Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:50:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 257 64 17 16123 1996 294 Max 258 65 18 16128 2039 298 Sum 18575 4661 1289 1161091 145619 21353 bravais-lattice index = 14 lattice parameter (alat) = 19.5376 a.u. unit-cell volume = 4256.3257 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 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)= 19.537550 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.644564 celldm(5)= -0.644564 celldm(6)= 0.289128 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.289128 0.957291 0.000000 ) a(3) = ( -0.644564 -0.478645 0.596185 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.302027 0.838666 ) b(2) = ( 0.000000 1.044615 0.838666 ) b(3) = ( 0.000000 0.000000 1.677333 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Cd 12.00 112.41100 Cd( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.3554361 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4786453 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.3554361 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4786453 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4193332), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8386664), wk = 0.0277778 k( 4) = ( 0.0000000 0.3482050 0.2795555), wk = 0.0555556 k( 5) = ( 0.0000000 0.3482050 0.6988886), wk = 0.0555556 k( 6) = ( 0.0000000 0.3482050 -0.5591109), wk = 0.0555556 k( 7) = ( 0.0000000 0.3482050 -0.1397777), wk = 0.0555556 k( 8) = ( 0.3333333 -0.1006757 0.2795555), wk = 0.0555556 k( 9) = ( 0.3333333 -0.1006757 0.6988886), wk = 0.0555556 k( 10) = ( 0.3333333 -0.1006757 -0.5591109), wk = 0.0555556 k( 11) = ( 0.3333333 -0.1006757 -0.1397777), wk = 0.0555556 k( 12) = ( 0.3333333 0.2475293 0.5591109), wk = 0.0555556 k( 13) = ( 0.3333333 0.2475293 0.9784441), wk = 0.0555556 k( 14) = ( 0.3333333 0.2475293 -0.2795555), wk = 0.0555556 k( 15) = ( 0.3333333 0.2475293 0.1397777), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4488807 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4488807 0.4193332), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4488807 -0.8386664), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 1161091 G-vectors FFT dimensions: ( 160, 160, 160) Smooth grid: 145619 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 514, 206) NL pseudopotentials 2.13 Mb ( 257, 544) Each V/rho on FFT grid 1.17 Mb ( 76800) Each G-vector array 0.12 Mb ( 16127) G-vector shells 0.06 Mb ( 7519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.46 Mb ( 514, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 3.42 Mb ( 544, 2, 206) Arrays for rho mixing 9.38 Mb ( 76800, 8) Initial potential from superposition of free atoms starting charge 171.90082, renormalised to 172.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 20.0 secs per-process dynamical memory: 119.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 6.8 total cpu time spent up to now is 127.9 secs total energy = -1304.16656609 Ry Harris-Foulkes estimate = -1304.64151147 Ry estimated scf accuracy < 0.60652227 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 6.3 total cpu time spent up to now is 200.9 secs total energy = -1303.90336302 Ry Harris-Foulkes estimate = -1305.12508800 Ry estimated scf accuracy < 4.08059836 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 5.8 total cpu time spent up to now is 259.9 secs total energy = -1304.45485533 Ry Harris-Foulkes estimate = -1304.57534181 Ry estimated scf accuracy < 0.40181961 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 300.9 secs total energy = -1304.51268361 Ry Harris-Foulkes estimate = -1304.51606223 Ry estimated scf accuracy < 0.01007605 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 8.3 total cpu time spent up to now is 376.9 secs total energy = -1304.51772358 Ry Harris-Foulkes estimate = -1304.51929845 Ry estimated scf accuracy < 0.00479708 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 3.8 total cpu time spent up to now is 419.5 secs total energy = -1304.51812597 Ry Harris-Foulkes estimate = -1304.51848125 Ry estimated scf accuracy < 0.00108633 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 464.9 secs total energy = -1304.51828161 Ry Harris-Foulkes estimate = -1304.51853777 Ry estimated scf accuracy < 0.00102735 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 2.2 total cpu time spent up to now is 503.9 secs total energy = -1304.51842128 Ry Harris-Foulkes estimate = -1304.51842633 Ry estimated scf accuracy < 0.00001733 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 5.4 total cpu time spent up to now is 564.6 secs total energy = -1304.51843313 Ry Harris-Foulkes estimate = -1304.51843784 Ry estimated scf accuracy < 0.00001535 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-09, avg # of iterations = 3.1 total cpu time spent up to now is 605.5 secs total energy = -1304.51843399 Ry Harris-Foulkes estimate = -1304.51843480 Ry estimated scf accuracy < 0.00000270 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.8 total cpu time spent up to now is 650.3 secs total energy = -1304.51843441 Ry Harris-Foulkes estimate = -1304.51843451 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 4.2 total cpu time spent up to now is 705.1 secs total energy = -1304.51843449 Ry Harris-Foulkes estimate = -1304.51843451 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 2.9 total cpu time spent up to now is 745.7 secs total energy = -1304.51843449 Ry Harris-Foulkes estimate = -1304.51843450 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-12, avg # of iterations = 4.0 total cpu time spent up to now is 792.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18275 PWs) bands (ev): -29.4559 -29.4559 -29.4483 -29.4483 -29.4480 -29.4480 -29.4471 -29.4471 -29.4452 -29.4452 -29.4436 -29.4436 -29.4419 -29.4419 -29.4409 -29.4409 -29.4054 -29.4054 -29.4037 -29.4037 -12.2578 -12.2578 -12.2554 -12.2554 -12.2486 -12.2486 -12.2470 -12.2470 -12.2407 -12.2407 -12.2374 -12.2374 -12.2362 -12.2362 -12.2348 -12.2348 -12.2189 -12.2189 -12.1617 -12.1617 -11.1615 -11.1615 -11.1544 -11.1544 -11.1434 -11.1434 -11.1433 -11.1433 -11.1340 -11.1340 -11.1257 -11.1257 -11.1222 -11.1222 -11.1186 -11.1186 -11.0982 -11.0982 -11.0944 -11.0944 -11.0906 -11.0906 -11.0738 -11.0738 -11.0711 -11.0711 -11.0559 -11.0559 -11.0453 -11.0453 -11.0422 -11.0422 -11.0253 -11.0253 -11.0079 -11.0079 -11.0016 -11.0016 -10.9991 -10.9991 -2.3854 -2.3854 -2.3653 -2.3653 -2.3124 -2.3124 -2.3024 -2.3024 -2.2973 -2.2973 -2.2882 -2.2882 -2.2880 -2.2880 -2.2753 -2.2753 -2.0717 -2.0717 -2.0698 -2.0698 -2.0488 -2.0488 -2.0465 -2.0465 -1.7026 -1.7026 -1.6882 -1.6882 -1.6580 -1.6580 -1.6397 -1.6397 -1.6292 -1.6292 -1.6137 -1.6137 -1.5743 -1.5743 -1.5633 -1.5633 -1.4806 -1.4806 -1.4660 -1.4660 -1.4478 -1.4478 -1.4297 -1.4297 -1.3843 -1.3843 -1.3842 -1.3842 -1.3685 -1.3685 -1.3625 -1.3625 -1.3510 -1.3510 -1.3510 -1.3510 1.3873 1.3873 2.4194 2.4194 3.0920 3.0920 3.3761 3.3761 3.8175 3.8175 3.8286 3.8286 4.7835 4.7835 5.2465 5.2465 5.3064 5.3064 5.3238 5.3238 5.7242 5.7242 5.9905 5.9905 6.1854 6.1854 6.2028 6.2028 6.2206 6.2206 6.6098 6.6098 6.9554 6.9554 7.0111 7.0111 7.0722 7.0722 7.3054 7.3054 7.3134 7.3134 7.3217 7.3217 7.4349 7.4349 7.4542 7.4542 7.8620 7.8620 7.8744 7.8744 7.9976 7.9976 8.1631 8.1631 8.1685 8.1685 8.3540 8.3540 8.3738 8.3738 8.4928 8.4928 8.7375 8.8703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4193 ( 18183 PWs) bands (ev): -29.4542 -29.4542 -29.4492 -29.4492 -29.4484 -29.4484 -29.4480 -29.4480 -29.4449 -29.4449 -29.4425 -29.4425 -29.4422 -29.4422 -29.4417 -29.4417 -29.4048 -29.4048 -29.4040 -29.4040 -12.2649 -12.2649 -12.2559 -12.2559 -12.2543 -12.2543 -12.2452 -12.2452 -12.2428 -12.2428 -12.2354 -12.2354 -12.2308 -12.2308 -12.2247 -12.2247 -12.2104 -12.2104 -12.1737 -12.1737 -11.1639 -11.1639 -11.1541 -11.1541 -11.1423 -11.1423 -11.1388 -11.1388 -11.1382 -11.1382 -11.1261 -11.1261 -11.1164 -11.1164 -11.1139 -11.1139 -11.1030 -11.1030 -11.0911 -11.0911 -11.0853 -11.0853 -11.0789 -11.0789 -11.0732 -11.0732 -11.0536 -11.0536 -11.0469 -11.0469 -11.0407 -11.0407 -11.0181 -11.0181 -11.0179 -11.0179 -11.0050 -11.0050 -11.0021 -11.0021 -2.3820 -2.3820 -2.3649 -2.3649 -2.3172 -2.3172 -2.3043 -2.3043 -2.3025 -2.3025 -2.2901 -2.2901 -2.2835 -2.2835 -2.2720 -2.2720 -2.0713 -2.0713 -2.0703 -2.0703 -2.0479 -2.0479 -2.0473 -2.0473 -1.7064 -1.7064 -1.6925 -1.6925 -1.6529 -1.6529 -1.6368 -1.6368 -1.6237 -1.6237 -1.6117 -1.6117 -1.5784 -1.5784 -1.5676 -1.5676 -1.4767 -1.4767 -1.4628 -1.4628 -1.4476 -1.4476 -1.4316 -1.4316 -1.3843 -1.3843 -1.3842 -1.3842 -1.3673 -1.3673 -1.3642 -1.3642 -1.3514 -1.3514 -1.3504 -1.3504 1.6455 1.6455 2.3000 2.3000 3.0822 3.0822 3.2012 3.2012 3.4839 3.4839 3.7823 3.7823 4.7989 4.7989 5.0643 5.0643 5.2101 5.2101 5.5046 5.5046 5.8439 5.8439 5.9731 5.9731 6.2848 6.2848 6.4545 6.4545 6.6401 6.6401 6.7437 6.7437 6.9674 6.9674 7.1250 7.1250 7.1724 7.1724 7.1995 7.1995 7.3464 7.3464 7.3746 7.3746 7.4510 7.4510 7.6121 7.6121 7.6601 7.6601 8.0459 8.0459 8.1056 8.1056 8.1306 8.1306 8.1755 8.1755 8.2229 8.2229 8.2456 8.2456 8.3682 8.3682 8.3758 8.3758 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8387 ( 18232 PWs) bands (ev): -29.4519 -29.4519 -29.4506 -29.4506 -29.4484 -29.4484 -29.4481 -29.4481 -29.4447 -29.4447 -29.4441 -29.4441 -29.4431 -29.4431 -29.4406 -29.4406 -29.4044 -29.4044 -29.4043 -29.4043 -12.2707 -12.2707 -12.2592 -12.2592 -12.2528 -12.2528 -12.2488 -12.2488 -12.2419 -12.2419 -12.2339 -12.2339 -12.2183 -12.2183 -12.2135 -12.2135 -12.2039 -12.2039 -12.1947 -12.1947 -11.1675 -11.1675 -11.1561 -11.1561 -11.1488 -11.1488 -11.1363 -11.1363 -11.1275 -11.1275 -11.1241 -11.1241 -11.1134 -11.1134 -11.1071 -11.1071 -11.0930 -11.0930 -11.0908 -11.0908 -11.0868 -11.0868 -11.0809 -11.0809 -11.0694 -11.0694 -11.0633 -11.0633 -11.0573 -11.0573 -11.0381 -11.0381 -11.0342 -11.0342 -11.0161 -11.0161 -11.0022 -11.0022 -10.9978 -10.9978 -2.3793 -2.3793 -2.3632 -2.3632 -2.3229 -2.3229 -2.3091 -2.3091 -2.3044 -2.3044 -2.2907 -2.2907 -2.2800 -2.2800 -2.2693 -2.2693 -2.0709 -2.0709 -2.0709 -2.0709 -2.0482 -2.0482 -2.0470 -2.0470 -1.7103 -1.7103 -1.6964 -1.6964 -1.6488 -1.6488 -1.6344 -1.6344 -1.6175 -1.6175 -1.6079 -1.6079 -1.5828 -1.5828 -1.5725 -1.5725 -1.4721 -1.4721 -1.4576 -1.4576 -1.4499 -1.4499 -1.4341 -1.4341 -1.3843 -1.3843 -1.3842 -1.3842 -1.3664 -1.3664 -1.3662 -1.3662 -1.3517 -1.3517 -1.3497 -1.3497 2.1241 2.1241 2.2024 2.2024 2.7446 2.7446 3.0654 3.0654 3.2524 3.2524 3.6181 3.6181 4.5230 4.5230 5.2533 5.2533 5.5394 5.5394 5.6122 5.6122 6.0023 6.0023 6.0814 6.0814 6.6074 6.6074 6.6419 6.6419 6.7158 6.7158 6.8829 6.8829 7.0107 7.0107 7.0152 7.0152 7.1393 7.1393 7.1579 7.1579 7.1591 7.1591 7.4613 7.4613 7.5008 7.5008 7.5652 7.5652 7.6547 7.6547 7.8095 7.8095 7.9364 7.9364 7.9441 7.9441 8.1338 8.1338 8.1982 8.1982 8.2287 8.2287 8.2468 8.2468 8.3134 8.3134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3482 0.2796 ( 18170 PWs) bands (ev): -29.4539 -29.4539 -29.4500 -29.4500 -29.4483 -29.4483 -29.4479 -29.4479 -29.4444 -29.4444 -29.4428 -29.4428 -29.4425 -29.4425 -29.4414 -29.4414 -29.4049 -29.4049 -29.4040 -29.4040 -12.2601 -12.2601 -12.2591 -12.2591 -12.2553 -12.2553 -12.2543 -12.2543 -12.2360 -12.2360 -12.2349 -12.2349 -12.2301 -12.2301 -12.2274 -12.2274 -12.2053 -12.2053 -12.1756 -12.1756 -11.1641 -11.1641 -11.1554 -11.1554 -11.1499 -11.1499 -11.1432 -11.1432 -11.1352 -11.1352 -11.1268 -11.1268 -11.1144 -11.1144 -11.1108 -11.1108 -11.1014 -11.1014 -11.0894 -11.0894 -11.0838 -11.0838 -11.0727 -11.0727 -11.0718 -11.0718 -11.0519 -11.0519 -11.0492 -11.0492 -11.0436 -11.0436 -11.0190 -11.0190 -11.0149 -11.0149 -11.0078 -11.0078 -11.0042 -11.0042 -2.3825 -2.3825 -2.3654 -2.3654 -2.3160 -2.3160 -2.3035 -2.3035 -2.3014 -2.3014 -2.2897 -2.2897 -2.2842 -2.2842 -2.2732 -2.2732 -2.0713 -2.0713 -2.0703 -2.0703 -2.0482 -2.0482 -2.0470 -2.0470 -1.7052 -1.7052 -1.6915 -1.6915 -1.6538 -1.6538 -1.6381 -1.6381 -1.6247 -1.6247 -1.6125 -1.6125 -1.5772 -1.5772 -1.5668 -1.5668 -1.4778 -1.4778 -1.4642 -1.4642 -1.4466 -1.4466 -1.4311 -1.4311 -1.3844 -1.3844 -1.3842 -1.3842 -1.3671 -1.3671 -1.3642 -1.3642 -1.3511 -1.3511 -1.3510 -1.3510 1.6613 1.6613 2.2232 2.2232 3.0322 3.0322 3.1501 3.1501 3.7169 3.7169 3.7918 3.7918 4.9722 4.9722 5.0600 5.0600 5.1839 5.1839 5.3475 5.3475 5.8591 5.8591 6.0362 6.0362 6.1136 6.1136 6.5592 6.5592 6.6989 6.6989 6.7550 6.7550 6.9145 6.9145 6.9403 6.9403 7.0517 7.0517 7.1219 7.1219 7.3004 7.3004 7.3715 7.3715 7.4184 7.4184 7.5003 7.5003 7.8934 7.8934 7.9904 7.9904 8.0971 8.0971 8.1743 8.1743 8.1864 8.1864 8.2386 8.2386 8.3201 8.3201 8.4288 8.4288 8.4686 8.4686 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9917 0.9917 0.0010 0.0010 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3482 0.6989 ( 18174 PWs) bands (ev): -29.4518 -29.4518 -29.4515 -29.4515 -29.4483 -29.4483 -29.4480 -29.4480 -29.4444 -29.4444 -29.4438 -29.4438 -29.4426 -29.4426 -29.4410 -29.4410 -29.4046 -29.4046 -29.4041 -29.4041 -12.2667 -12.2667 -12.2621 -12.2621 -12.2527 -12.2527 -12.2499 -12.2499 -12.2420 -12.2420 -12.2354 -12.2354 -12.2216 -12.2216 -12.2187 -12.2187 -12.1964 -12.1964 -12.1924 -12.1924 -11.1662 -11.1662 -11.1570 -11.1570 -11.1500 -11.1500 -11.1422 -11.1422 -11.1342 -11.1342 -11.1252 -11.1252 -11.1130 -11.1130 -11.1059 -11.1059 -11.0925 -11.0925 -11.0902 -11.0902 -11.0822 -11.0822 -11.0737 -11.0737 -11.0670 -11.0670 -11.0621 -11.0621 -11.0537 -11.0537 -11.0484 -11.0484 -11.0237 -11.0237 -11.0164 -11.0164 -11.0047 -11.0047 -11.0017 -11.0017 -2.3807 -2.3807 -2.3644 -2.3644 -2.3197 -2.3197 -2.3063 -2.3063 -2.3034 -2.3034 -2.2903 -2.2903 -2.2818 -2.2818 -2.2710 -2.2710 -2.0710 -2.0710 -2.0707 -2.0707 -2.0482 -2.0482 -2.0470 -2.0470 -1.7080 -1.7080 -1.6944 -1.6944 -1.6507 -1.6507 -1.6363 -1.6363 -1.6207 -1.6207 -1.6103 -1.6103 -1.5801 -1.5801 -1.5699 -1.5699 -1.4747 -1.4747 -1.4612 -1.4612 -1.4475 -1.4475 -1.4327 -1.4327 -1.3843 -1.3843 -1.3842 -1.3842 -1.3664 -1.3664 -1.3655 -1.3655 -1.3516 -1.3516 -1.3501 -1.3501 1.9701 1.9701 2.1200 2.1200 2.9536 2.9536 2.9560 2.9560 3.5775 3.5775 3.6306 3.6306 4.8162 4.8162 4.9694 4.9694 5.4220 5.4220 5.6383 5.6383 6.0301 6.0301 6.1351 6.1351 6.2972 6.2972 6.5735 6.5735 6.6831 6.6831 6.7568 6.7568 6.9042 6.9042 6.9430 6.9430 7.0791 7.0791 7.1571 7.1571 7.3117 7.3117 7.3549 7.3549 7.4305 7.4305 7.5740 7.5740 7.8564 7.8564 7.9208 7.9208 7.9451 7.9451 8.0087 8.0087 8.1123 8.1123 8.1535 8.1535 8.2474 8.2474 8.3346 8.3346 8.4446 8.4446 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3482-0.5591 ( 18174 PWs) bands (ev): -29.4522 -29.4522 -29.4513 -29.4513 -29.4483 -29.4483 -29.4481 -29.4481 -29.4439 -29.4439 -29.4438 -29.4438 -29.4423 -29.4423 -29.4413 -29.4413 -29.4044 -29.4044 -29.4043 -29.4043 -12.2649 -12.2649 -12.2607 -12.2607 -12.2541 -12.2541 -12.2522 -12.2522 -12.2385 -12.2385 -12.2355 -12.2355 -12.2269 -12.2269 -12.2209 -12.2209 -12.1954 -12.1954 -12.1889 -12.1889 -11.1646 -11.1646 -11.1576 -11.1576 -11.1482 -11.1482 -11.1430 -11.1430 -11.1343 -11.1343 -11.1288 -11.1288 -11.1130 -11.1130 -11.1080 -11.1080 -11.0967 -11.0967 -11.0902 -11.0902 -11.0786 -11.0786 -11.0743 -11.0743 -11.0676 -11.0676 -11.0585 -11.0585 -11.0521 -11.0521 -11.0477 -11.0477 -11.0214 -11.0214 -11.0159 -11.0159 -11.0060 -11.0060 -11.0037 -11.0037 -2.3809 -2.3809 -2.3650 -2.3650 -2.3185 -2.3185 -2.3052 -2.3052 -2.3032 -2.3032 -2.2901 -2.2901 -2.2825 -2.2825 -2.2717 -2.2717 -2.0709 -2.0709 -2.0708 -2.0708 -2.0479 -2.0479 -2.0473 -2.0473 -1.7071 -1.7071 -1.6936 -1.6936 -1.6515 -1.6515 -1.6367 -1.6367 -1.6217 -1.6217 -1.6112 -1.6112 -1.5794 -1.5794 -1.5691 -1.5691 -1.4757 -1.4757 -1.4624 -1.4624 -1.4468 -1.4468 -1.4322 -1.4322 -1.3843 -1.3843 -1.3842 -1.3842 -1.3659 -1.3659 -1.3657 -1.3657 -1.3515 -1.3515 -1.3504 -1.3504 1.9548 1.9548 2.0292 2.0292 3.0036 3.0036 3.0363 3.0363 3.6209 3.6209 3.6918 3.6918 4.8825 4.8825 4.9710 4.9710 5.2895 5.2895 5.4792 5.4792 5.9678 5.9678 6.1655 6.1655 6.3766 6.3766 6.4209 6.4209 6.7369 6.7369 6.7934 6.7934 6.8526 6.8526 6.9934 6.9934 7.1054 7.1054 7.1840 7.1840 7.2638 7.2638 7.3349 7.3349 7.4976 7.4976 7.5409 7.5409 7.8502 7.8502 7.9232 7.9232 8.0020 8.0020 8.0837 8.0837 8.1586 8.1586 8.1772 8.1772 8.2756 8.2756 8.3761 8.3761 8.3903 8.3903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.8762 0.8762 0.0839 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3482-0.1398 ( 18197 PWs) bands (ev): -29.4545 -29.4545 -29.4495 -29.4495 -29.4483 -29.4483 -29.4475 -29.4475 -29.4447 -29.4447 -29.4430 -29.4430 -29.4425 -29.4425 -29.4411 -29.4411 -29.4050 -29.4050 -29.4039 -29.4039 -12.2603 -12.2603 -12.2588 -12.2588 -12.2556 -12.2556 -12.2518 -12.2518 -12.2360 -12.2360 -12.2353 -12.2353 -12.2298 -12.2298 -12.2283 -12.2283 -12.2104 -12.2104 -12.1718 -12.1718 -11.1651 -11.1651 -11.1557 -11.1557 -11.1489 -11.1489 -11.1428 -11.1428 -11.1366 -11.1366 -11.1227 -11.1227 -11.1163 -11.1163 -11.1096 -11.1096 -11.1021 -11.1021 -11.0900 -11.0900 -11.0869 -11.0869 -11.0750 -11.0750 -11.0713 -11.0713 -11.0523 -11.0523 -11.0481 -11.0481 -11.0413 -11.0413 -11.0215 -11.0215 -11.0131 -11.0131 -11.0077 -11.0077 -11.0023 -11.0023 -2.3833 -2.3833 -2.3653 -2.3653 -2.3152 -2.3152 -2.3035 -2.3035 -2.3003 -2.3003 -2.2893 -2.2893 -2.2849 -2.2849 -2.2736 -2.2736 -2.0714 -2.0714 -2.0702 -2.0702 -2.0485 -2.0485 -2.0467 -2.0467 -1.7047 -1.7047 -1.6908 -1.6908 -1.6547 -1.6547 -1.6386 -1.6386 -1.6258 -1.6258 -1.6127 -1.6127 -1.5764 -1.5764 -1.5660 -1.5660 -1.4784 -1.4784 -1.4645 -1.4645 -1.4469 -1.4469 -1.4309 -1.4309 -1.3844 -1.3844 -1.3842 -1.3842 -1.3676 -1.3676 -1.3637 -1.3637 -1.3513 -1.3513 -1.3507 -1.3507 1.5797 1.5797 2.3133 2.3133 3.0073 3.0073 3.2062 3.2062 3.6970 3.6970 3.8018 3.8018 4.9289 4.9289 5.1002 5.1002 5.2626 5.2626 5.4887 5.4887 5.7050 5.7050 5.9919 5.9919 6.1328 6.1328 6.5296 6.5296 6.5591 6.5591 6.8012 6.8012 6.8570 6.8570 7.0055 7.0055 7.0395 7.0395 7.0754 7.0754 7.2201 7.2201 7.3873 7.3873 7.4135 7.4135 7.5068 7.5068 7.8684 7.8684 7.9951 7.9951 8.0502 8.0502 8.1795 8.1795 8.2297 8.2297 8.2667 8.2667 8.3703 8.3703 8.4211 8.4211 8.5508 8.5508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8001 0.8001 0.0620 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1007 0.2796 ( 18170 PWs) bands (ev): -29.4539 -29.4539 -29.4500 -29.4500 -29.4483 -29.4483 -29.4479 -29.4479 -29.4444 -29.4444 -29.4428 -29.4428 -29.4424 -29.4424 -29.4414 -29.4414 -29.4049 -29.4049 -29.4040 -29.4040 -12.2601 -12.2601 -12.2591 -12.2591 -12.2552 -12.2552 -12.2543 -12.2543 -12.2360 -12.2360 -12.2349 -12.2349 -12.2301 -12.2301 -12.2274 -12.2274 -12.2053 -12.2053 -12.1756 -12.1756 -11.1641 -11.1641 -11.1554 -11.1554 -11.1499 -11.1499 -11.1432 -11.1432 -11.1352 -11.1352 -11.1269 -11.1269 -11.1143 -11.1143 -11.1108 -11.1108 -11.1014 -11.1014 -11.0894 -11.0894 -11.0838 -11.0838 -11.0727 -11.0727 -11.0717 -11.0717 -11.0519 -11.0519 -11.0493 -11.0493 -11.0436 -11.0436 -11.0190 -11.0190 -11.0149 -11.0149 -11.0078 -11.0078 -11.0042 -11.0042 -2.3825 -2.3825 -2.3654 -2.3654 -2.3160 -2.3160 -2.3035 -2.3035 -2.3014 -2.3014 -2.2897 -2.2897 -2.2842 -2.2842 -2.2732 -2.2732 -2.0713 -2.0713 -2.0703 -2.0703 -2.0482 -2.0482 -2.0470 -2.0470 -1.7052 -1.7052 -1.6915 -1.6915 -1.6538 -1.6538 -1.6381 -1.6381 -1.6247 -1.6247 -1.6125 -1.6125 -1.5772 -1.5772 -1.5668 -1.5668 -1.4778 -1.4778 -1.4642 -1.4642 -1.4466 -1.4466 -1.4311 -1.4311 -1.3844 -1.3844 -1.3842 -1.3842 -1.3671 -1.3671 -1.3642 -1.3642 -1.3511 -1.3511 -1.3510 -1.3510 1.6613 1.6613 2.2232 2.2232 3.0322 3.0322 3.1501 3.1501 3.7169 3.7169 3.7918 3.7918 4.9722 4.9722 5.0600 5.0600 5.1839 5.1839 5.3475 5.3475 5.8592 5.8592 6.0362 6.0362 6.1136 6.1136 6.5592 6.5592 6.6989 6.6989 6.7550 6.7550 6.9145 6.9145 6.9403 6.9403 7.0517 7.0517 7.1219 7.1219 7.3004 7.3004 7.3715 7.3715 7.4184 7.4184 7.5003 7.5003 7.8935 7.8935 7.9904 7.9904 8.0971 8.0971 8.1743 8.1743 8.1864 8.1864 8.2386 8.2386 8.3201 8.3201 8.4288 8.4288 8.4686 8.4686 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9917 0.9917 0.0010 0.0010 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1007 0.6989 ( 18174 PWs) bands (ev): -29.4518 -29.4518 -29.4514 -29.4514 -29.4483 -29.4483 -29.4480 -29.4480 -29.4445 -29.4445 -29.4438 -29.4438 -29.4426 -29.4426 -29.4410 -29.4410 -29.4046 -29.4046 -29.4041 -29.4041 -12.2667 -12.2667 -12.2621 -12.2621 -12.2527 -12.2527 -12.2499 -12.2499 -12.2420 -12.2420 -12.2354 -12.2354 -12.2216 -12.2216 -12.2187 -12.2187 -12.1964 -12.1964 -12.1924 -12.1924 -11.1662 -11.1662 -11.1571 -11.1571 -11.1499 -11.1499 -11.1422 -11.1422 -11.1342 -11.1342 -11.1252 -11.1252 -11.1130 -11.1130 -11.1059 -11.1059 -11.0924 -11.0924 -11.0902 -11.0902 -11.0822 -11.0822 -11.0737 -11.0737 -11.0671 -11.0671 -11.0621 -11.0621 -11.0537 -11.0537 -11.0484 -11.0484 -11.0237 -11.0237 -11.0164 -11.0164 -11.0047 -11.0047 -11.0017 -11.0017 -2.3807 -2.3807 -2.3644 -2.3644 -2.3197 -2.3197 -2.3063 -2.3063 -2.3034 -2.3034 -2.2903 -2.2903 -2.2818 -2.2818 -2.2710 -2.2710 -2.0710 -2.0710 -2.0707 -2.0707 -2.0482 -2.0482 -2.0470 -2.0470 -1.7080 -1.7080 -1.6944 -1.6944 -1.6507 -1.6507 -1.6363 -1.6363 -1.6207 -1.6207 -1.6103 -1.6103 -1.5801 -1.5801 -1.5699 -1.5699 -1.4747 -1.4747 -1.4612 -1.4612 -1.4475 -1.4475 -1.4327 -1.4327 -1.3843 -1.3843 -1.3842 -1.3842 -1.3664 -1.3664 -1.3655 -1.3655 -1.3516 -1.3516 -1.3501 -1.3501 1.9701 1.9701 2.1200 2.1200 2.9536 2.9536 2.9560 2.9560 3.5775 3.5775 3.6306 3.6306 4.8162 4.8162 4.9694 4.9694 5.4220 5.4220 5.6383 5.6383 6.0301 6.0301 6.1351 6.1351 6.2972 6.2972 6.5734 6.5734 6.6831 6.6831 6.7569 6.7569 6.9042 6.9042 6.9430 6.9430 7.0791 7.0791 7.1571 7.1571 7.3117 7.3117 7.3549 7.3549 7.4304 7.4304 7.5740 7.5740 7.8565 7.8565 7.9208 7.9208 7.9451 7.9451 8.0087 8.0087 8.1123 8.1123 8.1535 8.1535 8.2474 8.2474 8.3346 8.3346 8.4446 8.4446 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1007-0.5591 ( 18174 PWs) bands (ev): -29.4522 -29.4522 -29.4513 -29.4513 -29.4482 -29.4482 -29.4482 -29.4482 -29.4440 -29.4440 -29.4437 -29.4437 -29.4423 -29.4423 -29.4413 -29.4413 -29.4044 -29.4044 -29.4043 -29.4043 -12.2649 -12.2649 -12.2607 -12.2607 -12.2540 -12.2540 -12.2522 -12.2522 -12.2385 -12.2385 -12.2355 -12.2355 -12.2269 -12.2269 -12.2209 -12.2209 -12.1954 -12.1954 -12.1889 -12.1889 -11.1645 -11.1645 -11.1576 -11.1576 -11.1482 -11.1482 -11.1431 -11.1431 -11.1343 -11.1343 -11.1288 -11.1288 -11.1130 -11.1130 -11.1080 -11.1080 -11.0966 -11.0966 -11.0902 -11.0902 -11.0786 -11.0786 -11.0743 -11.0743 -11.0676 -11.0676 -11.0585 -11.0585 -11.0520 -11.0520 -11.0477 -11.0477 -11.0214 -11.0214 -11.0159 -11.0159 -11.0060 -11.0060 -11.0037 -11.0037 -2.3809 -2.3809 -2.3650 -2.3650 -2.3185 -2.3185 -2.3052 -2.3052 -2.3032 -2.3032 -2.2901 -2.2901 -2.2825 -2.2825 -2.2717 -2.2717 -2.0709 -2.0709 -2.0708 -2.0708 -2.0479 -2.0479 -2.0473 -2.0473 -1.7071 -1.7071 -1.6936 -1.6936 -1.6515 -1.6515 -1.6367 -1.6367 -1.6217 -1.6217 -1.6112 -1.6112 -1.5794 -1.5794 -1.5691 -1.5691 -1.4757 -1.4757 -1.4624 -1.4624 -1.4468 -1.4468 -1.4322 -1.4322 -1.3843 -1.3843 -1.3842 -1.3842 -1.3659 -1.3659 -1.3657 -1.3657 -1.3515 -1.3515 -1.3504 -1.3504 1.9548 1.9548 2.0292 2.0292 3.0036 3.0036 3.0363 3.0363 3.6209 3.6209 3.6918 3.6918 4.8825 4.8825 4.9710 4.9710 5.2895 5.2895 5.4792 5.4792 5.9679 5.9679 6.1655 6.1655 6.3766 6.3766 6.4209 6.4209 6.7369 6.7369 6.7934 6.7934 6.8526 6.8526 6.9934 6.9934 7.1054 7.1054 7.1840 7.1840 7.2638 7.2638 7.3349 7.3349 7.4976 7.4976 7.5409 7.5409 7.8502 7.8502 7.9232 7.9232 8.0019 8.0019 8.0837 8.0837 8.1586 8.1586 8.1772 8.1772 8.2756 8.2756 8.3761 8.3761 8.3903 8.3903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.8762 0.8762 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1007-0.1398 ( 18197 PWs) bands (ev): -29.4545 -29.4545 -29.4495 -29.4495 -29.4483 -29.4483 -29.4475 -29.4475 -29.4447 -29.4447 -29.4430 -29.4430 -29.4425 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-1.3844 -1.3842 -1.3842 -1.3676 -1.3676 -1.3637 -1.3637 -1.3513 -1.3513 -1.3507 -1.3507 1.5797 1.5797 2.3133 2.3133 3.0073 3.0073 3.2062 3.2062 3.6970 3.6970 3.8018 3.8018 4.9289 4.9289 5.1002 5.1002 5.2626 5.2626 5.4887 5.4887 5.7050 5.7050 5.9919 5.9919 6.1328 6.1328 6.5296 6.5296 6.5590 6.5590 6.8012 6.8012 6.8570 6.8570 7.0055 7.0055 7.0395 7.0395 7.0754 7.0754 7.2201 7.2201 7.3873 7.3873 7.4135 7.4135 7.5068 7.5068 7.8684 7.8684 7.9951 7.9951 8.0502 8.0502 8.1795 8.1795 8.2297 8.2297 8.2667 8.2667 8.3703 8.3703 8.4211 8.4211 8.5508 8.5508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8002 0.8002 0.0620 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2475 0.5591 ( 18169 PWs) bands (ev): -29.4524 -29.4524 -29.4502 -29.4502 -29.4489 -29.4489 -29.4478 -29.4478 -29.4454 -29.4454 -29.4428 -29.4428 -29.4419 -29.4419 -29.4418 -29.4418 -29.4046 -29.4046 -29.4041 -29.4041 -12.2666 -12.2666 -12.2635 -12.2635 -12.2516 -12.2516 -12.2482 -12.2482 -12.2454 -12.2454 -12.2349 -12.2349 -12.2189 -12.2189 -12.2169 -12.2169 -12.2006 -12.2006 -12.1914 -12.1914 -11.1671 -11.1671 -11.1564 -11.1564 -11.1504 -11.1504 -11.1425 -11.1425 -11.1337 -11.1337 -11.1240 -11.1240 -11.1141 -11.1141 -11.1028 -11.1028 -11.0933 -11.0933 -11.0883 -11.0883 -11.0835 -11.0835 -11.0741 -11.0741 -11.0695 -11.0695 -11.0611 -11.0611 -11.0545 -11.0545 -11.0488 -11.0488 -11.0239 -11.0239 -11.0176 -11.0176 -11.0048 -11.0048 -11.0001 -11.0001 -2.3806 -2.3806 -2.3643 -2.3643 -2.3197 -2.3197 -2.3067 -2.3067 -2.3036 -2.3036 -2.2907 -2.2907 -2.2818 -2.2818 -2.2704 -2.2704 -2.0712 -2.0712 -2.0705 -2.0705 -2.0482 -2.0482 -2.0470 -2.0470 -1.7081 -1.7081 -1.6949 -1.6949 -1.6508 -1.6508 -1.6355 -1.6355 -1.6208 -1.6208 -1.6098 -1.6098 -1.5806 -1.5806 -1.5699 -1.5699 -1.4744 -1.4744 -1.4605 -1.4605 -1.4484 -1.4484 -1.4326 -1.4326 -1.3843 -1.3843 -1.3842 -1.3842 -1.3669 -1.3669 -1.3651 -1.3651 -1.3514 -1.3514 -1.3503 -1.3503 1.9487 1.9487 2.2036 2.2036 2.8906 2.8906 2.9385 2.9385 3.5702 3.5702 3.6072 3.6072 4.7933 4.7933 4.9583 4.9583 5.4953 5.4953 5.7787 5.7787 5.9922 5.9922 6.1305 6.1305 6.2078 6.2078 6.6266 6.6266 6.6514 6.6514 6.8413 6.8413 6.8942 6.8942 6.9647 6.9647 7.0009 7.0009 7.1167 7.1167 7.3294 7.3294 7.3843 7.3843 7.4253 7.4253 7.5527 7.5527 7.8576 7.8576 7.9137 7.9137 7.9395 7.9395 7.9931 7.9931 8.0864 8.0864 8.1714 8.1714 8.1748 8.1748 8.4042 8.4042 8.4247 8.4247 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2475 0.9784 ( 18176 PWs) bands (ev): -29.4518 -29.4518 -29.4507 -29.4507 -29.4491 -29.4491 -29.4476 -29.4476 -29.4451 -29.4451 -29.4435 -29.4435 -29.4419 -29.4419 -29.4417 -29.4417 -29.4044 -29.4044 -29.4042 -29.4042 -12.2679 -12.2679 -12.2644 -12.2644 -12.2483 -12.2483 -12.2470 -12.2470 -12.2455 -12.2455 -12.2359 -12.2359 -12.2186 -12.2186 -12.2147 -12.2147 -12.1980 -12.1980 -12.1976 -12.1976 -11.1652 -11.1652 -11.1571 -11.1571 -11.1491 -11.1491 -11.1429 -11.1429 -11.1285 -11.1285 -11.1255 -11.1255 -11.1110 -11.1110 -11.1038 -11.1038 -11.0922 -11.0922 -11.0909 -11.0909 -11.0843 -11.0843 -11.0755 -11.0755 -11.0714 -11.0714 -11.0652 -11.0652 -11.0562 -11.0562 -11.0498 -11.0498 -11.0222 -11.0222 -11.0172 -11.0172 -11.0031 -11.0031 -10.9996 -10.9996 -2.3797 -2.3797 -2.3635 -2.3635 -2.3217 -2.3217 -2.3087 -2.3087 -2.3040 -2.3040 -2.2909 -2.2909 -2.2807 -2.2807 -2.2694 -2.2694 -2.0711 -2.0711 -2.0707 -2.0707 -2.0479 -2.0479 -2.0473 -2.0473 -1.7094 -1.7094 -1.6963 -1.6963 -1.6493 -1.6493 -1.6346 -1.6346 -1.6186 -1.6186 -1.6083 -1.6083 -1.5822 -1.5822 -1.5718 -1.5718 -1.4727 -1.4727 -1.4585 -1.4585 -1.4493 -1.4493 -1.4336 -1.4336 -1.3843 -1.3843 -1.3842 -1.3842 -1.3666 -1.3666 -1.3658 -1.3658 -1.3510 -1.3510 -1.3505 -1.3505 2.1043 2.1043 2.1605 2.1605 2.8175 2.8175 2.9558 2.9558 3.4396 3.4396 3.5677 3.5677 4.6923 4.6923 4.9360 4.9360 5.5394 5.5394 5.7814 5.7814 6.0786 6.0786 6.2133 6.2133 6.2454 6.2454 6.6294 6.6294 6.8452 6.8452 6.8797 6.8797 6.9289 6.9289 6.9771 6.9771 7.0261 7.0261 7.1335 7.1335 7.2818 7.2818 7.4572 7.4572 7.5291 7.5291 7.6274 7.6274 7.6609 7.6609 7.7565 7.7565 7.9080 7.9080 8.0074 8.0074 8.0779 8.0779 8.1562 8.1562 8.1713 8.1713 8.2728 8.2728 8.3175 8.3175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1358 0.1358 0.0123 0.0123 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2475-0.2796 ( 18187 PWs) bands (ev): -29.4538 -29.4538 -29.4486 -29.4486 -29.4485 -29.4485 -29.4480 -29.4480 -29.4463 -29.4463 -29.4430 -29.4430 -29.4417 -29.4417 -29.4412 -29.4412 -29.4051 -29.4051 -29.4036 -29.4036 -12.2642 -12.2642 -12.2615 -12.2615 -12.2574 -12.2574 -12.2507 -12.2507 -12.2397 -12.2397 -12.2360 -12.2360 -12.2256 -12.2256 -12.2133 -12.2133 -12.2104 -12.2104 -12.1793 -12.1793 -11.1730 -11.1730 -11.1596 -11.1596 -11.1508 -11.1508 -11.1428 -11.1428 -11.1382 -11.1382 -11.1200 -11.1200 -11.1122 -11.1122 -11.1055 -11.1055 -11.0974 -11.0974 -11.0859 -11.0859 -11.0803 -11.0803 -11.0734 -11.0734 -11.0714 -11.0714 -11.0513 -11.0513 -11.0499 -11.0499 -11.0403 -11.0403 -11.0295 -11.0295 -11.0177 -11.0177 -11.0093 -11.0093 -11.0011 -11.0011 -2.3837 -2.3837 -2.3653 -2.3653 -2.3149 -2.3149 -2.3032 -2.3032 -2.3004 -2.3004 -2.2897 -2.2897 -2.2852 -2.2852 -2.2733 -2.2733 -2.0715 -2.0715 -2.0700 -2.0700 -2.0491 -2.0491 -2.0461 -2.0461 -1.7046 -1.7046 -1.6907 -1.6907 -1.6554 -1.6554 -1.6382 -1.6382 -1.6263 -1.6263 -1.6125 -1.6125 -1.5763 -1.5763 -1.5653 -1.5653 -1.4785 -1.4785 -1.4644 -1.4644 -1.4475 -1.4475 -1.4306 -1.4306 -1.3844 -1.3844 -1.3841 -1.3841 -1.3679 -1.3679 -1.3635 -1.3635 -1.3521 -1.3521 -1.3499 -1.3499 1.6656 1.6656 2.3414 2.3414 2.7792 2.7792 3.1372 3.1372 3.7095 3.7095 3.7848 3.7848 4.9602 4.9602 5.2572 5.2572 5.6091 5.6091 5.6535 5.6535 5.7203 5.7203 5.8440 5.8440 6.2552 6.2552 6.3979 6.3979 6.5604 6.5604 6.7040 6.7040 6.7775 6.7775 6.8262 6.8262 6.8769 6.8769 7.0276 7.0276 7.1943 7.1943 7.2488 7.2488 7.3948 7.3948 7.5139 7.5139 7.9121 7.9121 8.0085 8.0085 8.0283 8.0283 8.0482 8.0482 8.2813 8.2813 8.3239 8.3239 8.4199 8.4199 8.5122 8.5122 8.7737 8.7737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9579 0.9579 0.3894 0.3894 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2475 0.1398 ( 18183 PWs) bands (ev): -29.4543 -29.4543 -29.4484 -29.4484 -29.4481 -29.4481 -29.4478 -29.4478 -29.4467 -29.4467 -29.4436 -29.4436 -29.4416 -29.4416 -29.4408 -29.4408 -29.4053 -29.4053 -29.4035 -29.4035 -12.2643 -12.2643 -12.2611 -12.2611 -12.2593 -12.2593 -12.2489 -12.2489 -12.2364 -12.2364 -12.2354 -12.2354 -12.2298 -12.2298 -12.2159 -12.2159 -12.2112 -12.2112 -12.1758 -12.1758 -11.1752 -11.1752 -11.1624 -11.1624 -11.1511 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6.4314 6.6600 6.6600 6.7495 6.7495 6.7772 6.7772 6.8399 6.8399 6.9367 6.9367 7.0851 7.0851 7.1447 7.1447 7.3912 7.3912 7.5548 7.5548 7.8738 7.8738 7.9795 7.9795 7.9837 7.9837 8.1547 8.1547 8.4269 8.4269 8.4876 8.4876 8.5250 8.5250 8.5986 8.5986 8.8935 8.8935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.9590 0.9590 0.1885 0.1885 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4489-0.0000 ( 18184 PWs) bands (ev): -29.4528 -29.4528 -29.4509 -29.4509 -29.4487 -29.4487 -29.4471 -29.4471 -29.4440 -29.4440 -29.4439 -29.4439 -29.4420 -29.4420 -29.4418 -29.4418 -29.4045 -29.4045 -29.4042 -29.4042 -12.2671 -12.2671 -12.2586 -12.2586 -12.2543 -12.2543 -12.2462 -12.2462 -12.2430 -12.2430 -12.2336 -12.2336 -12.2242 -12.2242 -12.2222 -12.2222 -12.2069 -12.2069 -12.1818 -12.1818 -11.1658 -11.1658 -11.1555 -11.1555 -11.1450 -11.1450 -11.1354 -11.1354 -11.1341 -11.1341 -11.1255 -11.1255 -11.1156 -11.1156 -11.1111 -11.1111 -11.1013 -11.1013 -11.0897 -11.0897 -11.0827 -11.0827 -11.0785 -11.0785 -11.0772 -11.0772 -11.0553 -11.0553 -11.0509 -11.0509 -11.0395 -11.0395 -11.0249 -11.0249 -11.0170 -11.0170 -11.0045 -11.0045 -11.0003 -11.0003 -2.3806 -2.3806 -2.3642 -2.3642 -2.3198 -2.3198 -2.3069 -2.3069 -2.3032 -2.3032 -2.2905 -2.2905 -2.2817 -2.2817 -2.2708 -2.2708 -2.0710 -2.0710 -2.0707 -2.0707 -2.0477 -2.0477 -2.0475 -2.0475 -1.7080 -1.7080 -1.6948 -1.6948 -1.6504 -1.6504 -1.6361 -1.6361 -1.6206 -1.6206 -1.6099 -1.6099 -1.5804 -1.5804 -1.5702 -1.5702 -1.4744 -1.4744 -1.4608 -1.4608 -1.4478 -1.4478 -1.4329 -1.4329 -1.3843 -1.3843 -1.3843 -1.3843 -1.3665 -1.3665 -1.3655 -1.3655 -1.3513 -1.3513 -1.3504 -1.3504 1.8281 1.8281 2.2472 2.2472 2.9995 2.9995 3.1293 3.1293 3.3701 3.3701 3.6784 3.6784 4.6509 4.6509 5.2149 5.2149 5.2626 5.2626 5.5423 5.5423 5.8643 5.8643 6.1647 6.1647 6.4680 6.4680 6.4953 6.4953 6.6008 6.6008 6.8982 6.8982 6.9574 6.9574 7.0800 7.0800 7.1647 7.1647 7.2637 7.2637 7.3108 7.3108 7.3421 7.3421 7.4550 7.4550 7.6153 7.6153 7.6614 7.6614 7.9180 7.9180 8.0113 8.0113 8.0744 8.0744 8.1481 8.1481 8.1751 8.1751 8.1940 8.1940 8.3332 8.3332 8.3393 8.3393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4489 0.4193 ( 18171 PWs) bands (ev): -29.4520 -29.4520 -29.4514 -29.4514 -29.4485 -29.4485 -29.4479 -29.4479 -29.4452 -29.4452 -29.4424 -29.4424 -29.4423 -29.4423 -29.4416 -29.4416 -29.4047 -29.4047 -29.4040 -29.4040 -12.2645 -12.2645 -12.2598 -12.2598 -12.2553 -12.2553 -12.2540 -12.2540 -12.2406 -12.2406 -12.2357 -12.2357 -12.2299 -12.2299 -12.2102 -12.2102 -12.1960 -12.1960 -12.1918 -12.1918 -11.1704 -11.1704 -11.1536 -11.1536 -11.1506 -11.1506 -11.1427 -11.1427 -11.1402 -11.1402 -11.1214 -11.1214 -11.1175 -11.1175 -11.1086 -11.1086 -11.0952 -11.0952 -11.0867 -11.0867 -11.0761 -11.0761 -11.0688 -11.0688 -11.0673 -11.0673 -11.0614 -11.0614 -11.0506 -11.0506 -11.0448 -11.0448 -11.0253 -11.0253 -11.0184 -11.0184 -11.0079 -11.0079 -11.0024 -11.0024 -2.3816 -2.3816 -2.3653 -2.3653 -2.3172 -2.3172 -2.3040 -2.3040 -2.3026 -2.3026 -2.2900 -2.2900 -2.2833 -2.2833 -2.2724 -2.2724 -2.0711 -2.0711 -2.0705 -2.0705 -2.0485 -2.0485 -2.0467 -2.0467 -1.7060 -1.7060 -1.6927 -1.6927 -1.6527 -1.6527 -1.6374 -1.6374 -1.6231 -1.6231 -1.6118 -1.6118 -1.5783 -1.5783 -1.5679 -1.5679 -1.4768 -1.4768 -1.4634 -1.4634 -1.4465 -1.4465 -1.4315 -1.4315 -1.3844 -1.3844 -1.3842 -1.3842 -1.3665 -1.3665 -1.3650 -1.3650 -1.3521 -1.3521 -1.3500 -1.3500 1.9396 1.9396 2.0314 2.0314 2.8543 2.8543 3.0887 3.0887 3.7234 3.7234 3.7539 3.7539 4.8879 4.8879 5.0862 5.0862 5.4002 5.4002 5.5220 5.5220 5.8061 5.8061 6.0547 6.0547 6.2018 6.2018 6.4904 6.4904 6.6294 6.6294 6.7190 6.7190 6.8862 6.8862 7.0133 7.0133 7.1478 7.1478 7.2034 7.2034 7.2885 7.2885 7.3307 7.3307 7.4084 7.4084 7.4912 7.4912 7.7991 7.7991 7.9318 7.9318 7.9488 7.9488 8.0304 8.0304 8.1427 8.1427 8.3353 8.3353 8.3978 8.3978 8.4068 8.4068 8.5390 8.5390 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4489-0.8387 ( 18196 PWs) bands (ev): -29.4531 -29.4531 -29.4497 -29.4497 -29.4481 -29.4481 -29.4477 -29.4477 -29.4466 -29.4466 -29.4434 -29.4434 -29.4421 -29.4421 -29.4406 -29.4406 -29.4051 -29.4051 -29.4036 -29.4036 -12.2667 -12.2667 -12.2608 -12.2608 -12.2594 -12.2594 -12.2500 -12.2500 -12.2399 -12.2399 -12.2364 -12.2364 -12.2254 -12.2254 -12.2091 -12.2091 -12.2023 -12.2023 -12.1878 -12.1878 -11.1767 -11.1767 -11.1606 -11.1606 -11.1513 -11.1513 -11.1439 -11.1439 -11.1372 -11.1372 -11.1203 -11.1203 -11.1105 -11.1105 -11.1057 -11.1057 -11.0952 -11.0952 -11.0843 -11.0843 -11.0745 -11.0745 -11.0733 -11.0733 -11.0643 -11.0643 -11.0572 -11.0572 -11.0490 -11.0490 -11.0409 -11.0409 -11.0329 -11.0329 -11.0219 -11.0219 -11.0078 -11.0078 -11.0021 -11.0021 -2.3837 -2.3837 -2.3652 -2.3652 -2.3151 -2.3151 -2.3036 -2.3036 -2.3001 -2.3001 -2.2893 -2.2893 -2.2850 -2.2850 -2.2736 -2.2736 -2.0715 -2.0715 -2.0700 -2.0700 -2.0495 -2.0495 -2.0458 -2.0458 -1.7048 -1.7048 -1.6907 -1.6907 -1.6550 -1.6550 -1.6388 -1.6388 -1.6260 -1.6260 -1.6125 -1.6125 -1.5761 -1.5761 -1.5656 -1.5656 -1.4784 -1.4784 -1.4644 -1.4644 -1.4471 -1.4471 -1.4308 -1.4308 -1.3844 -1.3844 -1.3840 -1.3840 -1.3678 -1.3678 -1.3637 -1.3637 -1.3527 -1.3527 -1.3494 -1.3494 1.7389 1.7389 2.3355 2.3355 2.6574 2.6574 3.1027 3.1027 3.7302 3.7302 3.7614 3.7614 5.0301 5.0301 5.2973 5.2973 5.7125 5.7125 5.7621 5.7621 5.8078 5.8078 5.8799 5.8799 6.0521 6.0521 6.2944 6.2944 6.5872 6.5872 6.6854 6.6854 6.7450 6.7450 6.8624 6.8624 6.9068 6.9068 6.9361 6.9361 7.0660 7.0660 7.2623 7.2623 7.3794 7.3794 7.6175 7.6175 7.8653 7.8653 7.9010 7.9010 8.0647 8.0647 8.0951 8.0951 8.2217 8.2217 8.3839 8.3839 8.4169 8.4169 8.6252 8.6252 8.7628 8.7628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9960 0.9960 0.0426 0.0426 0.0017 0.0017 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8201 ev ! total energy = -1304.51843449 Ry Harris-Foulkes estimate = -1304.51843450 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -492.42387659 Ry hartree contribution = 320.01209559 Ry xc contribution = -319.95691536 Ry ewald contribution = -812.14906653 Ry smearing contrib. (-TS) = -0.00067160 Ry convergence has been achieved in 14 iterations Writing output data file Sr5Cd3.save init_run : 16.74s CPU 17.27s WALL ( 1 calls) electrons : 760.64s CPU 772.50s WALL ( 1 calls) Called by init_run: wfcinit : 14.88s CPU 15.03s WALL ( 1 calls) potinit : 0.30s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 593.10s CPU 596.18s WALL ( 15 calls) sum_band : 157.87s CPU 162.49s WALL ( 15 calls) v_of_rho : 1.25s CPU 1.30s WALL ( 15 calls) v_h : 0.11s CPU 0.12s WALL ( 15 calls) v_xc : 1.14s CPU 1.18s WALL ( 15 calls) newd : 7.42s CPU 11.72s WALL ( 15 calls) mix_rho : 0.75s CPU 0.76s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.76s WALL ( 558 calls) cegterg : 578.46s CPU 581.33s WALL ( 270 calls) Called by sum_band: sum_band:bec : 5.80s CPU 5.83s WALL ( 270 calls) addusdens : 6.22s CPU 10.23s WALL ( 15 calls) Called by *egterg: h_psi : 389.59s CPU 392.36s WALL ( 1594 calls) s_psi : 35.36s CPU 35.35s WALL ( 1594 calls) g_psi : 0.30s CPU 0.31s WALL ( 1306 calls) cdiaghg : 117.68s CPU 117.88s WALL ( 1558 calls) cegterg:over : 19.21s CPU 19.15s WALL ( 1306 calls) cegterg:upda : 14.94s CPU 14.95s WALL ( 1306 calls) cegterg:last : 4.98s CPU 5.02s WALL ( 270 calls) cdiaghg:chol : 6.38s CPU 6.46s WALL ( 1558 calls) cdiaghg:inve : 5.32s CPU 5.26s WALL ( 1558 calls) cdiaghg:para : 10.27s CPU 10.30s WALL ( 3116 calls) Called by h_psi: h_psi:vloc : 337.80s CPU 340.50s WALL ( 1594 calls) h_psi:vnl : 51.12s CPU 51.19s WALL ( 1594 calls) add_vuspsi : 26.56s CPU 26.66s WALL ( 1594 calls) General routines calbec : 33.31s CPU 33.29s WALL ( 1864 calls) fft : 2.93s CPU 3.08s WALL ( 459 calls) ffts : 0.15s CPU 0.14s WALL ( 120 calls) fftw : 323.60s CPU 326.34s WALL ( 725624 calls) interpolate : 0.95s CPU 0.99s WALL ( 120 calls) Parallel routines fft_scatter : 171.15s CPU 172.33s WALL ( 726203 calls) PWSCF : 13m10.94s CPU 13m27.10s WALL This run was terminated on: 6: 3:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=