Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:11 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 60 16 6060 2669 392 Max 105 61 17 6066 2696 399 Sum 3775 2193 611 218299 96549 14265 bravais-lattice index = 14 lattice parameter (alat) = 14.1355 a.u. unit-cell volume = 2216.8834 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 47.0000 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)= 14.135528 celldm(2)= 0.732627 celldm(3)= 1.240586 celldm(4)= 0.504232 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 0.732627 0.000000 ) a(3) = ( 0.000000 0.625543 1.071331 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.364950 -0.796986 ) b(3) = ( 0.000000 0.000000 0.933419 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3111396), wk = 0.0444444 k( 3) = ( 0.0000000 0.2729900 -0.1593972), wk = 0.0444444 k( 4) = ( 0.0000000 0.2729900 0.1517423), wk = 0.0444444 k( 5) = ( 0.0000000 0.2729900 -0.4705368), wk = 0.0444444 k( 6) = ( 0.0000000 0.5459801 -0.3187944), wk = 0.0444444 k( 7) = ( 0.0000000 0.5459801 -0.0076549), wk = 0.0444444 k( 8) = ( 0.0000000 0.5459801 -0.6299340), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3111396), wk = 0.0444444 k( 11) = ( 0.3333333 0.2729900 -0.1593972), wk = 0.0444444 k( 12) = ( 0.3333333 0.2729900 0.1517423), wk = 0.0444444 k( 13) = ( 0.3333333 0.2729900 -0.4705368), wk = 0.0444444 k( 14) = ( 0.3333333 0.5459801 -0.3187944), wk = 0.0444444 k( 15) = ( 0.3333333 0.5459801 -0.0076549), wk = 0.0444444 k( 16) = ( 0.3333333 0.5459801 -0.6299340), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3111396), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2729900 0.1593972), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2729900 -0.1517423), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2729900 0.4705368), wk = 0.0444444 k( 21) = ( 0.3333333 -0.5459801 0.3187944), wk = 0.0444444 k( 22) = ( 0.3333333 -0.5459801 0.0076549), wk = 0.0444444 k( 23) = ( 0.3333333 -0.5459801 0.6299340), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 218299 G-vectors FFT dimensions: ( 81, 60, 108) Smooth grid: 96549 G-vectors FFT dimensions: ( 64, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 692, 178) NL pseudopotentials 2.62 Mb ( 346, 496) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 6061) G-vector shells 0.04 Mb ( 5816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.52 Mb ( 692, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.69 Mb ( 496, 2, 178) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.99721, renormalised to 148.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 45.2 secs total energy = -815.59203462 Ry Harris-Foulkes estimate = -821.52158068 Ry estimated scf accuracy < 7.96193901 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.4 total cpu time spent up to now is 83.2 secs total energy = -809.45313124 Ry Harris-Foulkes estimate = -831.29895415 Ry estimated scf accuracy < 83.02538433 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.0 total cpu time spent up to now is 110.9 secs total energy = -818.96293998 Ry Harris-Foulkes estimate = -820.80182586 Ry estimated scf accuracy < 5.91654467 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 135.2 secs total energy = -819.69304585 Ry Harris-Foulkes estimate = -819.83485329 Ry estimated scf accuracy < 0.95146548 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 162.6 secs total energy = -819.52545921 Ry Harris-Foulkes estimate = -820.25734993 Ry estimated scf accuracy < 26.76888614 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 183.3 secs total energy = -819.77316646 Ry Harris-Foulkes estimate = -819.90484038 Ry estimated scf accuracy < 2.64485995 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 203.8 secs total energy = -819.82196307 Ry Harris-Foulkes estimate = -819.84484376 Ry estimated scf accuracy < 0.58806410 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 224.5 secs total energy = -819.82999577 Ry Harris-Foulkes estimate = -819.83400500 Ry estimated scf accuracy < 0.01962143 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 7.9 total cpu time spent up to now is 284.8 secs total energy = -819.83495668 Ry Harris-Foulkes estimate = -819.83833174 Ry estimated scf accuracy < 0.01131871 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 5.3 total cpu time spent up to now is 310.9 secs total energy = -819.83596716 Ry Harris-Foulkes estimate = -819.83728893 Ry estimated scf accuracy < 0.00606252 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 2.9 total cpu time spent up to now is 334.2 secs total energy = -819.83668001 Ry Harris-Foulkes estimate = -819.83689395 Ry estimated scf accuracy < 0.00072680 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 3.7 total cpu time spent up to now is 367.9 secs total energy = -819.83691681 Ry Harris-Foulkes estimate = -819.83700263 Ry estimated scf accuracy < 0.00031555 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 388.8 secs total energy = -819.83690637 Ry Harris-Foulkes estimate = -819.83693985 Ry estimated scf accuracy < 0.00019147 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 416.5 secs total energy = -819.83693051 Ry Harris-Foulkes estimate = -819.83693759 Ry estimated scf accuracy < 0.00003621 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.5 total cpu time spent up to now is 439.5 secs total energy = -819.83692782 Ry Harris-Foulkes estimate = -819.83693843 Ry estimated scf accuracy < 0.00024725 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 460.8 secs total energy = -819.83693126 Ry Harris-Foulkes estimate = -819.83693885 Ry estimated scf accuracy < 0.00037445 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 481.8 secs total energy = -819.83693499 Ry Harris-Foulkes estimate = -819.83693586 Ry estimated scf accuracy < 0.00000265 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 514.0 secs total energy = -819.83693578 Ry Harris-Foulkes estimate = -819.83693613 Ry estimated scf accuracy < 0.00000549 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 534.7 secs total energy = -819.83693591 Ry Harris-Foulkes estimate = -819.83693597 Ry estimated scf accuracy < 0.00000051 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 555.7 secs total energy = -819.83693594 Ry Harris-Foulkes estimate = -819.83693596 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 588.3 secs total energy = -819.83693597 Ry Harris-Foulkes estimate = -819.83693599 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 609.2 secs total energy = -819.83693597 Ry Harris-Foulkes estimate = -819.83693598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 639.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12063 PWs) bands (ev): -18.4082 -18.4082 -18.1941 -18.1941 -18.1722 -18.1722 -18.0490 -18.0490 -16.0936 -16.0936 -15.9042 -15.9042 -15.8482 -15.8482 -15.7871 -15.7871 -15.7445 -15.7445 -15.7302 -15.7302 -15.6819 -15.6819 -15.5786 -15.5786 -15.1896 -15.1896 -15.1551 -15.1551 -15.1346 -15.1346 -15.1299 -15.1299 -6.3550 -6.3550 -5.6801 -5.6801 -5.5419 -5.5419 -5.5227 -5.5227 -4.0289 -4.0289 -3.8645 -3.8645 -3.5668 -3.5668 -3.5027 -3.5027 -3.4724 -3.4724 -3.3961 -3.3961 -3.3343 -3.3343 -3.2923 -3.2923 -3.1690 -3.1690 -3.0255 -3.0255 -2.8112 -2.8112 -2.6798 -2.6798 -1.6802 -1.6802 -1.4480 -1.4480 -1.3194 -1.3194 -1.1449 -1.1449 -1.0339 -1.0339 -0.9297 -0.9297 -0.7942 -0.7942 -0.7404 -0.7404 -0.7023 -0.7023 -0.6409 -0.6409 -0.4417 -0.4417 -0.3025 -0.3025 -0.2708 -0.2708 -0.2002 -0.2002 -0.0601 -0.0601 0.0106 0.0106 0.1241 0.1241 0.1319 0.1319 0.1327 0.1327 0.3070 0.3070 0.7334 0.7334 0.9217 0.9217 0.9452 0.9452 1.0004 1.0004 1.1131 1.1131 1.3550 1.3550 1.4456 1.4456 1.5850 1.5850 1.7723 1.7723 1.8700 1.8700 1.9278 1.9278 1.9282 1.9282 3.3522 3.3522 3.5569 3.5569 3.6233 3.6233 3.6656 3.6656 3.7059 3.7059 3.7401 3.7401 3.8207 3.8207 3.9343 3.9343 3.9547 3.9547 3.9840 3.9840 4.1530 4.1530 4.1682 4.1682 4.2667 4.2667 4.4233 4.4233 4.4357 4.4357 4.5630 4.5630 4.6275 4.6275 4.9866 4.9866 5.1419 5.1419 5.5605 5.5605 8.1400 8.1400 10.6980 10.6980 10.8209 10.8209 11.1633 11.1633 11.4350 11.4350 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.0075 0.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3111 ( 12076 PWs) bands (ev): -18.3605 -18.3605 -18.2561 -18.2561 -18.1392 -18.1392 -18.0799 -18.0799 -16.0156 -16.0156 -15.8925 -15.8925 -15.8408 -15.8408 -15.8182 -15.8182 -15.7828 -15.7828 -15.7772 -15.7772 -15.6322 -15.6322 -15.5905 -15.5905 -15.1871 -15.1871 -15.1696 -15.1696 -15.1309 -15.1309 -15.1292 -15.1292 -6.1948 -6.1948 -5.8401 -5.8401 -5.5806 -5.5806 -5.5471 -5.5471 -3.9621 -3.9621 -3.7471 -3.7471 -3.7384 -3.7384 -3.6015 -3.6015 -3.4622 -3.4622 -3.4183 -3.4183 -3.2731 -3.2731 -3.2305 -3.2305 -3.1301 -3.1301 -3.0669 -3.0669 -2.7555 -2.7555 -2.6894 -2.6894 -1.6677 -1.6677 -1.5422 -1.5422 -1.2394 -1.2394 -1.1456 -1.1456 -0.9988 -0.9988 -0.9394 -0.9394 -0.7586 -0.7586 -0.7446 -0.7446 -0.7178 -0.7178 -0.6128 -0.6128 -0.4687 -0.4687 -0.3404 -0.3404 -0.2087 -0.2087 -0.1999 -0.1999 -0.1491 -0.1491 -0.0980 -0.0980 0.1533 0.1533 0.2451 0.2451 0.2775 0.2775 0.3757 0.3757 0.6408 0.6408 0.6771 0.6771 1.0149 1.0149 1.0246 1.0246 1.3074 1.3074 1.3852 1.3852 1.4256 1.4256 1.6367 1.6367 1.6743 1.6743 1.7709 1.7709 1.8608 1.8608 1.8989 1.8989 3.4305 3.4305 3.5260 3.5260 3.6755 3.6755 3.6908 3.6908 3.7310 3.7310 3.7397 3.7397 3.8241 3.8241 3.8593 3.8593 3.9485 3.9485 3.9708 3.9708 4.0717 4.0717 4.1103 4.1103 4.2953 4.2953 4.3819 4.3819 4.4368 4.4368 4.5163 4.5163 4.7762 4.7762 5.0003 5.0003 5.2045 5.2045 5.4526 5.4526 8.5682 8.5682 9.6041 9.6041 11.1324 11.1324 11.5117 11.5117 11.6887 11.6888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7501 0.7501 0.1491 0.1491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730-0.1594 ( 12064 PWs) bands (ev): -18.3745 -18.3745 -18.2121 -18.2121 -18.1533 -18.1533 -18.0650 -18.0650 -16.1000 -16.1000 -15.9058 -15.9058 -15.8562 -15.8562 -15.7891 -15.7891 -15.7473 -15.7473 -15.7251 -15.7251 -15.6772 -15.6772 -15.5725 -15.5725 -15.2072 -15.2072 -15.1914 -15.1914 -15.1336 -15.1336 -15.1164 -15.1164 -6.2299 -6.2299 -5.7583 -5.7583 -5.4860 -5.4860 -5.4403 -5.4403 -4.0636 -4.0636 -3.8347 -3.8347 -3.5965 -3.5965 -3.5022 -3.5022 -3.4892 -3.4892 -3.3816 -3.3816 -3.3530 -3.3530 -3.3265 -3.3265 -3.2030 -3.2030 -3.1665 -3.1665 -2.9116 -2.9116 -2.6719 -2.6719 -1.6252 -1.6252 -1.4602 -1.4602 -1.3285 -1.3285 -1.0999 -1.0999 -1.0415 -1.0415 -0.8919 -0.8919 -0.8381 -0.8381 -0.7566 -0.7566 -0.5851 -0.5851 -0.5579 -0.5579 -0.5255 -0.5255 -0.3023 -0.3023 -0.1780 -0.1780 -0.1477 -0.1477 -0.0892 -0.0892 -0.0708 -0.0708 0.1147 0.1147 0.1902 0.1902 0.2870 0.2870 0.3478 0.3478 0.7779 0.7779 0.7988 0.7988 0.9443 0.9443 1.0827 1.0827 1.1376 1.1376 1.2858 1.2858 1.5125 1.5125 1.5926 1.5926 1.6646 1.6646 1.7429 1.7429 1.8805 1.8805 1.9572 1.9572 3.4366 3.4366 3.4923 3.4923 3.5955 3.5955 3.6371 3.6371 3.6665 3.6665 3.7481 3.7481 3.8162 3.8162 3.9283 3.9283 3.9988 3.9988 4.0172 4.0172 4.1186 4.1186 4.2242 4.2242 4.2667 4.2667 4.2988 4.2988 4.4103 4.4103 4.4433 4.4433 4.7311 4.7311 4.9744 4.9744 5.1289 5.1289 5.5294 5.5294 8.5840 8.5840 10.4198 10.4198 11.1209 11.1209 11.4802 11.4802 11.5914 11.5915 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9940 0.9940 0.0871 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730 0.1517 ( 12067 PWs) bands (ev): -18.3650 -18.3650 -18.2153 -18.2153 -18.1593 -18.1593 -18.0695 -18.0695 -16.0348 -16.0348 -15.9007 -15.9007 -15.8378 -15.8378 -15.8210 -15.8210 -15.7966 -15.7966 -15.7741 -15.7741 -15.6271 -15.6271 -15.5900 -15.5900 -15.1997 -15.1997 -15.1847 -15.1847 -15.1357 -15.1357 -15.1168 -15.1168 -6.1185 -6.1185 -5.8104 -5.8104 -5.6030 -5.6030 -5.4053 -5.4053 -3.9736 -3.9736 -3.7895 -3.7895 -3.7289 -3.7289 -3.5819 -3.5819 -3.4587 -3.4587 -3.4539 -3.4539 -3.3018 -3.3018 -3.2932 -3.2932 -3.2036 -3.2036 -3.1361 -3.1361 -2.8402 -2.8402 -2.7322 -2.7322 -1.6373 -1.6373 -1.4884 -1.4884 -1.2391 -1.2391 -1.0997 -1.0997 -0.9646 -0.9646 -0.9050 -0.9050 -0.8930 -0.8930 -0.8014 -0.8014 -0.6675 -0.6675 -0.5632 -0.5632 -0.5206 -0.5206 -0.2918 -0.2918 -0.1998 -0.1998 -0.1636 -0.1636 -0.0664 -0.0664 0.0245 0.0245 0.1539 0.1539 0.2351 0.2351 0.3221 0.3221 0.3658 0.3658 0.6854 0.6854 0.7165 0.7165 0.9444 0.9444 0.9609 0.9609 1.2029 1.2029 1.4659 1.4659 1.4738 1.4738 1.5656 1.5656 1.7291 1.7291 1.7427 1.7427 1.8719 1.8719 1.9085 1.9085 3.3707 3.3707 3.5490 3.5490 3.5866 3.5866 3.6113 3.6113 3.6431 3.6431 3.7468 3.7468 3.7964 3.7964 3.9397 3.9397 4.0021 4.0021 4.0457 4.0457 4.1624 4.1624 4.1809 4.1809 4.2237 4.2237 4.3176 4.3176 4.3591 4.3591 4.4879 4.4879 4.7782 4.7782 5.0444 5.0444 5.1456 5.1456 5.4250 5.4250 8.5825 8.5825 10.4181 10.4181 11.0210 11.0210 11.5415 11.5415 11.5566 11.5566 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9529 0.9529 0.0038 0.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2730-0.4705 ( 12070 PWs) bands (ev): -18.3032 -18.3032 -18.2842 -18.2842 -18.1171 -18.1171 -18.1120 -18.1120 -16.0192 -16.0192 -15.9024 -15.9024 -15.8437 -15.8437 -15.8291 -15.8291 -15.7824 -15.7824 -15.7668 -15.7668 -15.6314 -15.6314 -15.5829 -15.5829 -15.2185 -15.2185 -15.1864 -15.1864 -15.1250 -15.1250 -15.1236 -15.1236 -6.0570 -6.0570 -5.7713 -5.7713 -5.7170 -5.7170 -5.4342 -5.4342 -3.9820 -3.9820 -3.7705 -3.7705 -3.6886 -3.6886 -3.6326 -3.6326 -3.5068 -3.5068 -3.4218 -3.4218 -3.2703 -3.2703 -3.2464 -3.2464 -3.1977 -3.1977 -3.1623 -3.1623 -2.8395 -2.8395 -2.7121 -2.7121 -1.5962 -1.5962 -1.5605 -1.5605 -1.2562 -1.2562 -1.1365 -1.1365 -0.9716 -0.9716 -0.9109 -0.9109 -0.7950 -0.7950 -0.7515 -0.7515 -0.6286 -0.6286 -0.6023 -0.6023 -0.4820 -0.4820 -0.3951 -0.3951 -0.2282 -0.2282 -0.0813 -0.0813 -0.0381 -0.0381 -0.0093 -0.0093 0.1703 0.1703 0.2026 0.2026 0.3697 0.3697 0.3968 0.3968 0.5633 0.5633 0.7249 0.7249 0.9770 0.9770 1.0025 1.0025 1.2351 1.2351 1.4667 1.4667 1.5189 1.5189 1.5430 1.5430 1.6458 1.6458 1.6993 1.6993 1.8191 1.8191 1.8869 1.8869 3.4392 3.4392 3.5332 3.5332 3.6323 3.6323 3.6587 3.6587 3.6875 3.6875 3.7083 3.7083 3.8180 3.8180 3.9126 3.9126 3.9961 3.9961 4.0155 4.0155 4.0603 4.0603 4.1752 4.1752 4.2071 4.2071 4.3255 4.3255 4.3348 4.3348 4.4759 4.4759 4.9050 4.9050 4.9703 4.9703 5.1874 5.1874 5.4020 5.4020 9.2969 9.2969 9.3002 9.3002 11.2900 11.2901 11.4706 11.4706 11.6509 11.6509 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9947 0.9947 0.8740 0.8740 0.0015 0.0015 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 0.5460-0.3188 ( 12077 PWs) bands (ev): -18.3048 -18.3048 -18.2269 -18.2269 -18.1369 -18.1369 -18.1061 -18.1061 -16.1108 -16.1108 -15.9080 -15.9080 -15.8685 -15.8685 -15.7913 -15.7913 -15.7441 -15.7441 -15.7241 -15.7241 -15.6693 -15.6693 -15.5632 -15.5632 -15.2712 -15.2712 -15.1943 -15.1943 -15.1323 -15.1323 -15.1163 -15.1163 -5.9772 -5.9772 -5.8143 -5.8143 -5.4658 -5.4658 -5.3550 -5.3550 -4.0593 -4.0593 -3.8175 -3.8175 -3.6569 -3.6569 -3.5924 -3.5924 -3.4657 -3.4657 -3.4139 -3.4139 -3.3652 -3.3652 -3.3551 -3.3551 -3.3202 -3.3202 -3.2679 -3.2679 -3.0308 -3.0308 -2.6956 -2.6956 -1.5562 -1.5562 -1.4561 -1.4561 -1.3536 -1.3536 -1.0918 -1.0918 -1.0507 -1.0507 -0.9219 -0.9219 -0.7453 -0.7453 -0.6988 -0.6988 -0.6385 -0.6385 -0.6291 -0.6291 -0.4379 -0.4379 -0.3071 -0.3071 -0.1249 -0.1249 -0.0569 -0.0569 0.0515 0.0515 0.0664 0.0664 0.1570 0.1570 0.2391 0.2391 0.2828 0.2828 0.4704 0.4704 0.6759 0.6759 0.8634 0.8634 0.9593 0.9593 0.9759 0.9759 1.2273 1.2273 1.2413 1.2413 1.4689 1.4689 1.5386 1.5386 1.6187 1.6187 1.6788 1.6788 1.8447 1.8447 1.8729 1.8729 3.4465 3.4465 3.5227 3.5227 3.5351 3.5351 3.6422 3.6422 3.6543 3.6543 3.7182 3.7182 3.7974 3.7974 3.8592 3.8592 3.9597 3.9597 4.0490 4.0490 4.1137 4.1137 4.1647 4.1647 4.2509 4.2509 4.3131 4.3131 4.3545 4.3545 4.3848 4.3848 4.8428 4.8428 4.9844 4.9844 5.0911 5.0911 5.4621 5.4621 9.6624 9.6624 10.4067 10.4067 10.9223 10.9223 10.9704 10.9704 11.6216 11.6216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9406 0.9406 0.1202 0.1202 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5460-0.0077 ( 12099 PWs) bands (ev): -18.3151 -18.3151 -18.2365 -18.2365 -18.1312 -18.1312 -18.0903 -18.0903 -16.0499 -16.0499 -15.9165 -15.9165 -15.8391 -15.8391 -15.8329 -15.8329 -15.7964 -15.7964 -15.7702 -15.7702 -15.6241 -15.6241 -15.5828 -15.5828 -15.2287 -15.2287 -15.2053 -15.2053 -15.1331 -15.1331 -15.1176 -15.1176 -5.8764 -5.8764 -5.7648 -5.7648 -5.5875 -5.5875 -5.3985 -5.3985 -3.9645 -3.9645 -3.8026 -3.8026 -3.7286 -3.7286 -3.6304 -3.6304 -3.4519 -3.4519 -3.4251 -3.4251 -3.3828 -3.3828 -3.3742 -3.3742 -3.2903 -3.2903 -3.2778 -3.2778 -2.9545 -2.9545 -2.7779 -2.7779 -1.5697 -1.5697 -1.4829 -1.4829 -1.2464 -1.2464 -1.0471 -1.0471 -0.9964 -0.9964 -0.8973 -0.8973 -0.8781 -0.8781 -0.7335 -0.7335 -0.6995 -0.6995 -0.6574 -0.6574 -0.3863 -0.3863 -0.3088 -0.3088 -0.1311 -0.1311 -0.1270 -0.1270 0.0160 0.0160 0.0333 0.0333 0.2353 0.2353 0.3176 0.3176 0.3722 0.3722 0.3802 0.3802 0.7693 0.7693 0.8750 0.8750 0.9502 0.9502 0.9815 0.9815 1.1242 1.1242 1.2222 1.2222 1.4525 1.4525 1.5159 1.5159 1.7046 1.7046 1.7075 1.7075 1.8903 1.8903 1.8924 1.8924 3.4445 3.4445 3.4666 3.4666 3.5214 3.5214 3.5800 3.5800 3.6105 3.6105 3.6868 3.6868 3.7831 3.7831 3.8652 3.8652 4.0802 4.0802 4.0972 4.0972 4.1302 4.1302 4.1687 4.1687 4.2404 4.2404 4.2841 4.2841 4.3576 4.3576 4.3889 4.3889 4.8749 4.8749 5.0485 5.0485 5.0837 5.0837 5.3539 5.3539 9.3710 9.3710 10.5665 10.5665 11.3269 11.3269 11.5360 11.5360 11.6090 11.6094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6168 0.6168 0.3148 0.3148 0.0392 0.0392 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5460-0.6299 ( 12084 PWs) bands (ev): -18.2733 -18.2733 -18.2641 -18.2641 -18.1294 -18.1294 -18.1109 -18.1109 -16.0399 -16.0399 -15.9187 -15.9187 -15.8455 -15.8455 -15.8337 -15.8337 -15.7802 -15.7802 -15.7735 -15.7735 -15.6263 -15.6263 -15.5784 -15.5784 -15.2489 -15.2489 -15.1987 -15.1987 -15.1248 -15.1248 -15.1231 -15.1231 -5.8491 -5.8491 -5.7534 -5.7534 -5.5873 -5.5873 -5.4611 -5.4611 -3.9687 -3.9687 -3.7710 -3.7710 -3.7161 -3.7161 -3.6909 -3.6909 -3.4780 -3.4780 -3.4340 -3.4340 -3.3429 -3.3429 -3.3322 -3.3322 -3.3055 -3.3055 -3.2600 -3.2600 -2.9433 -2.9433 -2.7812 -2.7812 -1.5497 -1.5497 -1.5111 -1.5111 -1.2590 -1.2590 -1.1137 -1.1137 -0.9322 -0.9322 -0.9144 -0.9144 -0.8085 -0.8085 -0.7826 -0.7826 -0.7072 -0.7072 -0.6270 -0.6270 -0.4116 -0.4116 -0.3119 -0.3119 -0.1503 -0.1503 -0.0091 -0.0091 0.0278 0.0278 0.0490 0.0490 0.1883 0.1883 0.3271 0.3271 0.3602 0.3602 0.4614 0.4614 0.6637 0.6637 0.7804 0.7804 0.9134 0.9134 0.9244 0.9244 1.2421 1.2421 1.3175 1.3175 1.4779 1.4779 1.5500 1.5500 1.6384 1.6384 1.7356 1.7356 1.8079 1.8079 1.8473 1.8473 3.4209 3.4209 3.5095 3.5095 3.5678 3.5678 3.6041 3.6041 3.6347 3.6347 3.6590 3.6590 3.8133 3.8133 3.8575 3.8575 3.9942 3.9942 4.0751 4.0751 4.1327 4.1327 4.1664 4.1664 4.2547 4.2547 4.2941 4.2941 4.3247 4.3247 4.3778 4.3778 4.9519 4.9519 5.0025 5.0025 5.1333 5.1333 5.3226 5.3226 9.6479 9.6479 10.3605 10.3605 10.6979 10.6979 11.5124 11.5124 11.5177 11.5177 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6996 0.6996 0.0327 0.0327 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12071 PWs) bands (ev): -18.3543 -18.3543 -18.2371 -18.2371 -18.1594 -18.1594 -18.0867 -18.0867 -16.0549 -16.0549 -15.9623 -15.9623 -15.7918 -15.7918 -15.7708 -15.7708 -15.7561 -15.7561 -15.6983 -15.6983 -15.6877 -15.6877 -15.6119 -15.6119 -15.1837 -15.1837 -15.1592 -15.1592 -15.1509 -15.1509 -15.1366 -15.1366 -6.2179 -6.2179 -5.8954 -5.8954 -5.5212 -5.5212 -5.5008 -5.5008 -4.0192 -4.0192 -3.9346 -3.9346 -3.5051 -3.5051 -3.4624 -3.4624 -3.4569 -3.4569 -3.3601 -3.3601 -3.3358 -3.3358 -3.2492 -3.2492 -3.2181 -3.2181 -3.1021 -3.1021 -2.7807 -2.7807 -2.7042 -2.7042 -1.5361 -1.5361 -1.3677 -1.3677 -1.3361 -1.3361 -1.1707 -1.1707 -1.1063 -1.1063 -0.9977 -0.9977 -0.8538 -0.8538 -0.8189 -0.8189 -0.6037 -0.6037 -0.5334 -0.5334 -0.4574 -0.4574 -0.3950 -0.3950 -0.3309 -0.3309 -0.2355 -0.2355 -0.1074 -0.1074 -0.0300 -0.0300 0.1020 0.1020 0.1968 0.1968 0.3200 0.3200 0.3255 0.3255 0.7066 0.7066 0.8472 0.8472 0.9430 0.9430 1.1552 1.1552 1.2225 1.2225 1.3033 1.3033 1.3941 1.3941 1.5137 1.5137 1.7620 1.7620 1.8375 1.8375 1.8985 1.8985 1.9474 1.9474 3.4254 3.4254 3.5154 3.5154 3.6611 3.6611 3.6768 3.6768 3.7132 3.7132 3.7414 3.7414 3.7683 3.7683 3.8450 3.8450 3.9372 3.9372 4.0325 4.0325 4.0615 4.0615 4.1281 4.1281 4.2608 4.2608 4.3833 4.3833 4.4695 4.4695 4.5437 4.5437 4.8188 4.8188 5.0594 5.0594 5.1451 5.1451 5.4212 5.4212 8.6471 8.6471 9.8334 9.8334 11.0197 11.0197 11.1773 11.1773 11.5509 11.5509 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.8638 0.8638 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3111 ( 12069 PWs) bands (ev): -18.3114 -18.3114 -18.2275 -18.2275 -18.1863 -18.1863 -18.1244 -18.1244 -15.9880 -15.9880 -15.9247 -15.9247 -15.8297 -15.8297 -15.8046 -15.8046 -15.7659 -15.7659 -15.7410 -15.7410 -15.6443 -15.6443 -15.6176 -15.6176 -15.1816 -15.1816 -15.1686 -15.1686 -15.1473 -15.1473 -15.1397 -15.1397 -6.0858 -6.0858 -5.8718 -5.8718 -5.6602 -5.6602 -5.5924 -5.5924 -3.9341 -3.9341 -3.8477 -3.8477 -3.5832 -3.5832 -3.5049 -3.5049 -3.4741 -3.4741 -3.3913 -3.3913 -3.2872 -3.2872 -3.2361 -3.2361 -3.1876 -3.1876 -3.1358 -3.1358 -2.7759 -2.7759 -2.7337 -2.7337 -1.5141 -1.5141 -1.4291 -1.4291 -1.2809 -1.2809 -1.2016 -1.2016 -1.0237 -1.0237 -0.9660 -0.9660 -0.8509 -0.8509 -0.8153 -0.8153 -0.6746 -0.6746 -0.5878 -0.5878 -0.5080 -0.5080 -0.4092 -0.4092 -0.2429 -0.2429 -0.1983 -0.1983 -0.1058 -0.1058 0.1148 0.1148 0.1266 0.1266 0.1986 0.1986 0.2855 0.2855 0.3622 0.3622 0.7503 0.7503 0.8523 0.8523 0.9376 0.9376 1.0161 1.0161 1.2217 1.2217 1.3397 1.3397 1.3566 1.3566 1.4664 1.4664 1.7692 1.7692 1.8198 1.8198 1.8394 1.8394 1.9058 1.9058 3.4524 3.4524 3.4982 3.4982 3.6544 3.6544 3.6916 3.6916 3.7141 3.7141 3.7606 3.7606 3.7907 3.7907 3.8343 3.8343 3.9861 3.9861 4.0565 4.0565 4.0817 4.0817 4.1342 4.1342 4.3204 4.3204 4.3996 4.3996 4.4218 4.4218 4.4875 4.4875 4.8397 4.8397 4.9637 4.9637 5.1905 5.1905 5.3314 5.3314 9.0367 9.0367 9.9740 9.9740 10.1419 10.1419 10.8362 10.8362 11.9377 11.9381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9017 0.9017 0.5905 0.5905 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730-0.1594 ( 12063 PWs) bands (ev): -18.3260 -18.3260 -18.2268 -18.2268 -18.1628 -18.1628 -18.1003 -18.1003 -16.0616 -16.0616 -15.9660 -15.9660 -15.7989 -15.7989 -15.7765 -15.7765 -15.7557 -15.7557 -15.7040 -15.7040 -15.6880 -15.6880 -15.6109 -15.6109 -15.1937 -15.1937 -15.1810 -15.1810 -15.1431 -15.1431 -15.1305 -15.1305 -6.1220 -6.1220 -5.8820 -5.8820 -5.4880 -5.4880 -5.4634 -5.4634 -4.0455 -4.0455 -3.9322 -3.9322 -3.4973 -3.4973 -3.4773 -3.4773 -3.4529 -3.4529 -3.3886 -3.3886 -3.3565 -3.3565 -3.3202 -3.3202 -3.2327 -3.2327 -3.1689 -3.1689 -2.8571 -2.8571 -2.7325 -2.7325 -1.5375 -1.5375 -1.3528 -1.3528 -1.3380 -1.3380 -1.1942 -1.1942 -1.0697 -1.0697 -0.9997 -0.9997 -0.8176 -0.8176 -0.7645 -0.7645 -0.5979 -0.5979 -0.5472 -0.5472 -0.4357 -0.4357 -0.3020 -0.3020 -0.2251 -0.2251 -0.2141 -0.2141 -0.1055 -0.1055 0.0061 0.0061 0.0921 0.0921 0.2295 0.2295 0.2940 0.2940 0.4014 0.4014 0.6755 0.6755 0.8413 0.8413 0.8746 0.8746 1.0570 1.0570 1.2390 1.2390 1.3287 1.3287 1.4296 1.4296 1.5353 1.5353 1.7161 1.7161 1.7922 1.7922 1.8476 1.8476 1.9336 1.9336 3.4593 3.4593 3.4815 3.4815 3.6167 3.6167 3.6670 3.6670 3.7016 3.7016 3.7373 3.7373 3.7661 3.7661 3.8330 3.8330 3.9701 3.9701 4.0414 4.0414 4.0983 4.0983 4.1854 4.1854 4.2930 4.2930 4.3337 4.3337 4.3806 4.3806 4.4106 4.4106 4.8726 4.8726 5.0588 5.0588 5.1388 5.1388 5.4083 5.4083 9.0254 9.0254 10.1075 10.1075 10.7422 10.7422 11.2849 11.2849 11.6210 11.6210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9653 0.9653 0.2986 0.2986 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2730 0.1517 ( 12063 PWs) bands (ev): -18.3177 -18.3177 -18.2166 -18.2166 -18.1787 -18.1787 -18.1069 -18.1069 -16.0059 -16.0059 -15.9364 -15.9364 -15.8358 -15.8358 -15.8123 -15.8123 -15.7622 -15.7622 -15.7446 -15.7446 -15.6476 -15.6476 -15.6252 -15.6252 -15.1859 -15.1859 -15.1675 -15.1675 -15.1512 -15.1512 -15.1327 -15.1327 -6.0307 -6.0307 -5.8582 -5.8582 -5.5973 -5.5973 -5.5064 -5.5064 -3.9576 -3.9576 -3.8706 -3.8706 -3.6089 -3.6089 -3.5077 -3.5077 -3.4750 -3.4750 -3.3658 -3.3658 -3.3364 -3.3364 -3.2831 -3.2831 -3.2336 -3.2336 -3.1890 -3.1890 -2.8539 -2.8539 -2.7979 -2.7979 -1.4846 -1.4846 -1.4129 -1.4129 -1.2823 -1.2823 -1.1675 -1.1675 -1.0075 -1.0075 -0.9647 -0.9647 -0.8774 -0.8774 -0.7877 -0.7877 -0.6518 -0.6518 -0.5080 -0.5080 -0.4182 -0.4182 -0.3194 -0.3194 -0.2886 -0.2886 -0.2564 -0.2564 -0.1333 -0.1333 0.0400 0.0400 0.1735 0.1735 0.2705 0.2705 0.2833 0.2833 0.3334 0.3334 0.7121 0.7121 0.8667 0.8667 0.9366 0.9366 1.0606 1.0606 1.2023 1.2023 1.3026 1.3026 1.3751 1.3751 1.5335 1.5335 1.7338 1.7338 1.8338 1.8338 1.8842 1.8842 1.8935 1.8935 3.4288 3.4288 3.5122 3.5122 3.5991 3.5991 3.6333 3.6333 3.6509 3.6509 3.7218 3.7218 3.7816 3.7816 3.8979 3.8979 4.0004 4.0004 4.0852 4.0852 4.1186 4.1186 4.1752 4.1752 4.2290 4.2290 4.3121 4.3121 4.3868 4.3868 4.4593 4.4593 4.8795 4.8795 5.0290 5.0290 5.1711 5.1711 5.3286 5.3286 9.0356 9.0356 10.1150 10.1150 10.7092 10.7092 11.3783 11.3783 11.6551 11.6551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.5266 0.5266 0.0872 0.0872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2730-0.4705 ( 12065 PWs) bands (ev): -18.2619 -18.2619 -18.2448 -18.2448 -18.1662 -18.1662 -18.1542 -18.1542 -15.9941 -15.9941 -15.9330 -15.9330 -15.8306 -15.8306 -15.8115 -15.8115 -15.7753 -15.7753 -15.7375 -15.7375 -15.6510 -15.6510 -15.6147 -15.6147 -15.1984 -15.1984 -15.1739 -15.1739 -15.1444 -15.1444 -15.1354 -15.1354 -5.9869 -5.9869 -5.8276 -5.8276 -5.6861 -5.6861 -5.5286 -5.5286 -3.9454 -3.9454 -3.8316 -3.8316 -3.6310 -3.6310 -3.5409 -3.5409 -3.4772 -3.4772 -3.3856 -3.3856 -3.2939 -3.2939 -3.2684 -3.2684 -3.2445 -3.2445 -3.1834 -3.1834 -2.8461 -2.8461 -2.7764 -2.7764 -1.5266 -1.5266 -1.4033 -1.4033 -1.2887 -1.2887 -1.2156 -1.2156 -0.9990 -0.9990 -0.9417 -0.9417 -0.8122 -0.8122 -0.7180 -0.7180 -0.7051 -0.7051 -0.6740 -0.6740 -0.3918 -0.3918 -0.3497 -0.3497 -0.2244 -0.2244 -0.1928 -0.1928 0.0057 0.0057 0.0654 0.0654 0.1846 0.1846 0.2021 0.2021 0.3064 0.3064 0.3657 0.3657 0.7488 0.7488 0.8625 0.8625 0.8793 0.8793 0.9845 0.9845 1.2460 1.2460 1.2935 1.2935 1.3904 1.3904 1.4345 1.4345 1.7357 1.7357 1.7730 1.7730 1.8345 1.8345 1.9006 1.9006 3.4455 3.4455 3.5043 3.5043 3.6017 3.6017 3.6494 3.6494 3.6787 3.6787 3.7326 3.7326 3.8011 3.8011 3.8643 3.8643 4.0383 4.0383 4.0814 4.0814 4.1503 4.1503 4.1892 4.1892 4.2225 4.2225 4.3104 4.3104 4.3808 4.3808 4.4529 4.4529 4.9140 4.9140 4.9490 4.9490 5.1793 5.1793 5.2998 5.2998 9.6722 9.6722 9.7156 9.7156 10.6127 10.6127 10.6518 10.6518 11.6626 11.6627 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.5958 0.5958 0.0092 0.0092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5460-0.3188 ( 12039 PWs) bands (ev): -18.2666 -18.2666 -18.2067 -18.2067 -18.1721 -18.1721 -18.1351 -18.1351 -16.0741 -16.0741 -15.9736 -15.9736 -15.8146 -15.8146 -15.7790 -15.7790 -15.7547 -15.7547 -15.7162 -15.7162 -15.6880 -15.6880 -15.6091 -15.6091 -15.2223 -15.2223 -15.1716 -15.1716 -15.1512 -15.1512 -15.1300 -15.1300 -5.9481 -5.9481 -5.8677 -5.8677 -5.4441 -5.4441 -5.3893 -5.3893 -4.0548 -4.0548 -3.9378 -3.9378 -3.5764 -3.5764 -3.5370 -3.5370 -3.4850 -3.4850 -3.4117 -3.4117 -3.3781 -3.3781 -3.3389 -3.3389 -3.2852 -3.2852 -3.2474 -3.2474 -2.9452 -2.9452 -2.7743 -2.7743 -1.5613 -1.5613 -1.3652 -1.3652 -1.3096 -1.3096 -1.2428 -1.2428 -1.0471 -1.0471 -1.0091 -1.0091 -0.7824 -0.7824 -0.7604 -0.7604 -0.5701 -0.5701 -0.5168 -0.5168 -0.3472 -0.3472 -0.2028 -0.2028 -0.1201 -0.1201 -0.0751 -0.0751 -0.0064 -0.0064 0.0441 0.0441 0.0568 0.0568 0.2761 0.2761 0.3276 0.3276 0.4060 0.4060 0.7383 0.7383 0.8272 0.8272 0.8976 0.8976 0.9737 0.9737 1.1452 1.1452 1.1654 1.1654 1.4615 1.4615 1.5125 1.5125 1.6906 1.6906 1.7434 1.7434 1.8552 1.8552 1.9029 1.9029 3.4415 3.4415 3.4874 3.4874 3.5573 3.5573 3.5783 3.5783 3.6773 3.6773 3.7075 3.7075 3.7730 3.7730 3.8035 3.8035 3.9844 3.9844 4.0349 4.0349 4.1705 4.1705 4.2079 4.2079 4.2757 4.2757 4.3141 4.3141 4.3359 4.3359 4.3818 4.3818 4.9225 4.9225 5.0394 5.0394 5.1234 5.1234 5.3584 5.3584 9.9760 9.9760 10.7002 10.7002 10.8195 10.8195 11.1149 11.1150 11.1852 11.1853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9782 0.9782 0.0021 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5460-0.0077 ( 12061 PWs) bands (ev): -18.2799 -18.2799 -18.2286 -18.2286 -18.1514 -18.1514 -18.1190 -18.1190 -16.0235 -16.0235 -15.9533 -15.9533 -15.8395 -15.8395 -15.8208 -15.8208 -15.7702 -15.7702 -15.7434 -15.7434 -15.6576 -15.6576 -15.6276 -15.6276 -15.1955 -15.1955 -15.1762 -15.1762 -15.1479 -15.1479 -15.1324 -15.1324 -5.8517 -5.8517 -5.7921 -5.7921 -5.5620 -5.5620 -5.4747 -5.4747 -3.9761 -3.9761 -3.8984 -3.8984 -3.5741 -3.5741 -3.5224 -3.5224 -3.4416 -3.4416 -3.4355 -3.4355 -3.4066 -3.4066 -3.3935 -3.3935 -3.2886 -3.2886 -3.2647 -3.2647 -2.9533 -2.9533 -2.8623 -2.8623 -1.4788 -1.4788 -1.3920 -1.3920 -1.2895 -1.2895 -1.1871 -1.1871 -0.9979 -0.9979 -0.9425 -0.9425 -0.8564 -0.8564 -0.8047 -0.8047 -0.5998 -0.5998 -0.5220 -0.5220 -0.2856 -0.2856 -0.2232 -0.2232 -0.1650 -0.1650 -0.1051 -0.1051 -0.0799 -0.0799 -0.0089 -0.0089 0.1377 0.1377 0.2402 0.2402 0.3050 0.3050 0.3521 0.3521 0.7527 0.7527 0.8670 0.8670 0.8948 0.8948 0.9752 0.9752 1.1546 1.1546 1.2204 1.2204 1.4829 1.4829 1.5360 1.5360 1.7251 1.7251 1.7926 1.7926 1.8844 1.8844 1.8940 1.8940 3.4592 3.4592 3.4670 3.4670 3.5477 3.5477 3.5876 3.5876 3.6153 3.6153 3.6540 3.6540 3.7876 3.7876 3.8186 3.8186 4.0443 4.0443 4.0807 4.0807 4.1456 4.1456 4.1716 4.1716 4.2525 4.2525 4.2897 4.2897 4.3451 4.3451 4.3634 4.3634 4.9532 4.9532 5.0490 5.0490 5.1523 5.1523 5.2976 5.2976 9.7186 9.7186 10.6032 10.6032 10.8339 10.8339 11.4104 11.4104 11.5083 11.5083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.6079 0.6079 0.0129 0.0129 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5460-0.6299 ( 12064 PWs) bands (ev): -18.2449 -18.2449 -18.2309 -18.2309 -18.1628 -18.1628 -18.1446 -18.1446 -16.0164 -16.0164 -15.9523 -15.9523 -15.8372 -15.8372 -15.8200 -15.8200 -15.7765 -15.7765 -15.7402 -15.7402 -15.6596 -15.6596 -15.6205 -15.6205 -15.2067 -15.2067 -15.1717 -15.1717 -15.1473 -15.1473 -15.1349 -15.1349 -5.8392 -5.8392 -5.7898 -5.7898 -5.5653 -5.5653 -5.5034 -5.5034 -3.9605 -3.9605 -3.8643 -3.8643 -3.6518 -3.6518 -3.5523 -3.5523 -3.4986 -3.4986 -3.3947 -3.3947 -3.3601 -3.3601 -3.3457 -3.3457 -3.2982 -3.2982 -3.2608 -3.2608 -2.9432 -2.9432 -2.8549 -2.8549 -1.5114 -1.5114 -1.3842 -1.3842 -1.2994 -1.2994 -1.2082 -1.2082 -0.9604 -0.9604 -0.9548 -0.9548 -0.8295 -0.8295 -0.8046 -0.8046 -0.6199 -0.6199 -0.5704 -0.5704 -0.3063 -0.3063 -0.2170 -0.2170 -0.1320 -0.1320 -0.0582 -0.0582 -0.0223 -0.0223 0.0017 0.0017 0.0858 0.0858 0.2975 0.2975 0.3143 0.3143 0.3547 0.3547 0.8059 0.8059 0.8234 0.8234 0.9150 0.9150 0.9862 0.9862 1.1340 1.1340 1.1936 1.1936 1.4150 1.4150 1.5019 1.5019 1.7429 1.7429 1.7642 1.7642 1.8721 1.8721 1.8828 1.8828 3.4332 3.4332 3.4949 3.4949 3.5537 3.5537 3.5722 3.5722 3.6098 3.6098 3.6582 3.6582 3.7986 3.7986 3.8541 3.8541 4.0147 4.0147 4.0730 4.0730 4.1733 4.1733 4.2172 4.2172 4.2603 4.2603 4.3114 4.3114 4.3205 4.3205 4.3655 4.3655 4.9807 4.9807 4.9951 4.9951 5.1631 5.1631 5.2611 5.2611 10.0099 10.0099 10.6100 10.6100 10.8389 10.8389 10.9258 10.9258 11.2894 11.2894 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.7313 0.7313 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3111 ( 12069 PWs) bands (ev): -18.3114 -18.3114 -18.2275 -18.2275 -18.1863 -18.1863 -18.1244 -18.1244 -15.9880 -15.9880 -15.9246 -15.9246 -15.8297 -15.8297 -15.8047 -15.8047 -15.7658 -15.7658 -15.7410 -15.7410 -15.6443 -15.6443 -15.6176 -15.6176 -15.1816 -15.1816 -15.1686 -15.1686 -15.1473 -15.1473 -15.1397 -15.1397 -6.0858 -6.0858 -5.8718 -5.8718 -5.6602 -5.6602 -5.5924 -5.5924 -3.9341 -3.9341 -3.8478 -3.8478 -3.5831 -3.5831 -3.5049 -3.5049 -3.4741 -3.4741 -3.3913 -3.3913 -3.2872 -3.2872 -3.2362 -3.2362 -3.1876 -3.1876 -3.1358 -3.1358 -2.7760 -2.7760 -2.7337 -2.7337 -1.5140 -1.5140 -1.4291 -1.4291 -1.2809 -1.2809 -1.2016 -1.2016 -1.0237 -1.0237 -0.9659 -0.9659 -0.8509 -0.8509 -0.8153 -0.8153 -0.6746 -0.6746 -0.5878 -0.5878 -0.5080 -0.5080 -0.4092 -0.4092 -0.2429 -0.2429 -0.1983 -0.1983 -0.1058 -0.1058 0.1148 0.1148 0.1266 0.1266 0.1986 0.1986 0.2855 0.2855 0.3622 0.3622 0.7502 0.7502 0.8523 0.8523 0.9376 0.9376 1.0161 1.0161 1.2217 1.2217 1.3396 1.3396 1.3566 1.3566 1.4664 1.4664 1.7692 1.7692 1.8198 1.8198 1.8394 1.8394 1.9058 1.9058 3.4524 3.4524 3.4982 3.4982 3.6544 3.6544 3.6916 3.6916 3.7141 3.7141 3.7606 3.7606 3.7907 3.7907 3.8343 3.8343 3.9861 3.9861 4.0565 4.0565 4.0817 4.0817 4.1342 4.1342 4.3204 4.3204 4.3996 4.3996 4.4218 4.4218 4.4875 4.4875 4.8397 4.8397 4.9637 4.9637 5.1905 5.1905 5.3314 5.3314 9.0367 9.0367 9.9739 9.9739 10.1419 10.1419 10.8362 10.8362 11.9374 11.9375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9018 0.9018 0.5906 0.5906 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2730 0.1594 ( 12063 PWs) bands (ev): -18.3260 -18.3260 -18.2268 -18.2268 -18.1628 -18.1628 -18.1003 -18.1003 -16.0616 -16.0616 -15.9660 -15.9660 -15.7989 -15.7989 -15.7765 -15.7765 -15.7556 -15.7556 -15.7041 -15.7041 -15.6880 -15.6880 -15.6109 -15.6109 -15.1938 -15.1938 -15.1810 -15.1810 -15.1431 -15.1431 -15.1305 -15.1305 -6.1220 -6.1220 -5.8820 -5.8820 -5.4880 -5.4880 -5.4634 -5.4634 -4.0455 -4.0455 -3.9322 -3.9322 -3.4973 -3.4973 -3.4774 -3.4774 -3.4529 -3.4529 -3.3886 -3.3886 -3.3565 -3.3565 -3.3202 -3.3202 -3.2328 -3.2328 -3.1689 -3.1689 -2.8571 -2.8571 -2.7325 -2.7325 -1.5375 -1.5375 -1.3528 -1.3528 -1.3380 -1.3380 -1.1942 -1.1942 -1.0697 -1.0697 -0.9997 -0.9997 -0.8176 -0.8176 -0.7645 -0.7645 -0.5979 -0.5979 -0.5472 -0.5472 -0.4357 -0.4357 -0.3020 -0.3020 -0.2251 -0.2251 -0.2141 -0.2141 -0.1055 -0.1055 0.0061 0.0061 0.0920 0.0920 0.2295 0.2295 0.2940 0.2940 0.4014 0.4014 0.6756 0.6756 0.8412 0.8412 0.8746 0.8746 1.0570 1.0570 1.2390 1.2390 1.3287 1.3287 1.4296 1.4296 1.5353 1.5353 1.7161 1.7161 1.7922 1.7922 1.8476 1.8476 1.9336 1.9336 3.4593 3.4593 3.4815 3.4815 3.6167 3.6167 3.6670 3.6670 3.7016 3.7016 3.7373 3.7373 3.7661 3.7661 3.8330 3.8330 3.9701 3.9701 4.0414 4.0414 4.0983 4.0983 4.1854 4.1854 4.2930 4.2930 4.3337 4.3337 4.3806 4.3806 4.4106 4.4106 4.8726 4.8726 5.0588 5.0588 5.1388 5.1388 5.4083 5.4083 9.0254 9.0254 10.1075 10.1075 10.7422 10.7422 11.2849 11.2850 11.6209 11.6209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9653 0.9653 0.2987 0.2987 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2730-0.1517 ( 12063 PWs) bands (ev): -18.3177 -18.3177 -18.2166 -18.2166 -18.1787 -18.1787 -18.1069 -18.1069 -16.0059 -16.0059 -15.9364 -15.9364 -15.8358 -15.8358 -15.8124 -15.8124 -15.7622 -15.7622 -15.7446 -15.7446 -15.6476 -15.6476 -15.6252 -15.6252 -15.1859 -15.1859 -15.1676 -15.1676 -15.1511 -15.1511 -15.1327 -15.1327 -6.0307 -6.0307 -5.8582 -5.8582 -5.5973 -5.5973 -5.5064 -5.5064 -3.9576 -3.9576 -3.8706 -3.8706 -3.6089 -3.6089 -3.5077 -3.5077 -3.4750 -3.4750 -3.3658 -3.3658 -3.3364 -3.3364 -3.2831 -3.2831 -3.2336 -3.2336 -3.1890 -3.1890 -2.8539 -2.8539 -2.7979 -2.7979 -1.4846 -1.4846 -1.4129 -1.4129 -1.2823 -1.2823 -1.1676 -1.1676 -1.0075 -1.0075 -0.9647 -0.9647 -0.8774 -0.8774 -0.7877 -0.7877 -0.6518 -0.6518 -0.5080 -0.5080 -0.4182 -0.4182 -0.3194 -0.3194 -0.2886 -0.2886 -0.2564 -0.2564 -0.1333 -0.1333 0.0400 0.0400 0.1735 0.1735 0.2705 0.2705 0.2833 0.2833 0.3334 0.3334 0.7121 0.7121 0.8667 0.8667 0.9366 0.9366 1.0606 1.0606 1.2023 1.2023 1.3026 1.3026 1.3751 1.3751 1.5335 1.5335 1.7338 1.7338 1.8338 1.8338 1.8842 1.8842 1.8935 1.8935 3.4288 3.4288 3.5122 3.5122 3.5992 3.5992 3.6333 3.6333 3.6509 3.6509 3.7218 3.7218 3.7816 3.7816 3.8979 3.8979 4.0004 4.0004 4.0852 4.0852 4.1186 4.1186 4.1752 4.1752 4.2290 4.2290 4.3121 4.3121 4.3868 4.3868 4.4593 4.4593 4.8794 4.8794 5.0290 5.0290 5.1711 5.1711 5.3286 5.3286 9.0356 9.0356 10.1150 10.1150 10.7092 10.7092 11.3783 11.3784 11.6551 11.6551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.5267 0.5267 0.0872 0.0872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2730 0.4705 ( 12065 PWs) bands (ev): -18.2619 -18.2619 -18.2448 -18.2448 -18.1662 -18.1662 -18.1542 -18.1542 -15.9941 -15.9941 -15.9330 -15.9330 -15.8306 -15.8306 -15.8115 -15.8115 -15.7753 -15.7753 -15.7374 -15.7374 -15.6510 -15.6510 -15.6147 -15.6147 -15.1984 -15.1984 -15.1739 -15.1739 -15.1444 -15.1444 -15.1354 -15.1354 -5.9869 -5.9869 -5.8276 -5.8276 -5.6861 -5.6861 -5.5286 -5.5286 -3.9454 -3.9454 -3.8315 -3.8315 -3.6310 -3.6310 -3.5409 -3.5409 -3.4772 -3.4772 -3.3856 -3.3856 -3.2939 -3.2939 -3.2684 -3.2684 -3.2445 -3.2445 -3.1834 -3.1834 -2.8461 -2.8461 -2.7764 -2.7764 -1.5266 -1.5266 -1.4033 -1.4033 -1.2887 -1.2887 -1.2156 -1.2156 -0.9990 -0.9990 -0.9417 -0.9417 -0.8122 -0.8122 -0.7180 -0.7180 -0.7051 -0.7051 -0.6740 -0.6740 -0.3918 -0.3918 -0.3497 -0.3497 -0.2244 -0.2244 -0.1928 -0.1928 0.0057 0.0057 0.0653 0.0653 0.1845 0.1845 0.2021 0.2021 0.3064 0.3064 0.3657 0.3657 0.7488 0.7488 0.8625 0.8625 0.8793 0.8793 0.9845 0.9845 1.2460 1.2460 1.2935 1.2935 1.3904 1.3904 1.4345 1.4345 1.7356 1.7356 1.7730 1.7730 1.8345 1.8345 1.9006 1.9006 3.4454 3.4454 3.5043 3.5043 3.6017 3.6017 3.6494 3.6494 3.6787 3.6787 3.7326 3.7326 3.8012 3.8012 3.8643 3.8643 4.0383 4.0383 4.0814 4.0814 4.1503 4.1503 4.1892 4.1892 4.2225 4.2225 4.3104 4.3104 4.3808 4.3808 4.4529 4.4529 4.9140 4.9140 4.9490 4.9490 5.1793 5.1793 5.2998 5.2998 9.6722 9.6722 9.7156 9.7156 10.6127 10.6127 10.6518 10.6518 11.6625 11.6626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.5958 0.5958 0.0092 0.0092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5460 0.3188 ( 12039 PWs) bands (ev): -18.2666 -18.2666 -18.2067 -18.2067 -18.1721 -18.1721 -18.1351 -18.1351 -16.0741 -16.0741 -15.9736 -15.9736 -15.8146 -15.8146 -15.7790 -15.7790 -15.7547 -15.7547 -15.7162 -15.7162 -15.6880 -15.6880 -15.6091 -15.6091 -15.2223 -15.2223 -15.1716 -15.1716 -15.1512 -15.1512 -15.1300 -15.1300 -5.9481 -5.9481 -5.8677 -5.8677 -5.4441 -5.4441 -5.3893 -5.3893 -4.0548 -4.0548 -3.9378 -3.9378 -3.5764 -3.5764 -3.5370 -3.5370 -3.4850 -3.4850 -3.4117 -3.4117 -3.3781 -3.3781 -3.3389 -3.3389 -3.2852 -3.2852 -3.2474 -3.2474 -2.9452 -2.9452 -2.7743 -2.7743 -1.5613 -1.5613 -1.3652 -1.3652 -1.3096 -1.3096 -1.2428 -1.2428 -1.0471 -1.0471 -1.0091 -1.0091 -0.7824 -0.7824 -0.7604 -0.7604 -0.5701 -0.5701 -0.5168 -0.5168 -0.3473 -0.3473 -0.2028 -0.2028 -0.1201 -0.1201 -0.0751 -0.0751 -0.0064 -0.0064 0.0441 0.0441 0.0568 0.0568 0.2761 0.2761 0.3276 0.3276 0.4060 0.4060 0.7383 0.7383 0.8272 0.8272 0.8976 0.8976 0.9737 0.9737 1.1452 1.1452 1.1654 1.1654 1.4616 1.4616 1.5125 1.5125 1.6906 1.6906 1.7434 1.7434 1.8551 1.8551 1.9029 1.9029 3.4415 3.4415 3.4874 3.4874 3.5573 3.5573 3.5783 3.5783 3.6773 3.6773 3.7075 3.7075 3.7730 3.7730 3.8035 3.8035 3.9844 3.9844 4.0349 4.0349 4.1705 4.1705 4.2079 4.2079 4.2756 4.2756 4.3141 4.3141 4.3359 4.3359 4.3818 4.3818 4.9225 4.9225 5.0394 5.0394 5.1234 5.1234 5.3584 5.3584 9.9760 9.9760 10.7002 10.7002 10.8195 10.8195 11.1149 11.1150 11.1853 11.1854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9782 0.9782 0.0021 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5460 0.0077 ( 12061 PWs) bands (ev): -18.2799 -18.2799 -18.2286 -18.2286 -18.1514 -18.1514 -18.1190 -18.1190 -16.0235 -16.0235 -15.9533 -15.9533 -15.8395 -15.8395 -15.8209 -15.8209 -15.7701 -15.7701 -15.7435 -15.7435 -15.6576 -15.6576 -15.6276 -15.6276 -15.1956 -15.1956 -15.1762 -15.1762 -15.1479 -15.1479 -15.1324 -15.1324 -5.8517 -5.8517 -5.7921 -5.7921 -5.5620 -5.5620 -5.4747 -5.4747 -3.9761 -3.9761 -3.8984 -3.8984 -3.5742 -3.5742 -3.5224 -3.5224 -3.4416 -3.4416 -3.4355 -3.4355 -3.4066 -3.4066 -3.3934 -3.3934 -3.2886 -3.2886 -3.2647 -3.2647 -2.9533 -2.9533 -2.8622 -2.8622 -1.4788 -1.4788 -1.3920 -1.3920 -1.2894 -1.2894 -1.1871 -1.1871 -0.9979 -0.9979 -0.9424 -0.9424 -0.8564 -0.8564 -0.8047 -0.8047 -0.5998 -0.5998 -0.5220 -0.5220 -0.2856 -0.2856 -0.2233 -0.2233 -0.1650 -0.1650 -0.1051 -0.1051 -0.0798 -0.0798 -0.0089 -0.0089 0.1377 0.1377 0.2402 0.2402 0.3050 0.3050 0.3521 0.3521 0.7527 0.7527 0.8670 0.8670 0.8948 0.8948 0.9752 0.9752 1.1545 1.1545 1.2205 1.2205 1.4829 1.4829 1.5360 1.5360 1.7251 1.7251 1.7927 1.7927 1.8844 1.8844 1.8940 1.8940 3.4592 3.4592 3.4670 3.4670 3.5477 3.5477 3.5876 3.5876 3.6153 3.6153 3.6540 3.6540 3.7876 3.7876 3.8186 3.8186 4.0443 4.0443 4.0807 4.0807 4.1456 4.1456 4.1716 4.1716 4.2525 4.2525 4.2897 4.2897 4.3451 4.3451 4.3634 4.3634 4.9532 4.9532 5.0490 5.0490 5.1523 5.1523 5.2976 5.2976 9.7186 9.7186 10.6032 10.6032 10.8339 10.8339 11.4103 11.4103 11.5083 11.5084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.6078 0.6078 0.0129 0.0129 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5460 0.6299 ( 12064 PWs) bands (ev): -18.2449 -18.2449 -18.2309 -18.2309 -18.1628 -18.1628 -18.1446 -18.1446 -16.0163 -16.0163 -15.9523 -15.9523 -15.8372 -15.8372 -15.8199 -15.8199 -15.7766 -15.7766 -15.7402 -15.7402 -15.6596 -15.6596 -15.6205 -15.6205 -15.2067 -15.2067 -15.1717 -15.1717 -15.1473 -15.1473 -15.1348 -15.1348 -5.8392 -5.8392 -5.7898 -5.7898 -5.5653 -5.5653 -5.5034 -5.5034 -3.9605 -3.9605 -3.8642 -3.8642 -3.6519 -3.6519 -3.5523 -3.5523 -3.4986 -3.4986 -3.3947 -3.3947 -3.3601 -3.3601 -3.3457 -3.3457 -3.2981 -3.2981 -3.2608 -3.2608 -2.9432 -2.9432 -2.8549 -2.8549 -1.5114 -1.5114 -1.3842 -1.3842 -1.2994 -1.2994 -1.2082 -1.2082 -0.9604 -0.9604 -0.9548 -0.9548 -0.8295 -0.8295 -0.8046 -0.8046 -0.6199 -0.6199 -0.5704 -0.5704 -0.3063 -0.3063 -0.2170 -0.2170 -0.1320 -0.1320 -0.0582 -0.0582 -0.0223 -0.0223 0.0017 0.0017 0.0858 0.0858 0.2975 0.2975 0.3143 0.3143 0.3547 0.3547 0.8059 0.8059 0.8234 0.8234 0.9149 0.9149 0.9862 0.9862 1.1340 1.1340 1.1936 1.1936 1.4150 1.4150 1.5019 1.5019 1.7429 1.7429 1.7642 1.7642 1.8721 1.8721 1.8828 1.8828 3.4332 3.4332 3.4949 3.4949 3.5537 3.5537 3.5722 3.5722 3.6098 3.6098 3.6582 3.6582 3.7986 3.7986 3.8541 3.8541 4.0147 4.0147 4.0730 4.0730 4.1733 4.1733 4.2172 4.2172 4.2603 4.2603 4.3114 4.3114 4.3205 4.3205 4.3655 4.3655 4.9807 4.9807 4.9951 4.9951 5.1631 5.1631 5.2611 5.2611 10.0099 10.0099 10.6100 10.6100 10.8388 10.8388 10.9258 10.9258 11.2894 11.2895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.7313 0.7313 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0866 ev ! total energy = -819.83693597 Ry Harris-Foulkes estimate = -819.83693598 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.04263609 Ry hartree contribution = 310.51303564 Ry xc contribution = -261.05958739 Ry ewald contribution = -434.24628194 Ry smearing contrib. (-TS) = -0.00146619 Ry convergence has been achieved in 23 iterations Writing output data file FePO4.save init_run : 18.39s CPU 11.95s WALL ( 1 calls) electrons : 877.81s CPU 624.70s WALL ( 1 calls) Called by init_run: wfcinit : 15.81s CPU 10.24s WALL ( 1 calls) potinit : 0.31s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 684.26s CPU 521.77s WALL ( 23 calls) sum_band : 173.89s CPU 91.36s WALL ( 23 calls) v_of_rho : 0.99s CPU 0.52s WALL ( 24 calls) v_h : 0.04s CPU 0.02s WALL ( 24 calls) v_xc : 0.95s CPU 0.49s WALL ( 24 calls) newd : 17.70s CPU 10.54s WALL ( 24 calls) mix_rho : 1.05s CPU 0.56s WALL ( 23 calls) Called by c_bands: init_us_2 : 3.70s CPU 1.92s WALL ( 1081 calls) cegterg : 641.96s CPU 499.72s WALL ( 529 calls) Called by sum_band: sum_band:bec : 21.52s CPU 10.93s WALL ( 529 calls) addusdens : 9.25s CPU 5.98s WALL ( 23 calls) Called by *egterg: h_psi : 416.70s CPU 285.92s WALL ( 1905 calls) s_psi : 52.14s CPU 44.15s WALL ( 1905 calls) g_psi : 0.59s CPU 0.60s WALL ( 1353 calls) cdiaghg : 101.98s CPU 103.06s WALL ( 1882 calls) cegterg:over : 24.16s CPU 23.93s WALL ( 1353 calls) cegterg:upda : 18.93s CPU 18.69s WALL ( 1353 calls) cegterg:last : 8.28s CPU 8.30s WALL ( 529 calls) cdiaghg:chol : 6.32s CPU 6.76s WALL ( 1882 calls) cdiaghg:inve : 5.06s CPU 5.00s WALL ( 1882 calls) cdiaghg:para : 9.54s CPU 9.70s WALL ( 3764 calls) Called by h_psi: h_psi:vloc : 302.78s CPU 200.47s WALL ( 1905 calls) h_psi:vnl : 111.48s CPU 83.59s WALL ( 1905 calls) add_vuspsi : 56.10s CPU 42.57s WALL ( 1905 calls) General routines calbec : 94.47s CPU 60.93s WALL ( 2434 calls) fft : 2.50s CPU 1.29s WALL ( 728 calls) ffts : 0.17s CPU 0.09s WALL ( 188 calls) fftw : 369.87s CPU 231.36s WALL ( 1115868 calls) interpolate : 0.55s CPU 0.29s WALL ( 188 calls) Parallel routines fft_scatter : 146.89s CPU 98.63s WALL ( 1116784 calls) PWSCF : 15m 5.75s CPU 10m58.84s WALL This run was terminated on: 0:45:10 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=