Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:24:39 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 5 2286 1099 159 Max 35 22 6 2293 1122 172 Sum 2473 1531 427 164791 80033 12071 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 1674.9983 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 7.351034 celldm(2)= 1.777121 celldm(3)= 2.372751 celldm(4)= 0.000000 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 1.777121 0.000000 ) a(3) = ( 0.000000 0.000000 2.372751 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.562708 -0.000000 ) b(3) = ( 0.000000 0.000000 0.421452 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mo 14.00 95.94000 Mo( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1404839), wk = 0.0238095 k( 3) = ( 0.0000000 0.1406770 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1406770 0.1404839), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2813540 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2813540 0.1404839), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1404839), wk = 0.0476190 k( 9) = ( 0.1428571 0.1406770 -0.0000000), wk = 0.0238095 k( 10) = ( 0.1428571 0.1406770 0.1404839), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2813540 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2813540 0.1404839), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1404839), wk = 0.0476190 k( 15) = ( 0.2857143 0.1406770 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 0.1406770 0.1404839), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2813540 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2813540 0.1404839), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1404839), wk = 0.0476190 k( 21) = ( 0.4285714 0.1406770 -0.0000000), wk = 0.0238095 k( 22) = ( 0.4285714 0.1406770 0.1404839), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2813540 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2813540 0.1404839), wk = 0.0476190 k( 25) = ( -0.1428571 0.1406770 0.0000000), wk = 0.0238095 k( 26) = ( -0.1428571 0.1406770 -0.1404839), wk = 0.0476190 k( 27) = ( -0.2857143 0.1406770 0.0000000), wk = 0.0238095 k( 28) = ( -0.2857143 0.1406770 -0.1404839), wk = 0.0476190 k( 29) = ( -0.4285714 0.1406770 0.0000000), wk = 0.0238095 k( 30) = ( -0.4285714 0.1406770 -0.1404839), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0238095 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0238095 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 k( 25) = ( -0.1428571 0.2500000 0.0000000), wk = 0.0238095 k( 26) = ( -0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( -0.2857143 0.2500000 -0.0000000), wk = 0.0238095 k( 28) = ( -0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 29) = ( -0.4285714 0.2500000 0.0000000), wk = 0.0238095 k( 30) = ( -0.4285714 0.2500000 -0.3333333), wk = 0.0476190 Dense grid: 164791 G-vectors FFT dimensions: ( 45, 75, 100) Smooth grid: 80033 G-vectors FFT dimensions: ( 36, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 290, 116) NL pseudopotentials 0.65 Mb ( 145, 296) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2288) G-vector shells 0.01 Mb ( 1161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 290, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.05 Mb ( 296, 2, 116) Arrays for rho mixing 0.82 Mb ( 6750, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99813, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 31.6 secs total energy = -613.87310176 Ry Harris-Foulkes estimate = -616.39321118 Ry estimated scf accuracy < 3.20098141 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 64.3 secs total energy = -611.36243665 Ry Harris-Foulkes estimate = -620.79864013 Ry estimated scf accuracy < 36.44402233 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 92.6 secs total energy = -615.58929736 Ry Harris-Foulkes estimate = -616.34013565 Ry estimated scf accuracy < 2.27624654 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 108.8 secs total energy = -615.78401298 Ry Harris-Foulkes estimate = -615.85637845 Ry estimated scf accuracy < 0.25979508 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.4 total cpu time spent up to now is 136.2 secs total energy = -615.85636453 Ry Harris-Foulkes estimate = -615.89943431 Ry estimated scf accuracy < 0.17035735 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.5 secs total energy = -615.86582444 Ry Harris-Foulkes estimate = -615.87740916 Ry estimated scf accuracy < 0.04041176 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 2.2 total cpu time spent up to now is 172.2 secs total energy = -615.86893636 Ry Harris-Foulkes estimate = -615.87163606 Ry estimated scf accuracy < 0.00738719 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-06, avg # of iterations = 3.6 total cpu time spent up to now is 200.5 secs total energy = -615.87045490 Ry Harris-Foulkes estimate = -615.87229483 Ry estimated scf accuracy < 0.00634666 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 1.8 total cpu time spent up to now is 217.7 secs total energy = -615.87085010 Ry Harris-Foulkes estimate = -615.87106350 Ry estimated scf accuracy < 0.00096948 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.3 total cpu time spent up to now is 239.6 secs total energy = -615.87100725 Ry Harris-Foulkes estimate = -615.87127470 Ry estimated scf accuracy < 0.00146035 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.3 total cpu time spent up to now is 257.5 secs total energy = -615.87112915 Ry Harris-Foulkes estimate = -615.87113600 Ry estimated scf accuracy < 0.00001856 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 4.2 total cpu time spent up to now is 285.2 secs total energy = -615.87114412 Ry Harris-Foulkes estimate = -615.87114712 Ry estimated scf accuracy < 0.00001502 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 301.3 secs total energy = -615.87114432 Ry Harris-Foulkes estimate = -615.87114538 Ry estimated scf accuracy < 0.00000645 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 320.6 secs total energy = -615.87114448 Ry Harris-Foulkes estimate = -615.87114496 Ry estimated scf accuracy < 0.00000207 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 2.6 total cpu time spent up to now is 338.5 secs total energy = -615.87114458 Ry Harris-Foulkes estimate = -615.87114481 Ry estimated scf accuracy < 0.00000083 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 361.6 secs total energy = -615.87114474 Ry Harris-Foulkes estimate = -615.87114475 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 3.5 total cpu time spent up to now is 388.9 secs total energy = -615.87114475 Ry Harris-Foulkes estimate = -615.87114476 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 1.1 total cpu time spent up to now is 404.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10007 PWs) bands (ev): -59.5017 -59.5017 -59.5013 -59.5013 -35.6664 -35.6664 -35.6662 -35.6662 -33.4209 -33.4209 -33.4207 -33.4207 -33.0728 -33.0728 -33.0726 -33.0726 -15.7875 -15.7875 -15.7809 -15.7809 -14.8665 -14.8665 -14.8329 -14.8329 -13.5448 -13.5448 -13.5251 -13.5251 -12.1713 -12.1713 -12.1562 -12.1562 -12.1388 -12.1388 -11.9985 -11.9985 -4.7355 -4.7355 -4.6025 -4.6025 -4.2181 -4.2181 -3.8784 -3.8784 -2.6782 -2.6782 -2.2491 -2.2491 -1.9435 -1.9435 -1.8260 -1.8260 -1.4327 -1.4327 -1.3710 -1.3710 -1.3562 -1.3562 -0.7033 -0.7033 -0.5080 -0.5080 -0.4819 -0.4819 -0.2521 -0.2521 -0.0518 -0.0518 0.1531 0.1531 0.1987 0.1987 0.3787 0.3787 0.4029 0.4029 0.6376 0.6376 0.7599 0.7599 0.9986 0.9986 1.0577 1.0577 1.1420 1.1420 1.5604 1.5604 1.5696 1.5696 2.0295 2.0295 2.4174 2.4174 2.5324 2.5324 3.4214 3.4214 3.6057 3.6057 4.0980 4.0980 4.3165 4.3165 5.0875 5.0875 5.1092 5.1092 6.1990 6.1990 6.3750 6.3750 7.6430 7.6430 7.7035 7.7035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1405 ( 10001 PWs) bands (ev): -59.5016 -59.5016 -59.5014 -59.5014 -35.6664 -35.6664 -35.6662 -35.6662 -33.4209 -33.4209 -33.4207 -33.4207 -33.0728 -33.0728 -33.0726 -33.0726 -15.7858 -15.7858 -15.7825 -15.7825 -14.8589 -14.8573 -14.8421 -14.8405 -13.5413 -13.5394 -13.5315 -13.5295 -12.1780 -12.1765 -12.1763 -12.1751 -12.0875 -12.0857 -12.0253 -12.0242 -4.7173 -4.7080 -4.6494 -4.6413 -4.1289 -4.1220 -3.9594 -3.9539 -2.5816 -2.5761 -2.3621 -2.3580 -1.9548 -1.9478 -1.9320 -1.9213 -1.3695 -1.3669 -1.3617 -1.3601 -1.1867 -1.1781 -0.8569 -0.8492 -0.4921 -0.4886 -0.4737 -0.4732 -0.1773 -0.1767 -0.0484 -0.0479 0.0897 0.0915 0.1222 0.1233 0.4239 0.4346 0.4377 0.4413 0.6420 0.6520 0.7191 0.7227 1.0322 1.0520 1.0586 1.0651 1.2068 1.2184 1.4309 1.4603 1.6552 1.6640 1.8712 1.8844 2.4366 2.4375 2.4931 2.4942 3.4512 3.4567 3.5471 3.5488 4.1480 4.1517 4.2563 4.2607 5.1047 5.1053 5.1143 5.1145 6.3361 6.3369 6.4170 6.4191 7.6698 7.6748 7.6957 7.7021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1407-0.0000 ( 10013 PWs) bands (ev): -59.5017 -59.5017 -59.5014 -59.5014 -35.6664 -35.6664 -35.6662 -35.6662 -33.4209 -33.4209 -33.4207 -33.4207 -33.0728 -33.0728 -33.0726 -33.0726 -15.7858 -15.7858 -15.7812 -15.7811 -14.8398 -14.8398 -14.8150 -14.8150 -13.5780 -13.5780 -13.5662 -13.5662 -12.1675 -12.1675 -12.1554 -12.1554 -12.1188 -12.1188 -12.0197 -12.0197 -4.7164 -4.7164 -4.6226 -4.6226 -4.1188 -4.1188 -3.8739 -3.8739 -2.5510 -2.5510 -2.2363 -2.2363 -1.9437 -1.9437 -1.8471 -1.8471 -1.3738 -1.3737 -1.3670 -1.3669 -1.3273 -1.3273 -0.8288 -0.8288 -0.5114 -0.5114 -0.4895 -0.4895 -0.1710 -0.1710 -0.0626 -0.0626 0.1141 0.1141 0.1675 0.1675 0.4238 0.4238 0.4316 0.4316 0.6577 0.6577 0.7419 0.7419 0.8599 0.8599 1.0461 1.0461 1.1031 1.1031 1.3164 1.3164 1.6123 1.6123 1.9563 1.9563 2.4264 2.4264 2.5123 2.5123 3.4170 3.4170 3.5629 3.5629 4.1182 4.1182 4.2658 4.2658 5.0729 5.0730 5.0844 5.0844 6.2497 6.2497 6.3555 6.3556 7.8395 7.8395 7.9002 7.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1407 0.1405 ( 9989 PWs) bands (ev): -59.5016 -59.5016 -59.5013 -59.5013 -35.6664 -35.6663 -35.6661 -35.6661 -33.4209 -33.4209 -33.4207 -33.4207 -33.0728 -33.0728 -33.0726 -33.0726 -15.7846 -15.7846 -15.7823 -15.7822 -14.8342 -14.8330 -14.8218 -14.8205 -13.5760 -13.5744 -13.5698 -13.5685 -12.1776 -12.1760 -12.1746 -12.1733 -12.0782 -12.0757 -12.0341 -12.0335 -4.7095 -4.7038 -4.6616 -4.6561 -4.0444 -4.0405 -3.9221 -3.9184 -2.4691 -2.4652 -2.3038 -2.3015 -1.9528 -1.9466 -1.9257 -1.9181 -1.3687 -1.3666 -1.3629 -1.3623 -1.1810 -1.1751 -0.9448 -0.9361 -0.4987 -0.4907 -0.4787 -0.4700 -0.1297 -0.1276 -0.0630 -0.0617 0.0940 0.0950 0.1225 0.1237 0.4023 0.4109 0.4145 0.4296 0.6372 0.6435 0.7015 0.7046 0.9550 0.9911 1.0530 1.0578 1.1124 1.1137 1.2111 1.2267 1.7123 1.7184 1.8930 1.8988 2.4448 2.4453 2.4870 2.4875 3.4108 3.4151 3.4926 3.4934 4.1389 4.1413 4.2135 4.2165 5.0872 5.0915 5.0960 5.1006 6.3545 6.3552 6.4029 6.4048 7.8779 7.8795 7.9030 7.9074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2814 0.0000 ( 10038 PWs) bands (ev): -59.5017 -59.5017 -59.5015 -59.5015 -35.6664 -35.6664 -35.6662 -35.6662 -33.4210 -33.4210 -33.4208 -33.4208 -33.0728 -33.0728 -33.0726 -33.0726 -15.7827 -15.7827 -15.7827 -15.7827 -14.8039 -14.8039 -14.8038 -14.8038 -13.6103 -13.6103 -13.6103 -13.6103 -12.1592 -12.1592 -12.1592 -12.1592 -12.0700 -12.0700 -12.0699 -12.0699 -4.6700 -4.6700 -4.6699 -4.6699 -3.9463 -3.9463 -3.9462 -3.9462 -2.3028 -2.3028 -2.3028 -2.3028 -1.9162 -1.9162 -1.9161 -1.9161 -1.3668 -1.3668 -1.3668 -1.3668 -1.0971 -1.0971 -1.0970 -1.0970 -0.5101 -0.5101 -0.5101 -0.5101 -0.1059 -0.1059 -0.1059 -0.1059 0.1271 0.1271 0.1272 0.1272 0.4622 0.4622 0.4622 0.4622 0.7008 0.7008 0.7008 0.7008 0.8759 0.8759 0.8759 0.8759 1.0717 1.0717 1.0717 1.0717 1.7682 1.7682 1.7682 1.7682 2.4696 2.4696 2.4696 2.4696 3.4674 3.4674 3.4675 3.4675 4.1774 4.1774 4.1775 4.1775 5.0571 5.0571 5.0572 5.0572 6.3145 6.3145 6.3146 6.3146 8.0768 8.0768 8.0769 8.0769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2814 0.1405 ( 10032 PWs) bands (ev): -59.5017 -59.5017 -59.5015 -59.5015 -35.6664 -35.6664 -35.6662 -35.6662 -33.4210 -33.4210 -33.4208 -33.4208 -33.0728 -33.0728 -33.0726 -33.0726 -15.7827 -15.7827 -15.7826 -15.7826 -14.8039 -14.8039 -14.8036 -14.8036 -13.6104 -13.6104 -13.6098 -13.6098 -12.1755 -12.1755 -12.1718 -12.1718 -12.0574 -12.0574 -12.0540 -12.0540 -4.6899 -4.6899 -4.6828 -4.6828 -3.9278 -3.9278 -3.9183 -3.9183 -2.2817 -2.2817 -2.2803 -2.2803 -1.9320 -1.9319 -1.9297 -1.9296 -1.3669 -1.3668 -1.3650 -1.3649 -1.1260 -1.1260 -1.1162 -1.1162 -0.4991 -0.4991 -0.4744 -0.4743 -0.0771 -0.0771 -0.0743 -0.0743 0.1145 0.1146 0.1150 0.1151 0.3843 0.3843 0.3952 0.3953 0.6380 0.6380 0.6518 0.6518 0.9223 0.9223 0.9285 0.9285 1.0729 1.0729 1.0862 1.0862 1.8326 1.8327 1.8350 1.8350 2.4705 2.4705 2.4717 2.4717 3.4011 3.4011 3.4045 3.4046 4.1471 4.1472 4.1584 4.1584 5.0709 5.0709 5.0816 5.0816 6.3805 6.3806 6.3816 6.3817 8.1020 8.1021 8.1042 8.1043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 10013 PWs) bands (ev): -59.5014 -59.5014 -59.5011 -59.5011 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6271 -15.6239 -15.6207 -15.6168 -14.8647 -14.8526 -14.8346 -14.8236 -13.5426 -13.5347 -13.5247 -13.5170 -12.1590 -12.1586 -12.1446 -12.1439 -12.1176 -12.1175 -11.9899 -11.9899 -4.7209 -4.7197 -4.6009 -4.6000 -4.2422 -4.2276 -3.9715 -3.9508 -2.7329 -2.7257 -2.4359 -2.4267 -2.1742 -2.1698 -1.9242 -1.9136 -1.9071 -1.8992 -1.8377 -1.8307 -1.2298 -1.1737 -1.1696 -1.1426 -1.1240 -1.0898 -0.5320 -0.5258 -0.1531 -0.1275 0.1577 0.1641 0.2356 0.2807 0.3581 0.3663 0.3814 0.3960 0.4368 0.4476 0.7486 0.7690 0.8388 0.8487 0.9121 0.9504 0.9723 1.0008 1.1171 1.1394 1.5229 1.5273 1.5959 1.6103 2.0083 2.0131 2.3915 2.3922 2.4839 2.4849 3.4387 3.4396 3.6317 3.6341 4.2474 4.2541 4.4244 4.4343 4.8983 4.9453 5.0948 5.1451 6.4828 6.5000 6.6489 6.6732 7.6494 7.6541 7.9311 7.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1405 ( 9999 PWs) bands (ev): -59.5013 -59.5013 -59.5010 -59.5010 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6254 -15.6222 -15.6220 -15.6185 -14.8572 -14.8453 -14.8422 -14.8308 -13.5386 -13.5305 -13.5296 -13.5217 -12.1628 -12.1618 -12.1614 -12.1598 -12.0735 -12.0717 -12.0154 -12.0143 -4.7048 -4.6963 -4.6435 -4.6362 -4.1657 -4.1483 -4.0310 -4.0112 -2.6508 -2.6451 -2.4959 -2.4930 -2.1586 -2.1473 -2.0620 -2.0435 -1.8579 -1.8491 -1.8396 -1.8323 -1.2089 -1.1788 -1.1473 -1.1263 -0.9673 -0.9573 -0.6753 -0.6659 -0.0583 -0.0368 0.1170 0.1314 0.2166 0.2290 0.2768 0.2892 0.4388 0.4457 0.4639 0.4710 0.7527 0.7663 0.8091 0.8132 0.9477 0.9732 0.9759 1.0016 1.2105 1.2343 1.4236 1.4527 1.6737 1.6851 1.8567 1.8664 2.4114 2.4126 2.4555 2.4575 3.4789 3.4842 3.5772 3.5800 4.2846 4.2891 4.3716 4.3805 4.9613 5.0090 5.0570 5.1064 6.6307 6.6510 6.7118 6.7369 7.7155 7.7231 7.8623 7.8694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1407-0.0000 ( 10001 PWs) bands (ev): -59.5013 -59.5013 -59.5010 -59.5010 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6254 -15.6218 -15.6209 -15.6168 -14.8389 -14.8271 -14.8166 -14.8057 -13.5752 -13.5674 -13.5645 -13.5567 -12.1557 -12.1552 -12.1443 -12.1436 -12.0994 -12.0993 -12.0091 -12.0091 -4.7046 -4.7034 -4.6199 -4.6189 -4.1573 -4.1413 -3.9630 -3.9424 -2.6372 -2.6279 -2.4027 -2.3965 -2.1439 -2.1426 -1.9200 -1.9197 -1.8950 -1.8938 -1.8458 -1.8389 -1.2308 -1.1760 -1.1644 -1.1232 -1.0693 -1.0581 -0.6432 -0.6365 -0.0881 -0.0594 0.0825 0.1066 0.2386 0.2557 0.3569 0.3588 0.4353 0.4425 0.4772 0.4777 0.7696 0.7819 0.8033 0.8037 0.8768 0.9041 0.9170 0.9172 1.0299 1.0319 1.3317 1.3336 1.6335 1.6440 1.9423 1.9455 2.3959 2.3978 2.4651 2.4665 3.4302 3.4319 3.5802 3.5818 4.2739 4.2779 4.3939 4.4012 4.9148 4.9624 5.0383 5.0879 6.5370 6.5560 6.6456 6.6698 7.8676 7.8699 8.0845 8.0866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1407 0.1405 ( 10003 PWs) bands (ev): -59.5013 -59.5013 -59.5011 -59.5011 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6243 -15.6220 -15.6205 -15.6180 -14.8333 -14.8221 -14.8217 -14.8110 -13.5727 -13.5672 -13.5648 -13.5593 -12.1626 -12.1615 -12.1597 -12.1583 -12.0649 -12.0625 -12.0237 -12.0229 -4.6988 -4.6933 -4.6554 -4.6504 -4.0945 -4.0765 -3.9973 -3.9769 -2.5692 -2.5625 -2.4442 -2.4432 -2.1246 -2.1129 -2.0366 -2.0202 -1.8537 -1.8473 -1.8405 -1.8343 -1.2178 -1.1925 -1.1564 -1.1352 -0.9590 -0.9488 -0.7526 -0.7429 -0.0148 0.0088 0.0717 0.0971 0.2420 0.2513 0.2857 0.2964 0.4200 0.4293 0.4423 0.4626 0.7630 0.7643 0.8037 0.8133 0.9084 0.9227 0.9481 0.9644 1.0684 1.0883 1.2334 1.2575 1.7157 1.7218 1.8638 1.8708 2.4234 2.4270 2.4526 2.4547 3.4336 3.4449 3.5154 3.5250 4.2855 4.2883 4.3464 4.3535 4.9635 5.0122 5.0259 5.0739 6.6518 6.6733 6.7132 6.7385 7.9287 7.9325 8.0469 8.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2814 0.0000 ( 10000 PWs) bands (ev): -59.5013 -59.5013 -59.5011 -59.5011 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6225 -15.6224 -15.6183 -15.6182 -14.8047 -14.8046 -14.7935 -14.7935 -13.6071 -13.6071 -13.5993 -13.5993 -12.1483 -12.1483 -12.1477 -12.1476 -12.0548 -12.0548 -12.0548 -12.0547 -4.6636 -4.6635 -4.6625 -4.6624 -4.0155 -4.0155 -3.9967 -3.9966 -2.4562 -2.4562 -2.4494 -2.4493 -2.0077 -2.0077 -1.9975 -1.9974 -1.8708 -1.8707 -1.8639 -1.8638 -1.2199 -1.2198 -1.1552 -1.1552 -0.8744 -0.8743 -0.8667 -0.8667 -0.0250 -0.0250 0.0132 0.0132 0.3033 0.3033 0.3065 0.3065 0.4985 0.4985 0.5037 0.5038 0.7620 0.7620 0.7622 0.7622 0.8279 0.8280 0.8367 0.8368 1.0660 1.0660 1.0700 1.0700 1.7731 1.7732 1.7752 1.7753 2.4310 2.4310 2.4328 2.4328 3.4768 3.4768 3.4785 3.4786 4.3324 4.3325 4.3340 4.3341 4.9540 4.9541 5.0025 5.0026 6.6113 6.6114 6.6334 6.6335 8.1701 8.1702 8.1714 8.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2814 0.1405 ( 10010 PWs) bands (ev): -59.5013 -59.5013 -59.5011 -59.5011 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6224 -15.6224 -15.6183 -15.6182 -14.8046 -14.8045 -14.7934 -14.7933 -13.6069 -13.6069 -13.5991 -13.5991 -12.1607 -12.1607 -12.1575 -12.1575 -12.0453 -12.0453 -12.0424 -12.0423 -4.6819 -4.6819 -4.6752 -4.6751 -3.9962 -3.9961 -3.9748 -3.9747 -2.4395 -2.4394 -2.4335 -2.4335 -2.0307 -2.0306 -2.0185 -2.0185 -1.8488 -1.8487 -1.8358 -1.8358 -1.2249 -1.2248 -1.1615 -1.1615 -0.9098 -0.9098 -0.8868 -0.8868 0.0319 0.0319 0.0658 0.0658 0.2864 0.2865 0.2952 0.2952 0.3943 0.3943 0.4146 0.4146 0.7453 0.7453 0.7763 0.7763 0.8846 0.8846 0.9057 0.9057 1.0273 1.0273 1.0466 1.0466 1.8084 1.8084 1.8133 1.8133 2.4465 2.4465 2.4508 2.4508 3.4206 3.4206 3.4349 3.4349 4.3024 4.3025 4.3095 4.3095 4.9774 4.9775 5.0271 5.0272 6.6913 6.6914 6.7150 6.7151 8.1917 8.1918 8.1942 8.1943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 10010 PWs) bands (ev): -59.5006 -59.5006 -59.5004 -59.5004 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0893 -33.0891 -15.2424 -15.2343 -15.2337 -15.2279 -14.8527 -14.8331 -14.8215 -14.8048 -13.5304 -13.5175 -13.5173 -13.5049 -12.1302 -12.1295 -12.1182 -12.1172 -12.0654 -12.0653 -11.9741 -11.9741 -4.6855 -4.6838 -4.6007 -4.5998 -4.3175 -4.2906 -4.1931 -4.1635 -3.0869 -3.0738 -2.8655 -2.8489 -2.4815 -2.4798 -2.4579 -2.4546 -2.4398 -2.4334 -2.3077 -2.2664 -2.2153 -2.1690 -1.9848 -1.9843 -1.0002 -0.9938 -0.5227 -0.5201 -0.0015 0.0023 0.1903 0.2256 0.2668 0.2945 0.3722 0.3903 0.4467 0.4622 0.5906 0.5980 0.6685 0.6933 0.8257 0.8271 0.9129 0.9443 1.0478 1.0987 1.1991 1.2077 1.4499 1.4539 1.6887 1.7167 1.9650 1.9791 2.4182 2.4182 2.4498 2.4524 3.4822 3.4835 3.6600 3.6609 4.7155 4.7181 4.8389 4.8493 4.9960 5.0385 5.2458 5.2928 6.7921 6.7947 6.9496 6.9619 7.7077 7.7187 8.0724 8.0811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1405 ( 10004 PWs) bands (ev): -59.5006 -59.5006 -59.5004 -59.5004 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0893 -33.0890 -15.2401 -15.2358 -15.2326 -15.2294 -14.8479 -14.8381 -14.8174 -14.8090 -13.5273 -13.5209 -13.5143 -13.5081 -12.1300 -12.1288 -12.1256 -12.1241 -12.0393 -12.0378 -11.9950 -11.9939 -4.6764 -4.6703 -4.6330 -4.6282 -4.2779 -4.2497 -4.2166 -4.1872 -3.0311 -3.0167 -2.9218 -2.9059 -2.4861 -2.4806 -2.4742 -2.4696 -2.3529 -2.3418 -2.2977 -2.2633 -2.1971 -2.1593 -2.0766 -2.0685 -0.8872 -0.8807 -0.6523 -0.6455 0.0494 0.0650 0.1104 0.1476 0.2089 0.2493 0.2673 0.2919 0.5507 0.5736 0.6668 0.6816 0.7108 0.7257 0.7983 0.8008 0.9585 0.9657 1.0098 1.0486 1.2723 1.2942 1.4030 1.4260 1.7104 1.7260 1.8267 1.8345 2.4372 2.4382 2.4475 2.4500 3.5338 3.5379 3.6211 3.6243 4.7353 4.7426 4.7963 4.8076 5.0728 5.1172 5.1970 5.2434 6.9148 6.9223 6.9963 7.0093 7.7981 7.8088 7.9959 8.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1407-0.0000 ( 9995 PWs) bands (ev): -59.5006 -59.5006 -59.5003 -59.5003 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0893 -33.0891 -15.2387 -15.2328 -15.2323 -15.2279 -14.8295 -14.8148 -14.7998 -14.7873 -13.5620 -13.5542 -13.5490 -13.5415 -12.1282 -12.1274 -12.1188 -12.1179 -12.0522 -12.0522 -11.9877 -11.9877 -4.6765 -4.6747 -4.6165 -4.6154 -4.2690 -4.2409 -4.1783 -4.1483 -3.0287 -3.0137 -2.8455 -2.8288 -2.4777 -2.4770 -2.4606 -2.4579 -2.3819 -2.3751 -2.3134 -2.2772 -2.1743 -2.1361 -1.9606 -1.9565 -0.9268 -0.9207 -0.5920 -0.5885 -0.0283 -0.0251 0.1062 0.1515 0.3086 0.3177 0.4301 0.4371 0.4907 0.4909 0.5117 0.5299 0.6984 0.7049 0.7897 0.7973 0.9218 0.9413 1.0127 1.0519 1.0747 1.0750 1.3151 1.3176 1.7031 1.7241 1.9091 1.9190 2.4026 2.4035 2.4380 2.4404 3.4834 3.4845 3.6176 3.6184 4.7376 4.7413 4.8235 4.8327 5.0347 5.0775 5.1874 5.2330 6.8282 6.8342 6.9512 6.9631 7.9283 7.9365 8.1984 8.2056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1407 0.1405 ( 9998 PWs) bands (ev): -59.5006 -59.5006 -59.5003 -59.5003 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0892 -33.0890 -15.2372 -15.2342 -15.2312 -15.2289 -14.8259 -14.8184 -14.7967 -14.7904 -13.5601 -13.5561 -13.5472 -13.5432 -12.1293 -12.1284 -12.1254 -12.1239 -12.0330 -12.0312 -12.0015 -12.0004 -4.6747 -4.6702 -4.6442 -4.6403 -4.2373 -4.2081 -4.1895 -4.1588 -2.9819 -2.9654 -2.8792 -2.8617 -2.4900 -2.4841 -2.4703 -2.4643 -2.3365 -2.3185 -2.2921 -2.2592 -2.1471 -2.1203 -2.0303 -2.0206 -0.8680 -0.8603 -0.7027 -0.6949 0.0490 0.0554 0.1167 0.1463 0.2326 0.2516 0.3138 0.3287 0.5234 0.5446 0.5990 0.6124 0.7217 0.7299 0.7776 0.7809 0.9061 0.9132 0.9326 0.9623 1.1890 1.2114 1.2851 1.3078 1.7167 1.7244 1.8071 1.8182 2.4386 2.4409 2.4578 2.4593 3.5019 3.5135 3.5716 3.5820 4.7427 4.7493 4.7850 4.7955 5.0938 5.1386 5.1723 5.2166 6.9327 6.9426 7.0077 7.0192 7.9983 8.0061 8.1480 8.1550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2814-0.0000 ( 9982 PWs) bands (ev): -59.5005 -59.5005 -59.5003 -59.5003 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0892 -33.0890 -15.2336 -15.2335 -15.2292 -15.2291 -14.8002 -14.8002 -14.7727 -14.7726 -13.5933 -13.5933 -13.5804 -13.5804 -12.1229 -12.1229 -12.1219 -12.1219 -12.0202 -12.0201 -12.0201 -12.0201 -4.6499 -4.6498 -4.6484 -4.6483 -4.1946 -4.1946 -4.1648 -4.1647 -2.9020 -2.9020 -2.8853 -2.8852 -2.4705 -2.4704 -2.4681 -2.4681 -2.3190 -2.3189 -2.2880 -2.2879 -2.0218 -2.0217 -2.0076 -2.0076 -0.7564 -0.7564 -0.7515 -0.7514 0.0087 0.0087 0.0407 0.0407 0.2945 0.2945 0.3075 0.3075 0.5131 0.5131 0.5155 0.5155 0.7453 0.7453 0.7510 0.7511 0.9595 0.9596 0.9670 0.9670 1.1079 1.1080 1.1122 1.1123 1.7855 1.7855 1.7890 1.7891 2.4125 2.4125 2.4141 2.4141 3.5318 3.5318 3.5318 3.5319 4.7834 4.7836 4.7900 4.7902 5.0961 5.0962 5.1396 5.1397 6.9063 6.9064 6.9160 6.9161 8.2383 8.2384 8.2445 8.2446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2814 0.1405 ( 9996 PWs) bands (ev): -59.5006 -59.5006 -59.5003 -59.5003 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0892 -33.0891 -15.2336 -15.2335 -15.2292 -15.2291 -14.8002 -14.8001 -14.7727 -14.7726 -13.5932 -13.5931 -13.5803 -13.5802 -12.1271 -12.1271 -12.1251 -12.1251 -12.0176 -12.0176 -12.0159 -12.0159 -4.6652 -4.6652 -4.6599 -4.6599 -4.1821 -4.1820 -4.1510 -4.1509 -2.8854 -2.8853 -2.8665 -2.8664 -2.4851 -2.4851 -2.4771 -2.4770 -2.3049 -2.3048 -2.2723 -2.2722 -2.0157 -2.0156 -2.0027 -2.0026 -0.8112 -0.8112 -0.8028 -0.8028 0.0727 0.0727 0.0947 0.0947 0.2946 0.2946 0.3169 0.3169 0.4764 0.4764 0.5072 0.5072 0.7226 0.7226 0.7349 0.7349 0.8678 0.8678 0.8882 0.8883 1.1762 1.1762 1.1978 1.1978 1.7542 1.7542 1.7635 1.7635 2.4538 2.4538 2.4606 2.4606 3.4967 3.4968 3.5134 3.5134 4.7624 4.7625 4.7693 4.7694 5.1256 5.1257 5.1724 5.1725 6.9814 6.9815 6.9925 6.9926 8.2534 8.2535 8.2588 8.2588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 10004 PWs) bands (ev): -59.5001 -59.5001 -59.4997 -59.4997 -35.6826 -35.6824 -35.6816 -35.6813 -33.4495 -33.4492 -33.4472 -33.4470 -33.0984 -33.0982 -33.0979 -33.0976 -14.9398 -14.9301 -14.9030 -14.8960 -14.8176 -14.8103 -14.7677 -14.7646 -13.5136 -13.5076 -13.5057 -13.5003 -12.1055 -12.1051 -12.0974 -12.0969 -12.0121 -12.0121 -11.9717 -11.9717 -4.6507 -4.6497 -4.6094 -4.6094 -4.4649 -4.4487 -4.3985 -4.3823 -3.6297 -3.6094 -3.5241 -3.5066 -2.8200 -2.8179 -2.8069 -2.8060 -2.7538 -2.7538 -2.7142 -2.7071 -2.2859 -2.2785 -2.0811 -2.0797 -0.8637 -0.8610 -0.6232 -0.6231 -0.0071 0.0225 0.1109 0.1468 0.2398 0.2938 0.3260 0.3342 0.3846 0.4319 0.4776 0.4811 0.7084 0.7093 0.8590 0.8613 0.9620 0.9790 1.0711 1.0950 1.2745 1.2782 1.4046 1.4074 1.7984 1.8251 1.8978 1.9190 2.4546 2.4548 2.4819 2.4830 3.5258 3.5265 3.6371 3.6379 5.1832 5.1941 5.2616 5.2710 5.3005 5.3063 5.5036 5.5228 6.9983 7.0027 7.0746 7.0773 7.7378 7.7461 7.9695 7.9794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1405 ( 9993 PWs) bands (ev): -59.5000 -59.5000 -59.4998 -59.4998 -35.6826 -35.6824 -35.6815 -35.6813 -33.4495 -33.4493 -33.4472 -33.4470 -33.0984 -33.0982 -33.0978 -33.0976 -14.9373 -14.9324 -14.9012 -14.8977 -14.8158 -14.8122 -14.7670 -14.7654 -13.5120 -13.5090 -13.5043 -13.5016 -12.1019 -12.1011 -12.0973 -12.0966 -12.0050 -12.0042 -11.9844 -11.9835 -4.6520 -4.6493 -4.6308 -4.6296 -4.4438 -4.4275 -4.4116 -4.3954 -3.5943 -3.5748 -3.5419 -3.5238 -2.8550 -2.8473 -2.8291 -2.8209 -2.7108 -2.7023 -2.6801 -2.6700 -2.2256 -2.2200 -2.1186 -2.1172 -0.8406 -0.8379 -0.7218 -0.7164 -0.0594 -0.0422 -0.0254 -0.0042 0.2381 0.2616 0.2853 0.2986 0.5667 0.5876 0.6206 0.6332 0.7526 0.7631 0.8110 0.8132 0.9868 0.9932 1.0344 1.0567 1.3168 1.3366 1.3873 1.4005 1.7497 1.7627 1.7954 1.8050 2.4798 2.4819 2.4901 2.4908 3.5703 3.5717 3.6252 3.6262 5.2071 5.2164 5.2586 5.2688 5.3385 5.3544 5.4588 5.4776 7.0688 7.0731 7.1097 7.1139 7.8114 7.8179 7.9364 7.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1407-0.0000 ( 10010 PWs) bands (ev): -59.5001 -59.5001 -59.4998 -59.4998 -35.6826 -35.6824 -35.6816 -35.6814 -33.4495 -33.4493 -33.4472 -33.4470 -33.0984 -33.0982 -33.0979 -33.0977 -14.9291 -14.9217 -14.8949 -14.8894 -14.8034 -14.7970 -14.7564 -14.7524 -13.5450 -13.5412 -13.5372 -13.5337 -12.1047 -12.1042 -12.0986 -12.0981 -12.0061 -12.0061 -11.9776 -11.9776 -4.6498 -4.6488 -4.6207 -4.6204 -4.4399 -4.4236 -4.3921 -4.3759 -3.5941 -3.5737 -3.5169 -3.4982 -2.8177 -2.8176 -2.8103 -2.8087 -2.7163 -2.7135 -2.6803 -2.6734 -2.1949 -2.1885 -2.0392 -2.0388 -0.8123 -0.8099 -0.6430 -0.6424 -0.0855 -0.0665 -0.0132 0.0203 0.2887 0.3161 0.3421 0.3711 0.3963 0.4006 0.5117 0.5121 0.7747 0.7756 0.8568 0.8593 0.9498 0.9577 1.0356 1.0505 1.1407 1.1408 1.2744 1.2764 1.7837 1.8038 1.8575 1.8731 2.4307 2.4309 2.4578 2.4589 3.5338 3.5341 3.6164 3.6172 5.2045 5.2124 5.2785 5.2851 5.3243 5.3368 5.4618 5.4798 6.9856 6.9870 7.0701 7.0736 7.9505 7.9563 8.1245 8.1327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1407 0.1405 ( 10000 PWs) bands (ev): -59.5000 -59.5000 -59.4998 -59.4998 -35.6826 -35.6824 -35.6815 -35.6813 -33.4495 -33.4493 -33.4472 -33.4470 -33.0984 -33.0982 -33.0978 -33.0976 -14.9278 -14.9230 -14.8940 -14.8903 -14.8022 -14.7982 -14.7561 -14.7527 -13.5440 -13.5421 -13.5363 -13.5345 -12.1013 -12.1007 -12.0978 -12.0972 -12.0022 -12.0014 -11.9875 -11.9867 -4.6542 -4.6519 -4.6393 -4.6379 -4.4255 -4.4092 -4.3992 -4.3830 -3.5614 -3.5413 -3.5194 -3.5003 -2.8402 -2.8372 -2.8229 -2.8189 -2.6862 -2.6774 -2.6621 -2.6524 -2.1499 -2.1451 -2.0677 -2.0652 -0.8218 -0.8169 -0.7372 -0.7321 -0.0397 -0.0276 -0.0033 0.0142 0.2357 0.2520 0.2761 0.2865 0.5188 0.5382 0.5580 0.5667 0.7641 0.7754 0.7857 0.7941 0.9203 0.9259 0.9733 0.9882 1.2586 1.2750 1.3148 1.3271 1.7249 1.7339 1.7592 1.7704 2.4754 2.4769 2.4895 2.4904 3.5565 3.5621 3.5988 3.6041 5.2125 5.2213 5.2485 5.2597 5.3778 5.3940 5.4493 5.4670 7.0628 7.0665 7.1132 7.1157 7.9979 8.0032 8.0930 8.1004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2814-0.0000 ( 9968 PWs) bands (ev): -59.4999 -59.4999 -59.4997 -59.4997 -35.6826 -35.6824 -35.6815 -35.6813 -33.4494 -33.4492 -33.4472 -33.4470 -33.0984 -33.0982 -33.0978 -33.0976 -14.9169 -14.9169 -14.8867 -14.8866 -14.7836 -14.7835 -14.7407 -14.7406 -13.5766 -13.5766 -13.5689 -13.5689 -12.1019 -12.1018 -12.1013 -12.1013 -11.9918 -11.9918 -11.9918 -11.9918 -4.6404 -4.6403 -4.6397 -4.6396 -4.4019 -4.4018 -4.3856 -4.3855 -3.5367 -3.5367 -3.5167 -3.5166 -2.8158 -2.8157 -2.8144 -2.8143 -2.6561 -2.6560 -2.6503 -2.6502 -2.0380 -2.0380 -2.0352 -2.0351 -0.7123 -0.7122 -0.7106 -0.7106 -0.0719 -0.0718 -0.0631 -0.0630 0.1842 0.1842 0.1872 0.1873 0.5080 0.5080 0.5085 0.5085 0.8411 0.8411 0.8443 0.8443 0.9647 0.9647 0.9671 0.9672 1.1399 1.1399 1.1422 1.1423 1.7952 1.7953 1.7968 1.7969 2.4212 2.4213 2.4217 2.4217 3.5702 3.5703 3.5705 3.5706 5.2445 5.2446 5.2514 5.2515 5.3924 5.3925 5.4078 5.4079 7.0249 7.0250 7.0268 7.0269 8.2158 8.2159 8.2217 8.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2814 0.1405 ( 9984 PWs) bands (ev): -59.5000 -59.5000 -59.4997 -59.4997 -35.6826 -35.6824 -35.6815 -35.6813 -33.4495 -33.4492 -33.4472 -33.4470 -33.0984 -33.0982 -33.0978 -33.0976 -14.9169 -14.9168 -14.8867 -14.8866 -14.7836 -14.7835 -14.7407 -14.7406 -13.5765 -13.5765 -13.5688 -13.5688 -12.0995 -12.0995 -12.0989 -12.0989 -11.9949 -11.9949 -11.9944 -11.9944 -4.6522 -4.6522 -4.6504 -4.6504 -4.3985 -4.3984 -4.3822 -4.3821 -3.5147 -3.5146 -3.4944 -3.4943 -2.8249 -2.8249 -2.8225 -2.8224 -2.6497 -2.6497 -2.6423 -2.6423 -2.0252 -2.0252 -2.0200 -2.0200 -0.7832 -0.7832 -0.7753 -0.7752 0.0110 0.0110 0.0196 0.0196 0.2104 0.2104 0.2158 0.2158 0.4682 0.4682 0.4974 0.4975 0.7094 0.7094 0.7223 0.7223 0.9197 0.9197 0.9290 0.9291 1.2737 1.2737 1.2887 1.2888 1.7087 1.7087 1.7164 1.7164 2.4767 2.4767 2.4854 2.4854 3.5567 3.5567 3.5704 3.5704 5.2304 5.2305 5.2378 5.2379 5.4189 5.4190 5.4403 5.4404 7.0869 7.0870 7.0908 7.0908 8.2165 8.2166 8.2222 8.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1407 0.0000 ( 10001 PWs) bands (ev): -59.5013 -59.5013 -59.5010 -59.5010 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6254 -15.6218 -15.6209 -15.6168 -14.8389 -14.8271 -14.8166 -14.8057 -13.5752 -13.5674 -13.5645 -13.5567 -12.1557 -12.1552 -12.1443 -12.1436 -12.0994 -12.0993 -12.0091 -12.0091 -4.7046 -4.7034 -4.6199 -4.6189 -4.1573 -4.1413 -3.9630 -3.9425 -2.6372 -2.6279 -2.4027 -2.3965 -2.1439 -2.1426 -1.9200 -1.9197 -1.8950 -1.8938 -1.8459 -1.8390 -1.2308 -1.1760 -1.1644 -1.1231 -1.0693 -1.0581 -0.6432 -0.6365 -0.0881 -0.0594 0.0824 0.1066 0.2387 0.2557 0.3569 0.3588 0.4353 0.4425 0.4772 0.4777 0.7696 0.7819 0.8033 0.8037 0.8768 0.9041 0.9170 0.9172 1.0299 1.0319 1.3317 1.3336 1.6335 1.6440 1.9423 1.9455 2.3959 2.3978 2.4651 2.4665 3.4302 3.4319 3.5802 3.5819 4.2739 4.2779 4.3940 4.4012 4.9148 4.9624 5.0383 5.0879 6.5370 6.5560 6.6456 6.6698 7.8676 7.8700 8.0845 8.0866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1407-0.1405 ( 10003 PWs) bands (ev): -59.5013 -59.5013 -59.5011 -59.5011 -35.6704 -35.6702 -35.6685 -35.6683 -33.4280 -33.4278 -33.4241 -33.4239 -33.0787 -33.0785 -33.0779 -33.0777 -15.6242 -15.6220 -15.6205 -15.6180 -14.8333 -14.8221 -14.8217 -14.8110 -13.5727 -13.5672 -13.5648 -13.5593 -12.1625 -12.1615 -12.1597 -12.1583 -12.0649 -12.0625 -12.0237 -12.0229 -4.6988 -4.6933 -4.6554 -4.6504 -4.0945 -4.0764 -3.9973 -3.9770 -2.5693 -2.5625 -2.4442 -2.4432 -2.1246 -2.1129 -2.0366 -2.0202 -1.8538 -1.8473 -1.8405 -1.8343 -1.2178 -1.1925 -1.1564 -1.1352 -0.9590 -0.9488 -0.7526 -0.7429 -0.0148 0.0088 0.0717 0.0971 0.2420 0.2513 0.2857 0.2965 0.4200 0.4293 0.4423 0.4625 0.7630 0.7643 0.8037 0.8134 0.9084 0.9227 0.9481 0.9644 1.0684 1.0883 1.2334 1.2575 1.7157 1.7218 1.8638 1.8708 2.4234 2.4270 2.4526 2.4547 3.4336 3.4449 3.5153 3.5250 4.2854 4.2883 4.3465 4.3536 4.9634 5.0121 5.0259 5.0739 6.6518 6.6733 6.7132 6.7385 7.9287 7.9325 8.0469 8.0516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.1407 0.0000 ( 9995 PWs) bands (ev): -59.5006 -59.5006 -59.5003 -59.5003 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0893 -33.0891 -15.2387 -15.2328 -15.2323 -15.2279 -14.8295 -14.8148 -14.7998 -14.7873 -13.5620 -13.5542 -13.5490 -13.5415 -12.1282 -12.1274 -12.1188 -12.1179 -12.0522 -12.0522 -11.9877 -11.9877 -4.6765 -4.6747 -4.6165 -4.6154 -4.2690 -4.2409 -4.1784 -4.1483 -3.0287 -3.0138 -2.8455 -2.8288 -2.4777 -2.4770 -2.4607 -2.4580 -2.3819 -2.3751 -2.3134 -2.2772 -2.1743 -2.1361 -1.9605 -1.9565 -0.9268 -0.9207 -0.5920 -0.5885 -0.0283 -0.0251 0.1062 0.1515 0.3086 0.3177 0.4301 0.4371 0.4907 0.4909 0.5117 0.5299 0.6985 0.7050 0.7897 0.7973 0.9218 0.9413 1.0127 1.0519 1.0747 1.0750 1.3151 1.3176 1.7031 1.7241 1.9091 1.9190 2.4026 2.4035 2.4380 2.4404 3.4834 3.4845 3.6176 3.6184 4.7376 4.7413 4.8235 4.8328 5.0347 5.0775 5.1874 5.2330 6.8282 6.8342 6.9513 6.9631 7.9283 7.9365 8.1983 8.2056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.1407-0.1405 ( 9998 PWs) bands (ev): -59.5006 -59.5006 -59.5004 -59.5004 -35.6776 -35.6774 -35.6752 -35.6750 -33.4406 -33.4404 -33.4356 -33.4354 -33.0903 -33.0901 -33.0892 -33.0890 -15.2372 -15.2342 -15.2311 -15.2289 -14.8259 -14.8184 -14.7967 -14.7904 -13.5601 -13.5561 -13.5472 -13.5432 -12.1292 -12.1284 -12.1254 -12.1239 -12.0330 -12.0312 -12.0015 -12.0004 -4.6747 -4.6702 -4.6442 -4.6403 -4.2372 -4.2080 -4.1895 -4.1589 -2.9819 -2.9655 -2.8792 -2.8617 -2.4899 -2.4840 -2.4704 -2.4643 -2.3364 -2.3184 -2.2921 -2.2592 -2.1471 -2.1203 -2.0303 -2.0206 -0.8680 -0.8603 -0.7027 -0.6949 0.0490 0.0554 0.1167 0.1463 0.2326 0.2516 0.3138 0.3287 0.5235 0.5446 0.5990 0.6124 0.7217 0.7299 0.7776 0.7809 0.9061 0.9132 0.9326 0.9623 1.1890 1.2114 1.2851 1.3078 1.7167 1.7244 1.8071 1.8183 2.4386 2.4409 2.4578 2.4593 3.5019 3.5135 3.5716 3.5820 4.7427 4.7492 4.7850 4.7956 5.0938 5.1386 5.1723 5.2166 6.9327 6.9425 7.0078 7.0192 7.9983 8.0061 8.1480 8.1550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4286 0.1407 0.0000 ( 10010 PWs) bands (ev): -59.5000 -59.5000 -59.4998 -59.4998 -35.6826 -35.6824 -35.6816 -35.6813 -33.4495 -33.4493 -33.4472 -33.4470 -33.0984 -33.0982 -33.0979 -33.0977 -14.9291 -14.9217 -14.8949 -14.8894 -14.8033 -14.7970 -14.7565 -14.7523 -13.5451 -13.5412 -13.5372 -13.5337 -12.1047 -12.1042 -12.0986 -12.0981 -12.0061 -12.0061 -11.9776 -11.9776 -4.6498 -4.6488 -4.6207 -4.6204 -4.4399 -4.4236 -4.3922 -4.3759 -3.5941 -3.5737 -3.5169 -3.4982 -2.8177 -2.8176 -2.8103 -2.8087 -2.7163 -2.7135 -2.6803 -2.6734 -2.1949 -2.1885 -2.0392 -2.0388 -0.8123 -0.8099 -0.6430 -0.6424 -0.0855 -0.0665 -0.0132 0.0203 0.2887 0.3161 0.3421 0.3711 0.3963 0.4006 0.5117 0.5121 0.7747 0.7756 0.8569 0.8593 0.9498 0.9577 1.0356 1.0505 1.1407 1.1408 1.2744 1.2764 1.7837 1.8038 1.8575 1.8731 2.4307 2.4309 2.4578 2.4589 3.5337 3.5341 3.6164 3.6172 5.2045 5.2123 5.2785 5.2851 5.3243 5.3368 5.4618 5.4798 6.9856 6.9870 7.0701 7.0736 7.9505 7.9564 8.1245 8.1327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4286 0.1407-0.1405 ( 10000 PWs) bands (ev): -59.5000 -59.5000 -59.4998 -59.4998 -35.6826 -35.6824 -35.6816 -35.6813 -33.4495 -33.4493 -33.4472 -33.4470 -33.0984 -33.0982 -33.0978 -33.0976 -14.9277 -14.9231 -14.8940 -14.8902 -14.8021 -14.7982 -14.7562 -14.7526 -13.5440 -13.5421 -13.5363 -13.5345 -12.1013 -12.1006 -12.0978 -12.0972 -12.0022 -12.0014 -11.9875 -11.9867 -4.6542 -4.6519 -4.6393 -4.6379 -4.4254 -4.4091 -4.3992 -4.3831 -3.5615 -3.5414 -3.5194 -3.5003 -2.8402 -2.8372 -2.8229 -2.8189 -2.6862 -2.6774 -2.6621 -2.6524 -2.1499 -2.1451 -2.0677 -2.0652 -0.8218 -0.8169 -0.7372 -0.7321 -0.0397 -0.0276 -0.0033 0.0142 0.2357 0.2520 0.2761 0.2865 0.5188 0.5382 0.5580 0.5667 0.7641 0.7754 0.7857 0.7941 0.9203 0.9259 0.9733 0.9882 1.2586 1.2750 1.3148 1.3271 1.7249 1.7339 1.7592 1.7704 2.4754 2.4769 2.4895 2.4904 3.5565 3.5621 3.5988 3.6041 5.2125 5.2213 5.2485 5.2597 5.3778 5.3940 5.4493 5.4670 7.0627 7.0665 7.1132 7.1158 7.9979 8.0033 8.0930 8.1004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9880 ev ! total energy = -615.87114475 Ry Harris-Foulkes estimate = -615.87114475 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -411.18086720 Ry hartree contribution = 236.68346891 Ry xc contribution = -129.36804342 Ry ewald contribution = -312.00570305 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file MoH2Cl2O3.save init_run : 14.94s CPU 8.02s WALL ( 1 calls) electrons : 613.68s CPU 393.27s WALL ( 1 calls) Called by init_run: wfcinit : 13.50s CPU 7.14s WALL ( 1 calls) potinit : 0.18s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 493.81s CPU 330.69s WALL ( 18 calls) sum_band : 111.24s CPU 57.81s WALL ( 18 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 19 calls) v_h : 0.12s CPU 0.06s WALL ( 19 calls) v_xc : 0.45s CPU 0.24s WALL ( 19 calls) newd : 7.64s CPU 4.01s WALL ( 19 calls) mix_rho : 0.42s CPU 0.23s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.02s CPU 0.52s WALL ( 1110 calls) cegterg : 481.90s CPU 324.46s WALL ( 540 calls) Called by sum_band: sum_band:bec : 14.35s CPU 7.27s WALL ( 540 calls) addusdens : 2.39s CPU 1.53s WALL ( 18 calls) Called by *egterg: h_psi : 348.48s CPU 212.62s WALL ( 1951 calls) s_psi : 19.82s CPU 13.12s WALL ( 1951 calls) g_psi : 0.23s CPU 0.17s WALL ( 1381 calls) cdiaghg : 86.76s CPU 76.05s WALL ( 1921 calls) cegterg:over : 11.50s CPU 11.01s WALL ( 1381 calls) cegterg:upda : 10.20s CPU 7.06s WALL ( 1381 calls) cegterg:last : 2.58s CPU 2.57s WALL ( 540 calls) cdiaghg:chol : 3.12s CPU 2.71s WALL ( 1921 calls) cdiaghg:inve : 1.92s CPU 1.87s WALL ( 1921 calls) cdiaghg:para : 5.63s CPU 4.89s WALL ( 3842 calls) Called by h_psi: h_psi:vloc : 307.12s CPU 185.87s WALL ( 1951 calls) h_psi:vnl : 40.82s CPU 26.42s WALL ( 1951 calls) add_vuspsi : 21.96s CPU 14.00s WALL ( 1951 calls) General routines calbec : 29.63s CPU 17.88s WALL ( 2491 calls) fft : 1.54s CPU 0.84s WALL ( 573 calls) ffts : 0.22s CPU 0.12s WALL ( 148 calls) fftw : 376.59s CPU 221.05s WALL ( 763296 calls) interpolate : 0.48s CPU 0.27s WALL ( 148 calls) Parallel routines fft_scatter : 273.22s CPU 165.55s WALL ( 764017 calls) PWSCF : 10m41.32s CPU 6m56.83s WALL This run was terminated on: 22:31:36 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=