2.9137 -2.9137 -2.8968 -2.8968 -2.7110 -2.7110 -2.6497 -2.6497 -2.5451 -2.5451 -2.5224 -2.5224 -1.6596 -1.6596 -1.6311 -1.6311 -1.5216 -1.5216 -1.4745 -1.4745 -1.0529 -1.0529 -0.9867 -0.9867 -0.4475 -0.4475 -0.4419 -0.4419 0.6159 0.6159 0.6616 0.6616 0.9650 0.9650 1.0062 1.0062 1.0502 1.0502 1.0737 1.0737 1.1175 1.1175 1.1364 1.1364 1.2012 1.2012 1.2245 1.2245 1.2984 1.2984 1.3968 1.3968 6.0679 6.0679 6.0910 6.0910 6.1910 6.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0145 0.0145 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.3931-0.2234 ( 11496 PWs) bands (ev): -18.8427 -18.8427 -18.8258 -18.8258 -18.8104 -18.8104 -18.7953 -18.7953 -17.1739 -17.1739 -17.1664 -17.1664 -17.1540 -17.1540 -17.1396 -17.1396 -16.4970 -16.4970 -16.4860 -16.4860 -16.4785 -16.4785 -16.4729 -16.4729 -11.4751 -11.4751 -11.4629 -11.4629 -11.4121 -11.4121 -11.4073 -11.4073 -10.3057 -10.3057 -10.3000 -10.3000 -10.2875 -10.2875 -10.2873 -10.2873 -5.4153 -5.4153 -5.2954 -5.2954 -5.2622 -5.2622 -5.2239 -5.2239 -5.1516 -5.1516 -5.1408 -5.1408 -5.0999 -5.0999 -4.9274 -4.9274 -3.7695 -3.7695 -3.7665 -3.7665 -3.7185 -3.7185 -3.6433 -3.6433 -3.4546 -3.4546 -3.3642 -3.3642 -3.2988 -3.2988 -3.1398 -3.1398 -2.9884 -2.9884 -2.9878 -2.9878 -2.9342 -2.9342 -2.9269 -2.9269 -2.6924 -2.6924 -2.6896 -2.6896 -2.5290 -2.5290 -2.5071 -2.5071 -1.3875 -1.3875 -1.3318 -1.3318 -1.2679 -1.2679 -1.2152 -1.2152 -1.0289 -1.0289 -0.9683 -0.9683 -0.4415 -0.4415 -0.4128 -0.4128 0.5651 0.5651 0.6277 0.6277 0.6363 0.6363 0.7947 0.7947 0.8258 0.8258 0.8397 0.8397 1.1201 1.1201 1.1478 1.1478 1.1797 1.1797 1.1860 1.1860 1.2838 1.2838 1.3342 1.3342 6.0863 6.0863 6.0945 6.0945 6.1619 6.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9976 0.9976 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3931 0.2394 ( 11504 PWs) bands (ev): -18.8408 -18.8408 -18.8239 -18.8239 -18.8125 -18.8125 -18.7976 -18.7976 -17.1751 -17.1751 -17.1638 -17.1638 -17.1523 -17.1523 -17.1431 -17.1431 -16.4947 -16.4947 -16.4843 -16.4843 -16.4813 -16.4813 -16.4728 -16.4728 -11.4749 -11.4749 -11.4621 -11.4621 -11.4116 -11.4116 -11.4074 -11.4074 -10.3022 -10.3022 -10.2972 -10.2972 -10.2915 -10.2915 -10.2895 -10.2895 -5.4213 -5.4213 -5.3089 -5.3089 -5.2308 -5.2308 -5.1981 -5.1981 -5.1817 -5.1817 -5.1529 -5.1529 -5.0706 -5.0706 -5.0043 -5.0043 -3.8007 -3.8007 -3.7479 -3.7479 -3.7080 -3.7080 -3.6214 -3.6214 -3.4501 -3.4501 -3.3681 -3.3681 -3.2768 -3.2768 -3.1456 -3.1456 -3.0060 -3.0060 -2.9743 -2.9743 -2.9378 -2.9378 -2.9370 -2.9370 -2.6907 -2.6907 -2.6787 -2.6787 -2.5349 -2.5349 -2.5254 -2.5254 -1.3400 -1.3400 -1.3166 -1.3166 -1.1970 -1.1970 -1.1892 -1.1892 -0.9594 -0.9594 -0.9496 -0.9496 -0.4463 -0.4463 -0.4200 -0.4200 0.5320 0.5320 0.5869 0.5869 0.6270 0.6270 0.7235 0.7235 0.7733 0.7733 0.7960 0.7960 1.1015 1.1015 1.1698 1.1698 1.1781 1.1781 1.2142 1.2142 1.2572 1.2572 1.3119 1.3119 6.0662 6.0662 6.0737 6.0737 6.1434 6.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3931-1.6116 ( 11490 PWs) bands (ev): -18.8319 -18.8319 -18.8183 -18.8183 -18.8164 -18.8164 -18.8043 -18.8043 -17.1728 -17.1728 -17.1607 -17.1607 -17.1516 -17.1516 -17.1499 -17.1499 -16.4974 -16.4974 -16.4914 -16.4914 -16.4801 -16.4801 -16.4719 -16.4719 -11.4700 -11.4700 -11.4606 -11.4606 -11.4176 -11.4176 -11.4148 -11.4148 -10.2986 -10.2986 -10.2968 -10.2968 -10.2958 -10.2958 -10.2884 -10.2884 -5.3654 -5.3654 -5.2812 -5.2812 -5.2300 -5.2300 -5.1608 -5.1608 -5.1548 -5.1548 -5.0881 -5.0881 -5.0108 -5.0108 -4.9961 -4.9961 -3.8031 -3.8031 -3.7330 -3.7330 -3.7215 -3.7215 -3.6561 -3.6561 -3.4382 -3.4382 -3.3925 -3.3925 -3.2403 -3.2403 -3.1744 -3.1744 -3.0313 -3.0313 -3.0034 -3.0034 -2.9194 -2.9194 -2.9015 -2.9015 -2.7246 -2.7246 -2.6201 -2.6201 -2.5595 -2.5595 -2.5277 -2.5277 -1.6420 -1.6420 -1.5467 -1.5467 -1.4380 -1.4380 -1.4062 -1.4062 -1.0113 -1.0113 -0.9824 -0.9824 -0.4650 -0.4650 -0.4325 -0.4325 0.6168 0.6168 0.6649 0.6649 0.8431 0.8431 0.9278 0.9278 1.0205 1.0205 1.0260 1.0260 1.0778 1.0778 1.1520 1.1520 1.2001 1.2001 1.2216 1.2216 1.2757 1.2757 1.3606 1.3606 6.0537 6.0537 6.0632 6.0632 6.1859 6.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.1859 0.1859 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.3931-1.1489 ( 11491 PWs) bands (ev): -18.8274 -18.8274 -18.8208 -18.8208 -18.8133 -18.8133 -18.8067 -18.8067 -17.1676 -17.1676 -17.1643 -17.1643 -17.1573 -17.1573 -17.1461 -17.1461 -16.4987 -16.4987 -16.4983 -16.4983 -16.4771 -16.4771 -16.4729 -16.4729 -11.4639 -11.4639 -11.4631 -11.4631 -11.4214 -11.4214 -11.4201 -11.4201 -10.3030 -10.3030 -10.2999 -10.2999 -10.2906 -10.2906 -10.2857 -10.2857 -5.3030 -5.3030 -5.2668 -5.2668 -5.2530 -5.2530 -5.2153 -5.2153 -5.1063 -5.1063 -5.0299 -5.0299 -4.9875 -4.9875 -4.8817 -4.8817 -3.7942 -3.7942 -3.7383 -3.7383 -3.7201 -3.7201 -3.7006 -3.7006 -3.4205 -3.4205 -3.4093 -3.4093 -3.2226 -3.2226 -3.2086 -3.2086 -3.0358 -3.0358 -3.0069 -3.0069 -2.9159 -2.9159 -2.8887 -2.8887 -2.6761 -2.6761 -2.6281 -2.6281 -2.5991 -2.5991 -2.5587 -2.5587 -1.7825 -1.7825 -1.7366 -1.7366 -1.6065 -1.6065 -1.5970 -1.5970 -1.0390 -1.0390 -0.9879 -0.9879 -0.4631 -0.4631 -0.4416 -0.4416 0.6468 0.6468 0.6483 0.6483 1.0374 1.0374 1.0673 1.0673 1.0717 1.0717 1.1283 1.1283 1.1610 1.1610 1.1864 1.1864 1.2609 1.2609 1.2856 1.2856 1.2988 1.2988 1.3969 1.3969 6.0548 6.0548 6.0730 6.0730 6.1733 6.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.8574-0.9148 ( 11513 PWs) bands (ev): -18.8074 -18.8074 -18.8016 -18.8016 -18.7942 -18.7942 -18.7893 -18.7893 -17.1459 -17.1459 -17.1456 -17.1456 -17.1444 -17.1444 -17.1280 -17.1280 -16.4827 -16.4827 -16.4787 -16.4787 -16.4708 -16.4708 -16.4660 -16.4660 -11.4178 -11.4178 -11.4175 -11.4175 -11.3970 -11.3970 -11.3969 -11.3969 -10.2970 -10.2970 -10.2931 -10.2931 -10.2849 -10.2849 -10.2826 -10.2826 -5.4179 -5.4179 -5.3990 -5.3990 -5.3949 -5.3949 -5.3667 -5.3667 -5.1175 -5.1175 -5.0372 -5.0372 -5.0024 -5.0024 -4.8838 -4.8838 -3.9623 -3.9623 -3.9112 -3.9112 -3.8859 -3.8859 -3.8808 -3.8808 -3.5016 -3.5016 -3.4795 -3.4795 -3.1256 -3.1256 -3.1145 -3.1145 -3.0751 -3.0751 -3.0723 -3.0723 -2.9587 -2.9587 -2.9338 -2.9338 -2.6239 -2.6239 -2.6062 -2.6062 -2.5829 -2.5829 -2.5060 -2.5060 -1.6974 -1.6974 -1.6825 -1.6825 -1.6368 -1.6368 -1.6036 -1.6036 -1.2955 -1.2955 -1.2726 -1.2726 -0.4712 -0.4712 -0.4710 -0.4710 0.4897 0.4897 0.5073 0.5073 1.0466 1.0466 1.1116 1.1116 1.1674 1.1674 1.1756 1.1756 1.2021 1.2021 1.2184 1.2184 1.2489 1.2489 1.2547 1.2547 1.3077 1.3077 1.4131 1.4131 5.8999 5.8999 5.9304 5.9304 6.2180 6.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8574-0.4521 ( 11500 PWs) bands (ev): -18.8098 -18.8098 -18.8032 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1.3842 1.3842 5.9136 5.9136 5.9337 5.9337 6.2193 6.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8729 0.8729 0.2049 0.2049 0.0712 0.0712 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8574 0.0106 ( 11483 PWs) bands (ev): -18.8089 -18.8089 -18.8021 -18.8021 -18.7960 -18.7960 -18.7913 -18.7913 -17.1495 -17.1495 -17.1442 -17.1442 -17.1396 -17.1396 -17.1316 -17.1316 -16.4781 -16.4781 -16.4736 -16.4736 -16.4671 -16.4671 -16.4652 -16.4652 -11.4174 -11.4174 -11.4153 -11.4153 -11.3918 -11.3918 -11.3908 -11.3908 -10.2967 -10.2967 -10.2960 -10.2960 -10.2837 -10.2837 -10.2828 -10.2828 -5.4391 -5.4391 -5.4227 -5.4227 -5.3372 -5.3372 -5.3000 -5.3000 -5.2167 -5.2167 -5.1880 -5.1880 -5.1561 -5.1561 -5.0611 -5.0611 -3.9527 -3.9527 -3.9489 -3.9489 -3.8446 -3.8446 -3.8124 -3.8124 -3.4793 -3.4793 -3.4608 -3.4608 -3.1642 -3.1642 -3.1314 -3.1314 -3.0530 -3.0530 -3.0131 -3.0131 -2.9806 -2.9806 -2.9624 -2.9624 -2.6325 -2.6325 -2.6241 -2.6241 -2.5779 -2.5779 -2.5450 -2.5450 -1.4368 -1.4368 -1.3755 -1.3755 -1.2007 -1.2007 -1.1917 -1.1917 -1.0784 -1.0784 -1.0772 -1.0772 -0.4516 -0.4516 -0.4388 -0.4388 0.4653 0.4653 0.5061 0.5061 0.6056 0.6056 0.6766 0.6766 0.7133 0.7133 0.7198 0.7198 1.1800 1.1800 1.1831 1.1831 1.2616 1.2616 1.2799 1.2799 1.2981 1.2981 1.3088 1.3088 5.9316 5.9316 5.9323 5.9323 6.2238 6.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.8574-1.8403 ( 11497 PWs) bands (ev): -18.8043 -18.8043 -18.7995 -18.7995 -18.7982 -18.7982 -18.7950 -18.7950 -17.1497 -17.1497 -17.1431 -17.1431 -17.1366 -17.1366 -17.1354 -17.1354 -16.4771 -16.4771 -16.4758 -16.4758 -16.4700 -16.4700 -16.4644 -16.4644 -11.4167 -11.4167 -11.4143 -11.4143 -11.3943 -11.3943 -11.3932 -11.3932 -10.2963 -10.2963 -10.2929 -10.2929 -10.2852 -10.2852 -10.2844 -10.2844 -5.4547 -5.4547 -5.4080 -5.4080 -5.3492 -5.3492 -5.2998 -5.2998 -5.1950 -5.1950 -5.1416 -5.1416 -5.0937 -5.0937 -5.0731 -5.0731 -3.9693 -3.9693 -3.9243 -3.9243 -3.8566 -3.8566 -3.8243 -3.8243 -3.4838 -3.4838 -3.4657 -3.4657 -3.1495 -3.1495 -3.1178 -3.1178 -3.0639 -3.0639 -3.0550 -3.0550 -2.9588 -2.9588 -2.9527 -2.9527 -2.6399 -2.6399 -2.5890 -2.5890 -2.5686 -2.5686 -2.5656 -2.5656 -1.4640 -1.4640 -1.4428 -1.4428 -1.2959 -1.2959 -1.2936 -1.2936 -1.1769 -1.1769 -1.1452 -1.1452 -0.4594 -0.4594 -0.4577 -0.4577 0.4795 0.4795 0.5071 0.5071 0.7395 0.7395 0.7809 0.7809 0.8280 0.8280 0.8299 0.8299 1.1307 1.1307 1.2109 1.2109 1.2548 1.2548 1.2863 1.2863 1.2900 1.2900 1.3435 1.3435 5.9174 5.9174 5.9325 5.9325 6.2361 6.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9971 0.9971 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8574-1.3776 ( 11509 PWs) bands (ev): -18.8035 -18.8035 -18.7986 -18.7986 -18.7983 -18.7983 -18.7930 -18.7930 -17.1482 -17.1482 -17.1437 -17.1437 -17.1415 -17.1415 -17.1308 -17.1308 -16.4803 -16.4803 -16.4786 -16.4786 -16.4719 -16.4719 -16.4652 -16.4652 -11.4170 -11.4170 -11.4153 -11.4153 -11.3978 -11.3978 -11.3970 -11.3970 -10.2961 -10.2961 -10.2905 -10.2905 -10.2870 -10.2870 -10.2841 -10.2841 -5.4417 -5.4417 -5.3981 -5.3981 -5.3884 -5.3884 -5.3338 -5.3338 -5.1068 -5.1068 -5.0640 -5.0640 -5.0385 -5.0385 -4.9341 -4.9341 -3.9674 -3.9674 -3.9051 -3.9051 -3.8811 -3.8811 -3.8696 -3.8696 -3.4989 -3.4989 -3.4763 -3.4763 -3.1253 -3.1253 -3.1151 -3.1151 -3.0828 -3.0828 -3.0670 -3.0670 -2.9527 -2.9527 -2.9383 -2.9383 -2.6333 -2.6333 -2.5836 -2.5836 -2.5769 -2.5769 -2.5317 -2.5317 -1.6768 -1.6768 -1.6172 -1.6172 -1.5679 -1.5679 -1.5257 -1.5257 -1.2789 -1.2789 -1.2654 -1.2654 -0.4733 -0.4733 -0.4682 -0.4682 0.4965 0.4965 0.5006 0.5006 1.0232 1.0232 1.0630 1.0630 1.0663 1.0663 1.1132 1.1132 1.1708 1.1708 1.1784 1.1784 1.2713 1.2713 1.2779 1.2779 1.3002 1.3002 1.3957 1.3957 5.9013 5.9013 5.9293 5.9293 6.2243 6.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11476 PWs) bands (ev): -18.9234 -18.9234 -18.9085 -18.9085 -18.8570 -18.8570 -18.8431 -18.8431 -17.2433 -17.2433 -17.2345 -17.2345 -17.1992 -17.1992 -17.1896 -17.1896 -16.5388 -16.5388 -16.5261 -16.5261 -16.5197 -16.5197 -16.5102 -16.5102 -11.6179 -11.6179 -11.5982 -11.5982 -11.5063 -11.5063 -11.4923 -11.4923 -10.3292 -10.3292 -10.3169 -10.3169 -10.3106 -10.3106 -10.3005 -10.3005 -5.6448 -5.6448 -5.5533 -5.5533 -5.1521 -5.1521 -5.0218 -5.0218 -4.6102 -4.6102 -4.5708 -4.5708 -4.4572 -4.4572 -4.4347 -4.4347 -3.7145 -3.7145 -3.6791 -3.6791 -3.4627 -3.4627 -3.4073 -3.4073 -3.0821 -3.0821 -2.9840 -2.9840 -2.9755 -2.9755 -2.9302 -2.9302 -2.8462 -2.8462 -2.7408 -2.7408 -2.6296 -2.6296 -2.5635 -2.5635 -2.5412 -2.5412 -2.4995 -2.4995 -2.4695 -2.4695 -2.4451 -2.4451 -1.3234 -1.3234 -1.3118 -1.3118 -1.1834 -1.1834 -1.1774 -1.1774 -0.4827 -0.4827 -0.3915 -0.3915 -0.2288 -0.2288 -0.1529 -0.1529 0.5291 0.5291 0.5565 0.5565 0.7124 0.7124 0.7724 0.7724 0.7766 0.7766 0.8642 0.8642 0.9915 0.9915 1.0541 1.0541 1.0636 1.0636 1.1207 1.1207 1.1611 1.1611 1.1971 1.1971 5.2252 5.2252 5.3684 5.3684 6.1673 6.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9606 0.9606 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4627 ( 11470 PWs) bands (ev): -18.9168 -18.9168 -18.9030 -18.9030 -18.8608 -18.8608 -18.8481 -18.8481 -17.2405 -17.2405 -17.2312 -17.2312 -17.2038 -17.2038 -17.1940 -17.1940 -16.5439 -16.5439 -16.5341 -16.5341 -16.5145 -16.5145 -16.5075 -16.5075 -11.6119 -11.6119 -11.5947 -11.5947 -11.5119 -11.5119 -11.4993 -11.4993 -10.3294 -10.3294 -10.3211 -10.3211 -10.3069 -10.3069 -10.2999 -10.2999 -5.5501 -5.5501 -5.4687 -5.4687 -5.1270 -5.1270 -5.0216 -5.0216 -4.5951 -4.5951 -4.5594 -4.5594 -4.4667 -4.4667 -4.4462 -4.4462 -3.6927 -3.6927 -3.6575 -3.6575 -3.4676 -3.4676 -3.4230 -3.4230 -3.1313 -3.1313 -3.0162 -3.0162 -2.9792 -2.9792 -2.9465 -2.9465 -2.7992 -2.7992 -2.7401 -2.7401 -2.6209 -2.6209 -2.5676 -2.5676 -2.5592 -2.5592 -2.5376 -2.5376 -2.4916 -2.4916 -2.4663 -2.4663 -1.5669 -1.5669 -1.5282 -1.5282 -1.3254 -1.3254 -1.2905 -1.2905 -0.5097 -0.5097 -0.4506 -0.4506 -0.1965 -0.1965 -0.1499 -0.1499 0.7139 0.7139 0.7532 0.7532 0.7845 0.7845 0.8352 0.8352 0.8956 0.8956 0.9175 0.9175 1.0293 1.0293 1.0708 1.0708 1.0913 1.0913 1.1245 1.1245 1.1740 1.1740 1.2071 1.2071 5.3994 5.3994 5.5273 5.5273 6.0713 6.0714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.7082 0.7082 0.3277 0.3277 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.9255 ( 11470 PWs) bands (ev): -18.9012 -18.9012 -18.8930 -18.8930 -18.8684 -18.8684 -18.8607 -18.8607 -17.2323 -17.2323 -17.2250 -17.2250 -17.2121 -17.2121 -17.2048 -17.2048 -16.5484 -16.5484 -16.5446 -16.5446 -16.5088 -16.5088 -16.5063 -16.5063 -11.5985 -11.5985 -11.5906 -11.5906 -11.5199 -11.5199 -11.5138 -11.5138 -10.3289 -10.3289 -10.3262 -10.3262 -10.3025 -10.3025 -10.3000 -10.3000 -5.3349 -5.3349 -5.2818 -5.2818 -5.1292 -5.1292 -5.0735 -5.0735 -4.5580 -4.5580 -4.5367 -4.5367 -4.4900 -4.4900 -4.4755 -4.4755 -3.6395 -3.6395 -3.6183 -3.6183 -3.4726 -3.4726 -3.4507 -3.4507 -3.1894 -3.1894 -3.1135 -3.1135 -2.9941 -2.9941 -2.9728 -2.9728 -2.7483 -2.7483 -2.7031 -2.7031 -2.6540 -2.6540 -2.6215 -2.6215 -2.5936 -2.5936 -2.5496 -2.5496 -2.5254 -2.5254 -2.4947 -2.4947 -1.8216 -1.8216 -1.7846 -1.7846 -1.5501 -1.5501 -1.5058 -1.5058 -0.5378 -0.5378 -0.5194 -0.5194 -0.1619 -0.1619 -0.1482 -0.1482 0.7910 0.7910 0.8124 0.8124 0.9702 0.9702 0.9774 0.9774 1.0108 1.0108 1.0347 1.0347 1.0814 1.0814 1.1180 1.1180 1.1241 1.1241 1.1537 1.1537 1.3006 1.3006 1.3220 1.3220 5.7430 5.7430 5.8348 5.8348 5.9266 5.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.0100 0.0100 0.0059 0.0059 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4644-0.2287 ( 11470 PWs) bands (ev): -18.9098 -18.9098 -18.8960 -18.8960 -18.8492 -18.8492 -18.8364 -18.8364 -17.2320 -17.2320 -17.2241 -17.2241 -17.1924 -17.1924 -17.1829 -17.1829 -16.5337 -16.5337 -16.5228 -16.5228 -16.5112 -16.5112 -16.5035 -16.5035 -11.5955 -11.5955 -11.5782 -11.5782 -11.4921 -11.4921 -11.4801 -11.4801 -10.3257 -10.3257 -10.3160 -10.3160 -10.3051 -10.3051 -10.2982 -10.2982 -5.5873 -5.5873 -5.5027 -5.5027 -5.1359 -5.1359 -5.0225 -5.0225 -4.7107 -4.7107 -4.6773 -4.6773 -4.5780 -4.5780 -4.5462 -4.5462 -3.6640 -3.6640 -3.6364 -3.6364 -3.4368 -3.4368 -3.4070 -3.4070 -3.1568 -3.1568 -3.1024 -3.1024 -3.0960 -3.0960 -3.0578 -3.0578 -2.8554 -2.8554 -2.7827 -2.7827 -2.6387 -2.6387 -2.6178 -2.6178 -2.5953 -2.5953 -2.5647 -2.5647 -2.5078 -2.5078 -2.4878 -2.4878 -1.3915 -1.3915 -1.3875 -1.3875 -1.2301 -1.2301 -1.2102 -1.2102 -0.4883 -0.4883 -0.4135 -0.4135 -0.3137 -0.3137 -0.2490 -0.2490 0.5999 0.5999 0.6350 0.6350 0.7094 0.7094 0.7529 0.7529 0.8264 0.8264 0.9320 0.9320 0.9596 0.9596 0.9997 0.9997 1.1270 1.1270 1.1878 1.1878 1.2090 1.2090 1.2132 1.2132 5.4494 5.4494 5.5658 5.5658 6.1597 6.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.1432 0.1432 0.0215 0.0215 0.0012 0.0012 0.0000 0.0000 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 0.4644 0.2340 ( 11437 PWs) bands (ev): -18.9093 -18.9093 -18.8955 -18.8955 -18.8497 -18.8497 -18.8370 -18.8370 -17.2322 -17.2322 -17.2235 -17.2235 -17.1922 -17.1922 -17.1836 -17.1836 -16.5328 -16.5328 -16.5217 -16.5217 -16.5124 -16.5124 -16.5040 -16.5040 -11.5957 -11.5957 -11.5783 -11.5783 -11.4918 -11.4918 -11.4800 -11.4800 -10.3239 -10.3239 -10.3139 -10.3139 -10.3077 -10.3077 -10.2991 -10.2991 -5.5875 -5.5875 -5.5024 -5.5024 -5.1396 -5.1396 -5.0237 -5.0237 -4.7118 -4.7118 -4.6814 -4.6814 -4.5794 -4.5794 -4.5469 -4.5469 -3.6652 -3.6652 -3.6431 -3.6431 -3.4365 -3.4365 -3.4013 -3.4013 -3.1563 -3.1563 -3.1034 -3.1034 -3.0937 -3.0937 -3.0522 -3.0522 -2.8369 -2.8369 -2.7773 -2.7773 -2.6426 -2.6426 -2.6293 -2.6293 -2.6035 -2.6035 -2.5930 -2.5930 -2.4937 -2.4937 -2.4778 -2.4778 -1.3733 -1.3733 -1.3619 -1.3619 -1.2138 -1.2138 -1.2031 -1.2031 -0.4849 -0.4849 -0.4272 -0.4272 -0.3070 -0.3070 -0.2427 -0.2427 0.5653 0.5653 0.6300 0.6300 0.7169 0.7169 0.7433 0.7433 0.8321 0.8321 0.9014 0.9014 0.9457 0.9457 0.9988 0.9988 1.1314 1.1314 1.1771 1.1771 1.2003 1.2003 1.2234 1.2234 5.4482 5.4482 5.5600 5.5600 6.1502 6.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.6127 0.6127 0.0575 0.0575 0.0012 0.0012 0.0000 0.0000 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 0.4644 0.6968 ( 11451 PWs) bands (ev): -18.8973 -18.8973 -18.8862 -18.8862 -18.8566 -18.8566 -18.8463 -18.8463 -17.2269 -17.2269 -17.2174 -17.2174 -17.1994 -17.1994 -17.1919 -17.1919 -16.5390 -16.5390 -16.5321 -16.5321 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9467 0.9467 0.7043 0.7043 0.4264 0.4264 0.0243 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4644-1.1542 ( 11470 PWs) bands (ev): -18.8843 -18.8843 -18.8833 -18.8833 -18.8582 -18.8582 -18.8573 -18.8573 -17.2184 -17.2184 -17.2168 -17.2168 -17.2028 -17.2028 -17.2000 -17.2000 -16.5403 -16.5403 -16.5400 -16.5400 -16.5025 -16.5025 -16.5016 -16.5016 -11.5742 -11.5742 -11.5738 -11.5738 -11.5034 -11.5034 -11.5032 -11.5032 -10.3246 -10.3246 -10.3228 -10.3228 -10.2998 -10.2998 -10.2978 -10.2978 -5.2388 -5.2388 -5.2362 -5.2362 -5.1246 -5.1246 -5.1231 -5.1231 -4.6477 -4.6477 -4.6391 -4.6391 -4.5990 -4.5990 -4.5974 -4.5974 -3.5848 -3.5848 -3.5805 -3.5805 -3.4457 -3.4457 -3.4375 -3.4375 -3.2185 -3.2185 -3.2128 -3.2128 -3.1155 -3.1155 -3.1014 -3.1014 -2.7668 -2.7668 -2.7425 -2.7425 -2.7268 -2.7268 -2.6983 -2.6983 -2.6168 -2.6168 -2.5908 -2.5908 -2.5675 -2.5675 -2.5440 -2.5440 -1.8317 -1.8317 -1.8184 -1.8184 -1.5783 -1.5783 -1.5760 -1.5760 -0.5485 -0.5485 -0.5293 -0.5293 -0.2391 -0.2391 -0.2260 -0.2260 0.7919 0.7919 0.7977 0.7977 0.9107 0.9107 0.9300 0.9300 1.0713 1.0713 1.0882 1.0882 1.1186 1.1186 1.1326 1.1326 1.1812 1.1812 1.2049 1.2049 1.3455 1.3455 1.3562 1.3562 5.9322 5.9325 5.9377 5.9379 5.9975 5.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.4449 0.4449 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4644-0.6915 ( 11483 PWs) bands (ev): -18.8987 -18.8987 -18.8872 -18.8872 -18.8556 -18.8556 -18.8448 -18.8448 -17.2266 -17.2266 -17.2188 -17.2188 -17.2001 -17.2001 -17.1899 -17.1899 -16.5399 -16.5399 -16.5332 -16.5332 -16.5052 -16.5052 -16.5012 -16.5012 -11.5853 -11.5853 -11.5731 -11.5731 -11.5011 -11.5011 -11.4919 -11.4919 -10.3265 -10.3265 -10.3205 -10.3205 -10.3008 -10.3008 -10.2973 -10.2973 -5.4232 -5.4232 -5.3574 -5.3574 -5.1092 -5.1092 -5.0373 -5.0373 -4.6818 -4.6818 -4.6513 -4.6513 -4.5891 -4.5891 -4.5651 -4.5651 -3.6249 -3.6249 -3.5943 -3.5943 -3.4465 -3.4465 -3.4310 -3.4310 -3.2133 -3.2133 -3.1356 -3.1356 -3.1068 -3.1068 -3.0918 -3.0918 -2.8193 -2.8193 -2.7957 -2.7957 -2.6402 -2.6402 -2.6227 -2.6227 -2.6128 -2.6128 -2.5786 -2.5786 -2.5562 -2.5562 -2.5328 -2.5328 -1.7236 -1.7236 -1.6836 -1.6836 -1.4729 -1.4729 -1.4205 -1.4205 -0.5329 -0.5329 -0.4898 -0.4898 -0.2631 -0.2631 -0.2338 -0.2338 0.7717 0.7717 0.7940 0.7940 0.8751 0.8751 0.8999 0.8999 0.9305 0.9305 0.9890 0.9890 1.1128 1.1128 1.1275 1.1275 1.1430 1.1430 1.1877 1.1877 1.2423 1.2423 1.2778 1.2778 5.7200 5.7200 5.8143 5.8143 6.0417 6.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9164 0.9164 0.6383 0.6383 0.1579 0.1579 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9287-0.4574 ( 11486 PWs) bands (ev): -18.8750 -18.8750 -18.8642 -18.8642 -18.8295 -18.8295 -18.8196 -18.8196 -17.2030 -17.2030 -17.1974 -17.1974 -17.1749 -17.1749 -17.1655 -17.1655 -16.5184 -16.5184 -16.5109 -16.5109 -16.4931 -16.4931 -16.4887 -16.4887 -11.5373 -11.5373 -11.5264 -11.5264 -11.4565 -11.4565 -11.4494 -11.4494 -10.3165 -10.3165 -10.3106 -10.3106 -10.2947 -10.2947 -10.2923 -10.2923 -5.4418 -5.4418 -5.3770 -5.3770 -5.1253 -5.1253 -5.0624 -5.0624 -4.9359 -4.9359 -4.9078 -4.9078 -4.8476 -4.8476 -4.7831 -4.7831 -3.5899 -3.5899 -3.5772 -3.5772 -3.4734 -3.4734 -3.4599 -3.4599 -3.3725 -3.3725 -3.3383 -3.3383 -3.2582 -3.2582 -3.2515 -3.2515 -2.8967 -2.8967 -2.8547 -2.8547 -2.8002 -2.8002 -2.7848 -2.7848 -2.6982 -2.6982 -2.6617 -2.6617 -2.5430 -2.5430 -2.5167 -2.5167 -1.5436 -1.5436 -1.5212 -1.5212 -1.3606 -1.3606 -1.3237 -1.3237 -0.6298 -0.6298 -0.5721 -0.5721 -0.4628 -0.4628 -0.4452 -0.4452 0.7382 0.7382 0.7687 0.7687 0.7776 0.7776 0.8301 0.8301 0.9230 0.9230 0.9481 0.9481 1.0124 1.0124 1.0574 1.0574 1.1542 1.1542 1.2225 1.2225 1.2551 1.2551 1.3061 1.3061 5.9307 5.9307 5.9817 5.9817 6.1672 6.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9967 0.9967 0.2446 0.2446 0.0487 0.0487 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 0.0000 0.0000 k = 0.3333 0.9287 0.0053 ( 11466 PWs) bands (ev): -18.8792 -18.8792 -18.8676 -18.8676 -18.8276 -18.8276 -18.8170 -18.8170 -17.2054 -17.2054 -17.1988 -17.1988 -17.1713 -17.1713 -17.1637 -17.1637 -16.5134 -16.5134 -16.5037 -16.5037 -16.4976 -16.4976 -16.4907 -16.4907 -11.5418 -11.5418 -11.5288 -11.5288 -11.4511 -11.4511 -11.4435 -11.4435 -10.3138 -10.3138 -10.3068 -10.3068 -10.2990 -10.2990 -10.2946 -10.2946 -5.5193 -5.5193 -5.4437 -5.4437 -5.1407 -5.1407 -5.0562 -5.0562 -4.9528 -4.9528 -4.9308 -4.9308 -4.8563 -4.8563 -4.8014 -4.8014 -3.6207 -3.6207 -3.6007 -3.6007 -3.4493 -3.4493 -3.4204 -3.4204 -3.3780 -3.3780 -3.3388 -3.3388 -3.2418 -3.2418 -3.2314 -3.2314 -2.8753 -2.8753 -2.8327 -2.8327 -2.7967 -2.7967 -2.7924 -2.7924 -2.7162 -2.7162 -2.6807 -2.6807 -2.5216 -2.5216 -2.5075 -2.5075 -1.2963 -1.2963 -1.2717 -1.2717 -1.1855 -1.1855 -1.1612 -1.1612 -0.6037 -0.6037 -0.5267 -0.5267 -0.5045 -0.5045 -0.4393 -0.4393 0.5230 0.5230 0.5905 0.5905 0.6588 0.6588 0.7016 0.7016 0.8932 0.8932 0.9169 0.9169 0.9297 0.9297 0.9866 0.9866 1.1751 1.1751 1.2036 1.2036 1.2436 1.2436 1.2593 1.2593 5.8183 5.8183 5.8721 5.8722 6.1909 6.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7437 0.7437 0.3362 0.3362 0.1655 0.1655 0.0030 0.0030 0.0000 0.0000 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 0.9287 0.4681 ( 11458 PWs) bands (ev): -18.8729 -18.8729 -18.8624 -18.8624 -18.8315 -18.8315 -18.8219 -18.8219 -17.2033 -17.2033 -17.1951 -17.1951 -17.1742 -17.1742 -17.1684 -17.1684 -16.5162 -16.5162 -16.5085 -16.5085 -16.4959 -16.4959 -16.4894 -16.4894 -11.5377 -11.5377 -11.5262 -11.5262 -11.4557 -11.4557 -11.4491 -11.4491 -10.3110 -10.3110 -10.3061 -10.3061 -10.3014 -10.3014 -10.2953 -10.2953 -5.4427 -5.4427 -5.3783 -5.3783 -5.1270 -5.1270 -5.0527 -5.0527 -4.9300 -4.9300 -4.9153 -4.9153 -4.8647 -4.8647 -4.8204 -4.8204 -3.6104 -3.6104 -3.5928 -3.5928 -3.4666 -3.4666 -3.4271 -3.4271 -3.3665 -3.3665 -3.3334 -3.3334 -3.2506 -3.2506 -3.2378 -3.2378 -2.8628 -2.8628 -2.8434 -2.8434 -2.8243 -2.8243 -2.7953 -2.7953 -2.7138 -2.7138 -2.6855 -2.6855 -2.5316 -2.5316 -2.5205 -2.5205 -1.5035 -1.5035 -1.4599 -1.4599 -1.3068 -1.3068 -1.2871 -1.2871 -0.6277 -0.6277 -0.5599 -0.5599 -0.4953 -0.4953 -0.4095 -0.4095 0.6613 0.6613 0.7308 0.7308 0.7675 0.7675 0.8057 0.8057 0.9106 0.9106 0.9373 0.9373 0.9754 0.9754 1.0438 1.0438 1.1793 1.1793 1.2069 1.2069 1.2266 1.2266 1.2856 1.2856 5.9095 5.9095 5.9510 5.9510 6.1453 6.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4464 0.4464 0.1017 0.1017 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 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 0.9287-1.3829 ( 11479 PWs) bands (ev): -18.8603 -18.8603 -18.8553 -18.8553 -18.8366 -18.8366 -18.8320 -18.8320 -17.1971 -17.1971 -17.1904 -17.1904 -17.1793 -17.1793 -17.1766 -17.1766 -16.5208 -16.5208 -16.5176 -16.5176 -16.4919 -16.4919 -16.4883 -16.4883 -11.5283 -11.5283 -11.5228 -11.5228 -11.4635 -11.4635 -11.4605 -11.4605 -10.3126 -10.3126 -10.3107 -10.3107 -10.2974 -10.2974 -10.2929 -10.2929 -5.2770 -5.2770 -5.2413 -5.2413 -5.1338 -5.1338 -5.0851 -5.0851 -4.8925 -4.8925 -4.8803 -4.8803 -4.8478 -4.8478 -4.8335 -4.8335 -3.5674 -3.5674 -3.5579 -3.5579 -3.4921 -3.4921 -3.4572 -3.4572 -3.3597 -3.3597 -3.3493 -3.3493 -3.2804 -3.2804 -3.2621 -3.2621 -2.8788 -2.8788 -2.8603 -2.8603 -2.8229 -2.8229 -2.8116 -2.8116 -2.7121 -2.7121 -2.6444 -2.6444 -2.5799 -2.5799 -2.5693 -2.5693 -1.7898 -1.7898 -1.7367 -1.7367 -1.5501 -1.5501 -1.5204 -1.5204 -0.6618 -0.6618 -0.5992 -0.5992 -0.4664 -0.4664 -0.3972 -0.3972 0.7963 0.7963 0.8147 0.8147 0.8750 0.8750 0.8989 0.8989 1.0148 1.0148 1.0461 1.0461 1.1645 1.1645 1.1746 1.1746 1.2292 1.2292 1.2449 1.2449 1.2798 1.2798 1.3256 1.3256 6.0523 6.0523 6.0937 6.0938 6.1096 6.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9989 0.9989 0.9170 0.9170 0.6553 0.6553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9287-0.9202 ( 11491 PWs) bands (ev): -18.8633 -18.8633 -18.8559 -18.8559 -18.8358 -18.8358 -18.8288 -18.8288 -17.1966 -17.1966 -17.1924 -17.1924 -17.1817 -17.1817 -17.1725 -17.1725 -16.5216 -16.5216 -16.5189 -16.5189 -16.4897 -16.4897 -16.4890 -16.4890 -11.5278 -11.5278 -11.5232 -11.5232 -11.4643 -11.4643 -11.4605 -11.4605 -10.3161 -10.3161 -10.3121 -10.3121 -10.2941 -10.2941 -10.2916 -10.2916 -5.2741 -5.2741 -5.2324 -5.2324 -5.1381 -5.1381 -5.1093 -5.1093 -4.9082 -4.9082 -4.8650 -4.8650 -4.8419 -4.8419 -4.7864 -4.7864 -3.5535 -3.5535 -3.5382 -3.5382 -3.5011 -3.5011 -3.4830 -3.4830 -3.3735 -3.3735 -3.3432 -3.3432 -3.2808 -3.2808 -3.2784 -3.2784 -2.8992 -2.8992 -2.8722 -2.8722 -2.7995 -2.7995 -2.7714 -2.7714 -2.6978 -2.6978 -2.6569 -2.6569 -2.6129 -2.6129 -2.5716 -2.5716 -1.7807 -1.7807 -1.7650 -1.7650 -1.5839 -1.5839 -1.5530 -1.5530 -0.6597 -0.6597 -0.6018 -0.6018 -0.4559 -0.4559 -0.4149 -0.4149 0.7948 0.7948 0.8213 0.8213 0.8959 0.8959 0.8986 0.8986 1.0715 1.0715 1.0912 1.0912 1.1183 1.1183 1.1650 1.1650 1.2182 1.2182 1.2408 1.2408 1.3264 1.3264 1.3644 1.3644 6.0851 6.0851 6.0937 6.0938 6.1281 6.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9983 0.9983 0.7045 0.7045 0.6601 0.6601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3931-0.6861 ( 11517 PWs) bands (ev): -18.8345 -18.8345 -18.8277 -18.8277 -18.8071 -18.8071 -18.8010 -18.8010 -17.1692 -17.1692 -17.1666 -17.1666 -17.1538 -17.1538 -17.1451 -17.1451 -16.4975 -16.4975 -16.4937 -16.4937 -16.4763 -16.4763 -16.4752 -16.4752 -11.4680 -11.4680 -11.4641 -11.4641 -11.4177 -11.4177 -11.4154 -11.4154 -10.3047 -10.3047 -10.3024 -10.3024 -10.2868 -10.2868 -10.2859 -10.2859 -5.3170 -5.3170 -5.2809 -5.2809 -5.2648 -5.2648 -5.2468 -5.2468 -5.1410 -5.1410 -5.0820 -5.0820 -4.9695 -4.9695 -4.8972 -4.8972 -3.7842 -3.7842 -3.7619 -3.7619 -3.7190 -3.7190 -3.7020 -3.7020 -3.3655 -3.3655 -3.3337 -3.3337 -3.2696 -3.2696 -3.2196 -3.2196 -3.0377 -3.0377 -3.0217 -3.0217 -2.9475 -2.9475 -2.9244 -2.9244 -2.6852 -2.6852 -2.6426 -2.6426 -2.5574 -2.5574 -2.5266 -2.5266 -1.6515 -1.6515 -1.6317 -1.6317 -1.5117 -1.5117 -1.4875 -1.4875 -0.9270 -0.9270 -0.8684 -0.8684 -0.6254 -0.6254 -0.5880 -0.5880 0.7466 0.7466 0.7773 0.7773 0.9648 0.9648 0.9984 0.9984 1.0216 1.0216 1.0323 1.0323 1.1182 1.1182 1.1332 1.1332 1.1593 1.1593 1.2166 1.2166 1.3117 1.3117 1.3652 1.3652 6.1077 6.1077 6.1442 6.1443 6.1865 6.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0148 0.0148 0.0013 0.0013 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3931-0.2234 ( 11506 PWs) bands (ev): -18.8397 -18.8397 -18.8319 -18.8319 -18.8047 -18.8047 -18.7979 -18.7979 -17.1722 -17.1722 -17.1684 -17.1684 -17.1504 -17.1504 -17.1432 -17.1432 -16.4935 -16.4935 -16.4873 -16.4873 -16.4785 -16.4785 -16.4750 -16.4750 -11.4721 -11.4721 -11.4660 -11.4660 -11.4108 -11.4108 -11.4084 -11.4084 -10.3042 -10.3042 -10.3013 -10.3013 -10.2877 -10.2877 -10.2873 -10.2873 -5.3911 -5.3911 -5.3327 -5.3327 -5.2573 -5.2573 -5.2433 -5.2433 -5.1449 -5.1449 -5.1412 -5.1412 -5.0451 -5.0451 -4.9639 -4.9639 -3.7984 -3.7984 -3.7625 -3.7625 -3.7009 -3.7009 -3.6566 -3.6566 -3.3938 -3.3938 -3.3070 -3.3070 -3.2921 -3.2921 -3.2080 -3.2080 -3.0097 -3.0097 -2.9895 -2.9895 -2.9602 -2.9602 -2.9437 -2.9437 -2.6855 -2.6855 -2.6682 -2.6682 -2.5375 -2.5375 -2.5198 -2.5198 -1.3653 -1.3653 -1.3388 -1.3388 -1.2505 -1.2505 -1.2243 -1.2243 -0.9121 -0.9121 -0.8493 -0.8493 -0.6258 -0.6258 -0.5782 -0.5782 0.6547 0.6547 0.6895 0.6895 0.7036 0.7036 0.7919 0.7919 0.8600 0.8600 0.8742 0.8742 1.0345 1.0345 1.0751 1.0751 1.1668 1.1668 1.2265 1.2265 1.2671 1.2671 1.3098 1.3098 6.1124 6.1124 6.1277 6.1277 6.1594 6.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9708 0.9708 0.9212 0.9212 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3931 0.2394 ( 11476 PWs) bands (ev): -18.8378 -18.8378 -18.8303 -18.8303 -18.8065 -18.8065 -18.8000 -18.8000 -17.1722 -17.1722 -17.1664 -17.1664 -17.1503 -17.1503 -17.1456 -17.1456 -16.4913 -16.4913 -16.4848 -16.4848 -16.4812 -16.4812 -16.4756 -16.4756 -11.4718 -11.4718 -11.4654 -11.4654 -11.4105 -11.4105 -11.4084 -11.4084 -10.3006 -10.3006 -10.2979 -10.2979 -10.2915 -10.2915 -10.2903 -10.2903 -5.3971 -5.3971 -5.3409 -5.3409 -5.2395 -5.2395 -5.2285 -5.2285 -5.1571 -5.1571 -5.1067 -5.1067 -5.0760 -5.0760 -5.0242 -5.0242 -3.8109 -3.8109 -3.7693 -3.7693 -3.6807 -3.6807 -3.6343 -3.6343 -3.4063 -3.4063 -3.3161 -3.3161 -3.2680 -3.2680 -3.2030 -3.2030 -3.0177 -3.0177 -2.9900 -2.9900 -2.9542 -2.9542 -2.9435 -2.9435 -2.6790 -2.6790 -2.6771 -2.6771 -2.5427 -2.5427 -2.5353 -2.5353 -1.3062 -1.3062 -1.2909 -1.2909 -1.2013 -1.2013 -1.1883 -1.1883 -0.8861 -0.8861 -0.8336 -0.8336 -0.6292 -0.6292 -0.5668 -0.5668 0.5808 0.5808 0.6373 0.6373 0.6684 0.6684 0.7211 0.7211 0.8411 0.8411 0.8752 0.8752 1.0393 1.0393 1.0820 1.0820 1.1651 1.1651 1.2400 1.2400 1.2541 1.2541 1.2755 1.2755 6.0876 6.0876 6.0964 6.0964 6.1600 6.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.9159 0.9159 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3931-1.6116 ( 11477 PWs) bands (ev): -18.8298 -18.8298 -18.8245 -18.8245 -18.8106 -18.8106 -18.8060 -18.8060 -17.1693 -17.1693 -17.1625 -17.1625 -17.1528 -17.1528 -17.1506 -17.1506 -16.4949 -16.4949 -16.4913 -16.4913 -16.4795 -16.4795 -16.4749 -16.4749 -11.4676 -11.4676 -11.4629 -11.4629 -11.4170 -11.4170 -11.4156 -11.4156 -10.2984 -10.2984 -10.2968 -10.2968 -10.2941 -10.2941 -10.2902 -10.2902 -5.3489 -5.3489 -5.3100 -5.3100 -5.2144 -5.2144 -5.1852 -5.1852 -5.1248 -5.1248 -5.0801 -5.0801 -5.0195 -5.0195 -5.0070 -5.0070 -3.8039 -3.8039 -3.7760 -3.7760 -3.6845 -3.6845 -3.6667 -3.6667 -3.3942 -3.3942 -3.3178 -3.3178 -3.2667 -3.2667 -3.2004 -3.2004 -3.0313 -3.0313 -3.0241 -3.0241 -2.9456 -2.9456 -2.9381 -2.9381 -2.6903 -2.6903 -2.6340 -2.6340 -2.5588 -2.5588 -2.5383 -2.5383 -1.6100 -1.6100 -1.5616 -1.5616 -1.4289 -1.4289 -1.4121 -1.4121 -0.9180 -0.9180 -0.8593 -0.8593 -0.6384 -0.6384 -0.5652 -0.5652 0.7249 0.7249 0.7767 0.7767 0.8515 0.8515 0.9168 0.9168 0.9895 0.9895 1.0224 1.0224 1.0864 1.0864 1.1226 1.1226 1.1784 1.1784 1.2220 1.2220 1.2774 1.2774 1.3117 1.3117 6.0858 6.0859 6.0988 6.0988 6.1950 6.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9841 0.9841 0.3385 0.3385 0.0024 0.0024 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3931-1.1489 ( 11500 PWs) bands (ev): -18.8262 -18.8262 -18.8231 -18.8231 -18.8110 -18.8110 -18.8079 -18.8079 -17.1661 -17.1661 -17.1631 -17.1631 -17.1564 -17.1564 -17.1497 -17.1497 -16.4974 -16.4974 -16.4968 -16.4968 -16.4774 -16.4774 -16.4751 -16.4751 -11.4634 -11.4634 -11.4630 -11.4630 -11.4214 -11.4214 -11.4208 -11.4208 -10.3022 -10.3022 -10.3006 -10.3006 -10.2895 -10.2895 -10.2870 -10.2870 -5.2969 -5.2969 -5.2803 -5.2803 -5.2438 -5.2438 -5.2245 -5.2245 -5.0834 -5.0834 -5.0310 -5.0310 -4.9766 -4.9766 -4.9131 -4.9131 -3.7869 -3.7869 -3.7622 -3.7622 -3.7144 -3.7144 -3.7098 -3.7098 -3.3636 -3.3636 -3.3294 -3.3294 -3.2600 -3.2600 -3.2169 -3.2169 -3.0478 -3.0478 -3.0406 -3.0406 -2.9348 -2.9348 -2.9197 -2.9197 -2.6645 -2.6645 -2.6438 -2.6438 -2.5869 -2.5869 -2.5621 -2.5621 -1.7640 -1.7640 -1.7416 -1.7416 -1.6071 -1.6071 -1.6020 -1.6020 -0.9281 -0.9281 -0.8707 -0.8707 -0.6323 -0.6323 -0.5743 -0.5743 0.7460 0.7460 0.7742 0.7742 0.9968 0.9968 1.0129 1.0129 1.0879 1.0879 1.1270 1.1270 1.1548 1.1548 1.1866 1.1866 1.2573 1.2573 1.2750 1.2750 1.3045 1.3045 1.3554 1.3554 6.0953 6.0953 6.1215 6.1215 6.1800 6.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0014 0.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.8574-0.9148 ( 11514 PWs) bands (ev): -18.8063 -18.8063 -18.8036 -18.8036 -18.7925 -18.7925 -18.7902 -18.7902 -17.1475 -17.1475 -17.1463 -17.1463 -17.1388 -17.1388 -17.1313 -17.1313 -16.4808 -16.4808 -16.4783 -16.4783 -16.4710 -16.4710 -16.4681 -16.4681 -11.4177 -11.4177 -11.4175 -11.4175 -11.3970 -11.3970 -11.3969 -11.3969 -10.2959 -10.2959 -10.2939 -10.2939 -10.2845 -10.2845 -10.2833 -10.2833 -5.4151 -5.4151 -5.4070 -5.4070 -5.3831 -5.3831 -5.3707 -5.3707 -5.1025 -5.1025 -5.0632 -5.0632 -4.9730 -4.9730 -4.9151 -4.9151 -3.9470 -3.9470 -3.9150 -3.9150 -3.8957 -3.8957 -3.8849 -3.8849 -3.4198 -3.4198 -3.3865 -3.3865 -3.2402 -3.2402 -3.1916 -3.1916 -3.0618 -3.0618 -3.0532 -3.0532 -2.9927 -2.9927 -2.9642 -2.9642 -2.6178 -2.6178 -2.6027 -2.6027 -2.5652 -2.5652 -2.5242 -2.5242 -1.6805 -1.6805 -1.6739 -1.6739 -1.6279 -1.6279 -1.6142 -1.6142 -1.1365 -1.1365 -1.0948 -1.0948 -0.7508 -0.7508 -0.7046 -0.7046 0.7140 0.7140 0.7363 0.7363 0.9950 0.9950 1.0334 1.0334 1.1677 1.1677 1.1859 1.1859 1.1976 1.1976 1.2082 1.2082 1.2173 1.2173 1.2326 1.2326 1.3007 1.3007 1.3503 1.3503 5.9790 5.9790 6.0189 6.0189 6.1387 6.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.8574-0.4521 ( 11502 PWs) bands (ev): -18.8085 -18.8085 -18.8053 -18.8053 -18.7920 -18.7920 -18.7897 -18.7897 -17.1480 -17.1480 -17.1465 -17.1465 -17.1384 -17.1384 -17.1315 -17.1315 -16.4788 -16.4788 -16.4756 -16.4756 -16.4690 -16.4690 -16.4674 -16.4674 -11.4180 -11.4180 -11.4175 -11.4175 -11.3934 -11.3934 -11.3931 -11.3931 -10.2967 -10.2967 -10.2959 -10.2959 -10.2833 -10.2833 -10.2825 -10.2825 -5.4158 -5.4158 -5.4036 -5.4036 -5.3749 -5.3749 -5.3598 -5.3598 -5.1747 -5.1747 -5.1399 -5.1399 -5.0419 -5.0419 -4.9838 -4.9838 -3.9417 -3.9417 -3.9041 -3.9041 -3.8958 -3.8958 -3.8662 -3.8662 -3.4080 -3.4080 -3.3947 -3.3947 -3.2426 -3.2426 -3.1982 -3.1982 -3.0685 -3.0685 -3.0239 -3.0239 -3.0013 -3.0013 -2.9665 -2.9665 -2.6227 -2.6227 -2.6133 -2.6133 -2.5579 -2.5579 -2.5304 -2.5304 -1.4806 -1.4806 -1.4611 -1.4611 -1.4076 -1.4076 -1.3983 -1.3983 -1.1222 -1.1222 -1.0927 -1.0927 -0.7421 -0.7421 -0.7066 -0.7066 0.7206 0.7206 0.7388 0.7388 0.8973 0.8973 0.9141 0.9141 0.9394 0.9394 0.9478 0.9478 1.0680 1.0680 1.0858 1.0858 1.2327 1.2327 1.2606 1.2606 1.2972 1.2972 1.3314 1.3314 5.9888 5.9888 6.0198 6.0198 6.1443 6.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6813 0.6813 0.3835 0.3835 0.0884 0.0884 0.0496 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8574 0.0106 ( 11494 PWs) bands (ev): -18.8076 -18.8076 -18.8045 -18.8045 -18.7942 -18.7942 -18.7920 -18.7920 -17.1478 -17.1478 -17.1448 -17.1448 -17.1384 -17.1384 -17.1340 -17.1340 -16.4757 -16.4757 -16.4724 -16.4724 -16.4690 -16.4690 -16.4670 -16.4670 -11.4169 -11.4169 -11.4158 -11.4158 -11.3915 -11.3915 -11.3910 -11.3910 -10.2963 -10.2963 -10.2959 -10.2959 -10.2837 -10.2837 -10.2833 -10.2833 -5.4184 -5.4184 -5.4079 -5.4079 -5.3540 -5.3540 -5.3348 -5.3348 -5.2125 -5.2125 -5.2025 -5.2025 -5.1184 -5.1184 -5.0774 -5.0774 -3.9417 -3.9417 -3.9120 -3.9120 -3.8727 -3.8727 -3.8385 -3.8385 -3.4035 -3.4035 -3.3864 -3.3864 -3.2349 -3.2349 -3.2145 -3.2145 -3.0689 -3.0689 -3.0126 -3.0126 -2.9952 -2.9952 -2.9729 -2.9729 -2.6248 -2.6248 -2.6180 -2.6180 -2.5741 -2.5741 -2.5563 -2.5563 -1.3146 -1.3146 -1.2722 -1.2722 -1.1971 -1.1971 -1.1816 -1.1816 -1.0327 -1.0327 -1.0181 -1.0181 -0.7175 -0.7175 -0.6953 -0.6953 0.6199 0.6199 0.6566 0.6566 0.6819 0.6819 0.6974 0.6974 0.7549 0.7549 0.7742 0.7742 1.0796 1.0796 1.1146 1.1146 1.2163 1.2163 1.2608 1.2608 1.2668 1.2668 1.2934 1.2934 6.0029 6.0029 6.0118 6.0118 6.1551 6.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 0.0000 0.0000 k = 0.3333 1.8574-1.8403 ( 11508 PWs) bands (ev): -18.8035 -18.8035 -18.8014 -18.8014 -18.7966 -18.7966 -18.7954 -18.7954 -17.1473 -17.1473 -17.1432 -17.1432 -17.1381 -17.1381 -17.1364 -17.1364 -16.4757 -16.4757 -16.4729 -16.4729 -16.4717 -16.4717 -16.4670 -16.4670 -11.4161 -11.4161 -11.4149 -11.4149 -11.3940 -11.3940 -11.3934 -11.3934 -10.2953 -10.2953 -10.2935 -10.2935 -10.2853 -10.2853 -10.2847 -10.2847 -5.4359 -5.4359 -5.4036 -5.4036 -5.3598 -5.3598 -5.3264 -5.3264 -5.1750 -5.1750 -5.1452 -5.1452 -5.0945 -5.0945 -5.0803 -5.0803 -3.9504 -3.9504 -3.9140 -3.9140 -3.8713 -3.8713 -3.8426 -3.8426 -3.4176 -3.4176 -3.3773 -3.3773 -3.2403 -3.2403 -3.2076 -3.2076 -3.0648 -3.0648 -3.0282 -3.0282 -2.9858 -2.9858 -2.9739 -2.9739 -2.6232 -2.6232 -2.5930 -2.5930 -2.5733 -2.5733 -2.5654 -2.5654 -1.3882 -1.3882 -1.3719 -1.3719 -1.2887 -1.2887 -1.2825 -1.2825 -1.0846 -1.0846 -1.0574 -1.0574 -0.7328 -0.7328 -0.6975 -0.6975 0.6961 0.6961 0.7217 0.7217 0.7608 0.7608 0.7870 0.7870 0.8253 0.8253 0.8518 0.8518 1.0813 1.0813 1.0958 1.0958 1.2435 1.2435 1.2523 1.2523 1.2811 1.2811 1.2926 1.2926 5.9925 5.9925 6.0094 6.0094 6.1575 6.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9977 0.9977 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8574-1.3776 ( 11521 PWs) bands (ev): -18.8028 -18.8028 -18.8010 -18.8010 -18.7958 -18.7958 -18.7938 -18.7938 -17.1471 -17.1471 -17.1443 -17.1443 -17.1393 -17.1393 -17.1336 -17.1336 -16.4791 -16.4791 -16.4771 -16.4771 -16.4719 -16.4719 -16.4678 -16.4678 -11.4166 -11.4166 -11.4157 -11.4157 -11.3976 -11.3976 -11.3972 -11.3972 -10.2948 -10.2948 -10.2920 -10.2920 -10.2862 -10.2862 -10.2848 -10.2848 -5.4313 -5.4313 -5.4082 -5.4082 -5.3762 -5.3762 -5.3476 -5.3476 -5.0986 -5.0986 -5.0656 -5.0656 -5.0230 -5.0230 -4.9635 -4.9635 -3.9515 -3.9515 -3.9177 -3.9177 -3.8830 -3.8830 -3.8732 -3.8732 -3.4234 -3.4234 -3.3817 -3.3817 -3.2455 -3.2455 -3.1914 -3.1914 -3.0617 -3.0617 -3.0467 -3.0467 -2.9890 -2.9890 -2.9677 -2.9677 -2.6176 -2.6176 -2.5953 -2.5953 -2.5632 -2.5632 -2.5394 -2.5394 -1.6449 -1.6449 -1.6185 -1.6185 -1.5533 -1.5533 -1.5345 -1.5345 -1.1317 -1.1317 -1.0942 -1.0942 -0.7503 -0.7503 -0.7005 -0.7005 0.7094 0.7094 0.7395 0.7395 0.9803 0.9803 1.0381 1.0381 1.0587 1.0587 1.0717 1.0717 1.1543 1.1543 1.1788 1.1788 1.2583 1.2583 1.2616 1.2616 1.2830 1.2830 1.3201 1.3201 5.9789 5.9789 6.0141 6.0141 6.1412 6.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.9077 ev ! total energy = -423.51798599 Ry Harris-Foulkes estimate = -423.51798600 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.34614307 Ry hartree contribution = 138.40662814 Ry xc contribution = -124.71951241 Ry ewald contribution = -241.85769000 Ry smearing contrib. (-TS) = -0.00126865 Ry convergence has been achieved in 13 iterations Writing output data file CN2.save init_run : 33.56s CPU 19.37s WALL ( 1 calls) electrons : 837.11s CPU 526.94s WALL ( 1 calls) Called by init_run: wfcinit : 32.11s CPU 18.39s WALL ( 1 calls) potinit : 0.28s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 671.03s CPU 441.31s WALL ( 13 calls) sum_band : 163.42s CPU 84.15s WALL ( 13 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.46s CPU 0.23s WALL ( 14 calls) newd : 1.47s CPU 0.84s WALL ( 14 calls) mix_rho : 0.40s CPU 0.21s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.36s CPU 1.29s WALL ( 1242 calls) cegterg : 652.57s CPU 431.63s WALL ( 598 calls) Called by sum_band: sum_band:bec : 5.36s CPU 2.73s WALL ( 598 calls) addusdens : 0.94s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 500.33s CPU 292.26s WALL ( 2842 calls) s_psi : 29.13s CPU 21.52s WALL ( 2842 calls) g_psi : 0.68s CPU 0.49s WALL ( 2198 calls) cdiaghg : 79.78s CPU 77.04s WALL ( 2796 calls) cegterg:over : 17.32s CPU 17.45s WALL ( 2198 calls) cegterg:upda : 21.17s CPU 16.60s WALL ( 2198 calls) cegterg:last : 5.43s CPU 5.47s WALL ( 598 calls) cdiaghg:chol : 4.80s CPU 4.64s WALL ( 2796 calls) cdiaghg:inve : 3.53s CPU 3.48s WALL ( 2796 calls) cdiaghg:para : 6.27s CPU 6.29s WALL ( 5592 calls) Called by h_psi: h_psi:vloc : 430.60s CPU 244.06s WALL ( 2842 calls) h_psi:vnl : 67.41s CPU 46.83s WALL ( 2842 calls) add_vuspsi : 31.53s CPU 21.83s WALL ( 2842 calls) General routines calbec : 58.04s CPU 36.30s WALL ( 3440 calls) fft : 1.14s CPU 0.59s WALL ( 418 calls) ffts : 0.12s CPU 0.07s WALL ( 108 calls) fftw : 525.53s CPU 289.49s WALL ( 992852 calls) interpolate : 0.38s CPU 0.21s WALL ( 108 calls) Parallel routines fft_scatter : 168.26s CPU 102.78s WALL ( 993378 calls) PWSCF : 14m42.41s CPU 9m24.08s WALL This run was terminated on: 0:39:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=