Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 22 6 3114 1112 174 Max 45 23 7 3121 1137 179 Sum 1601 811 239 112221 40469 6359 bravais-lattice index = 14 lattice parameter (alat) = 6.7095 a.u. unit-cell volume = 824.2802 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.709472 celldm(2)= 1.113730 celldm(3)= 2.450359 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.113730 0.000000 ) a(3) = ( 0.000000 0.000000 2.450359 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.897883 -0.000000 ) b(3) = ( 0.000000 0.000000 0.408103 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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) Br 7.00 79.90400 Br( 1.00) Sc 11.00 44.95590 Sc( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5568652 ) ( 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5568652 ) ( 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1360345), wk = 0.0136054 k( 3) = ( 0.0000000 0.1282690 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1282690 0.1360345), wk = 0.0272109 k( 5) = ( 0.0000000 0.2565381 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2565381 0.1360345), wk = 0.0272109 k( 7) = ( 0.0000000 0.3848071 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.3848071 0.1360345), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1360345), wk = 0.0136054 k( 11) = ( 0.1428571 0.1282690 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1282690 0.1360345), wk = 0.0272109 k( 13) = ( 0.1428571 0.2565381 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2565381 0.1360345), wk = 0.0272109 k( 15) = ( 0.1428571 0.3848071 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.3848071 0.1360345), wk = 0.0272109 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1360345), wk = 0.0136054 k( 19) = ( 0.2857143 0.1282690 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1282690 0.1360345), wk = 0.0272109 k( 21) = ( 0.2857143 0.2565381 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2565381 0.1360345), wk = 0.0272109 k( 23) = ( 0.2857143 0.3848071 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.3848071 0.1360345), wk = 0.0272109 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1360345), wk = 0.0136054 k( 27) = ( 0.4285714 0.1282690 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1282690 0.1360345), wk = 0.0272109 k( 29) = ( 0.4285714 0.2565381 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2565381 0.1360345), wk = 0.0272109 k( 31) = ( 0.4285714 0.3848071 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.3848071 0.1360345), wk = 0.0272109 k( 33) = ( -0.1428571 0.0000000 0.1360345), wk = 0.0136054 k( 34) = ( -0.1428571 -0.1282690 0.1360345), wk = 0.0272109 k( 35) = ( -0.1428571 -0.2565381 0.1360345), wk = 0.0272109 k( 36) = ( -0.1428571 -0.3848071 0.1360345), wk = 0.0272109 k( 37) = ( -0.2857143 0.0000000 0.1360345), wk = 0.0136054 k( 38) = ( -0.2857143 -0.1282690 0.1360345), wk = 0.0272109 k( 39) = ( -0.2857143 -0.2565381 0.1360345), wk = 0.0272109 k( 40) = ( -0.2857143 -0.3848071 0.1360345), wk = 0.0272109 k( 41) = ( -0.4285714 0.0000000 0.1360345), wk = 0.0136054 k( 42) = ( -0.4285714 -0.1282690 0.1360345), wk = 0.0272109 k( 43) = ( -0.4285714 -0.2565381 0.1360345), wk = 0.0272109 k( 44) = ( -0.4285714 -0.3848071 0.1360345), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 11) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 19) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 21) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 27) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 29) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( -0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 34) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0272109 k( 35) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 36) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 37) = ( -0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 38) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 39) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0272109 k( 40) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 41) = ( -0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 42) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0272109 k( 43) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 44) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0272109 Dense grid: 112221 G-vectors FFT dimensions: ( 45, 48, 108) Smooth grid: 40469 G-vectors FFT dimensions: ( 32, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 322, 58) NL pseudopotentials 0.30 Mb ( 161, 124) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3121) G-vector shells 0.01 Mb ( 1528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 322, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.99482, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 40.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 8.5 secs total energy = -320.30409123 Ry Harris-Foulkes estimate = -321.45577239 Ry estimated scf accuracy < 1.47580075 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 6.0 total cpu time spent up to now is 16.8 secs total energy = -319.67433937 Ry Harris-Foulkes estimate = -322.26528164 Ry estimated scf accuracy < 7.46953199 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.0 total cpu time spent up to now is 23.8 secs total energy = -321.19269526 Ry Harris-Foulkes estimate = -321.23530714 Ry estimated scf accuracy < 0.16831489 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.8 total cpu time spent up to now is 27.9 secs total energy = -321.17878454 Ry Harris-Foulkes estimate = -321.20010202 Ry estimated scf accuracy < 0.08124995 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.6 total cpu time spent up to now is 33.2 secs total energy = -321.17948997 Ry Harris-Foulkes estimate = -321.18825436 Ry estimated scf accuracy < 0.01736235 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 4.5 total cpu time spent up to now is 40.9 secs total energy = -321.18643991 Ry Harris-Foulkes estimate = -321.18738750 Ry estimated scf accuracy < 0.00357543 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-06, avg # of iterations = 1.6 total cpu time spent up to now is 45.0 secs total energy = -321.18597910 Ry Harris-Foulkes estimate = -321.18659501 Ry estimated scf accuracy < 0.00166548 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 5.5 total cpu time spent up to now is 52.1 secs total energy = -321.18649994 Ry Harris-Foulkes estimate = -321.18655211 Ry estimated scf accuracy < 0.00012398 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.8 total cpu time spent up to now is 57.6 secs total energy = -321.18652473 Ry Harris-Foulkes estimate = -321.18652556 Ry estimated scf accuracy < 0.00000636 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 6.0 total cpu time spent up to now is 65.9 secs total energy = -321.18653298 Ry Harris-Foulkes estimate = -321.18653305 Ry estimated scf accuracy < 0.00000133 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 1.3 total cpu time spent up to now is 69.9 secs total energy = -321.18653271 Ry Harris-Foulkes estimate = -321.18653304 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 1.4 total cpu time spent up to now is 73.9 secs total energy = -321.18653265 Ry Harris-Foulkes estimate = -321.18653277 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 5.1 total cpu time spent up to now is 80.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5087 PWs) bands (ev): -43.6530 -43.6530 -43.5962 -43.5962 -22.6999 -22.6999 -22.5179 -22.5179 -22.2391 -22.2391 -22.1305 -22.1305 -22.0284 -22.0284 -21.9804 -21.9804 -12.7550 -12.7550 -12.1646 -12.1646 -8.7355 -8.7355 -8.5593 -8.5593 0.6491 0.6491 0.6495 0.6495 0.9554 0.9554 1.3317 1.3317 2.6600 2.6600 2.6747 2.6747 3.3006 3.3006 3.8600 3.8600 3.9262 3.9262 4.2551 4.2551 4.3520 4.3520 4.6117 4.6117 7.9564 7.9564 8.2883 8.2883 8.4956 8.4956 9.2634 9.2634 9.6296 9.6298 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 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 0.1360 ( 5100 PWs) bands (ev): -43.6530 -43.6530 -43.5962 -43.5962 -22.6999 -22.6999 -22.5179 -22.5179 -22.2391 -22.2391 -22.1305 -22.1305 -22.0284 -22.0284 -21.9804 -21.9804 -12.7547 -12.7547 -12.1645 -12.1645 -8.7560 -8.7560 -8.5382 -8.5382 0.5531 0.5531 0.6490 0.6490 0.9562 0.9562 1.4382 1.4382 2.6616 2.6616 2.8736 2.8736 3.2944 3.2944 3.5925 3.5925 3.9788 3.9788 4.2475 4.2475 4.3610 4.3610 4.5382 4.5382 7.9565 7.9565 8.3292 8.3292 8.4702 8.4702 9.2632 9.2632 9.5728 9.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 5093 PWs) bands (ev): -43.6495 -43.6495 -43.5984 -43.5984 -22.7048 -22.7048 -22.5458 -22.5458 -22.2348 -22.2348 -22.1408 -22.1408 -22.0307 -22.0307 -21.9870 -21.9870 -12.6556 -12.6556 -12.1136 -12.1136 -8.7040 -8.7040 -8.5441 -8.5441 0.3928 0.3928 0.9713 0.9713 0.9897 0.9897 1.3200 1.3200 2.5037 2.5037 2.6118 2.6118 3.1856 3.1856 3.6649 3.6649 3.8088 3.8088 4.1196 4.1196 4.2416 4.2416 4.5580 4.5580 8.1936 8.1936 8.3595 8.3595 8.4537 8.4537 9.2609 9.2609 9.3051 9.3051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1360 ( 5098 PWs) bands (ev): -43.6495 -43.6495 -43.5984 -43.5984 -22.7048 -22.7048 -22.5458 -22.5458 -22.2348 -22.2348 -22.1408 -22.1408 -22.0308 -22.0308 -21.9870 -21.9870 -12.6553 -12.6553 -12.1136 -12.1136 -8.7228 -8.7228 -8.5248 -8.5248 0.3638 0.3638 0.9183 0.9183 0.9901 0.9901 1.4200 1.4200 2.4962 2.4962 2.7631 2.7631 3.1042 3.1042 3.4778 3.4778 3.8670 3.8670 4.1170 4.1170 4.3243 4.3243 4.4916 4.4916 8.1922 8.1922 8.3881 8.3881 8.4374 8.4374 9.2312 9.2312 9.2658 9.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2565-0.0000 ( 5075 PWs) bands (ev): -43.6403 -43.6403 -43.6049 -43.6049 -22.7140 -22.7140 -22.6114 -22.6114 -22.2252 -22.2252 -22.1636 -22.1636 -22.0348 -22.0348 -22.0003 -22.0003 -12.4109 -12.4109 -12.0194 -12.0194 -8.6266 -8.6266 -8.5141 -8.5141 0.3810 0.3810 1.1032 1.1032 1.1906 1.1906 1.2806 1.2806 2.1020 2.1020 2.2355 2.2355 3.0424 3.0424 3.2712 3.2712 3.3742 3.3742 3.8711 3.8711 4.2937 4.2937 4.5079 4.5079 8.3483 8.3483 8.3666 8.3666 8.6823 8.6823 8.9499 8.9499 9.2608 9.2610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2565 0.1360 ( 5073 PWs) bands (ev): -43.6403 -43.6403 -43.6049 -43.6049 -22.7140 -22.7140 -22.6114 -22.6114 -22.2252 -22.2252 -22.1637 -22.1637 -22.0348 -22.0348 -22.0003 -22.0003 -12.4107 -12.4107 -12.0194 -12.0194 -8.6403 -8.6403 -8.5002 -8.5002 0.3747 0.3747 1.1039 1.1039 1.1721 1.1721 1.3736 1.3736 2.0997 2.0997 2.2719 2.2719 2.7931 2.7931 2.9603 2.9603 3.7299 3.7299 3.9999 3.9999 4.3523 4.3523 4.4737 4.4737 8.3355 8.3355 8.3874 8.3874 8.6771 8.6772 8.8479 8.8479 9.2630 9.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3848-0.0000 ( 5051 PWs) bands (ev): -43.6278 -43.6278 -43.6152 -43.6152 -22.7105 -22.7105 -22.6759 -22.6759 -22.2108 -22.2108 -22.1893 -22.1893 -22.0297 -22.0297 -22.0157 -22.0157 -12.1512 -12.1512 -12.0066 -12.0066 -8.5464 -8.5464 -8.5057 -8.5057 0.7372 0.7372 1.2332 1.2332 1.2412 1.2412 1.3271 1.3271 1.4518 1.4518 1.6703 1.6703 2.9249 2.9249 2.9979 2.9979 3.3608 3.3608 3.6300 3.6300 4.3817 4.3817 4.4564 4.4564 8.2436 8.2436 8.2503 8.2503 8.8985 8.8985 9.0553 9.0553 9.0761 9.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3848 0.1360 ( 5044 PWs) bands (ev): -43.6278 -43.6278 -43.6151 -43.6151 -22.7105 -22.7105 -22.6759 -22.6759 -22.2108 -22.2108 -22.1893 -22.1893 -22.0297 -22.0297 -22.0156 -22.0156 -12.1512 -12.1512 -12.0065 -12.0065 -8.5516 -8.5516 -8.5007 -8.5007 0.7490 0.7490 1.2878 1.2878 1.3179 1.3179 1.3365 1.3365 1.4706 1.4706 1.6697 1.6697 2.5259 2.5259 2.5962 2.5962 3.7910 3.7910 3.9151 3.9151 4.4112 4.4112 4.4563 4.4563 8.2472 8.2472 8.2525 8.2525 8.7911 8.7911 9.0192 9.0192 9.0614 9.0614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5083 PWs) bands (ev): -43.6484 -43.6484 -43.5972 -43.5972 -22.6993 -22.6993 -22.5380 -22.5380 -22.2295 -22.2295 -22.1500 -22.1500 -22.0302 -22.0302 -22.0006 -22.0006 -12.6939 -12.6939 -12.1655 -12.1655 -8.6790 -8.6790 -8.5121 -8.5121 0.6973 0.6973 0.7278 0.7278 1.1343 1.1343 1.3123 1.3123 2.4417 2.4417 3.0185 3.0185 3.0667 3.0667 3.5282 3.5282 3.6836 3.6836 4.0222 4.0222 4.1260 4.1260 4.4547 4.4547 8.0748 8.0748 8.5658 8.5658 8.7381 8.7381 9.1895 9.1895 9.5862 9.5863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1360 ( 5090 PWs) bands (ev): -43.6484 -43.6484 -43.5972 -43.5972 -22.6993 -22.6993 -22.5380 -22.5380 -22.2295 -22.2295 -22.1500 -22.1500 -22.0302 -22.0302 -22.0006 -22.0006 -12.6937 -12.6937 -12.1655 -12.1655 -8.6936 -8.6936 -8.4971 -8.4971 0.6579 0.6579 0.7275 0.7275 1.0645 1.0645 1.4251 1.4251 2.5573 2.5573 2.9847 2.9847 3.0707 3.0707 3.4249 3.4249 3.7126 3.7126 3.9621 3.9621 4.1576 4.1576 4.4366 4.4366 8.0647 8.0647 8.5768 8.5768 8.7392 8.7392 9.1997 9.1997 9.5539 9.5539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1283-0.0000 ( 5075 PWs) bands (ev): -43.6452 -43.6452 -43.5991 -43.5991 -22.7050 -22.7050 -22.5607 -22.5607 -22.2395 -22.2395 -22.1473 -22.1473 -22.0417 -22.0417 -22.0006 -22.0006 -12.5966 -12.5966 -12.1114 -12.1114 -8.6484 -8.6484 -8.4970 -8.4970 0.4988 0.4988 0.8154 0.8154 1.3149 1.3149 1.3378 1.3378 2.1478 2.1478 2.9448 2.9448 3.0855 3.0855 3.5286 3.5286 3.6590 3.6590 3.8661 3.8661 4.0379 4.0379 4.2251 4.2251 8.2370 8.2370 8.6128 8.6128 8.7111 8.7111 9.1718 9.1718 9.2586 9.2586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1283 0.1360 ( 5088 PWs) bands (ev): -43.6452 -43.6452 -43.5991 -43.5991 -22.7050 -22.7050 -22.5607 -22.5607 -22.2395 -22.2395 -22.1473 -22.1473 -22.0417 -22.0417 -22.0006 -22.0006 -12.5964 -12.5964 -12.1114 -12.1114 -8.6619 -8.6619 -8.4831 -8.4831 0.4804 0.4804 0.8102 0.8102 1.2422 1.2422 1.4420 1.4420 2.1804 2.1804 2.9663 2.9663 3.0793 3.0793 3.4195 3.4195 3.6894 3.6894 3.8667 3.8667 4.0464 4.0464 4.2208 4.2208 8.2411 8.2411 8.6185 8.6185 8.7093 8.7093 9.1834 9.1835 9.2285 9.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2565-0.0000 ( 5072 PWs) bands (ev): -43.6368 -43.6368 -43.6048 -43.6048 -22.7171 -22.7171 -22.6171 -22.6171 -22.2538 -22.2538 -22.1470 -22.1470 -22.0620 -22.0620 -22.0025 -22.0025 -12.3587 -12.3587 -12.0079 -12.0079 -8.5734 -8.5734 -8.4668 -8.4668 0.4039 0.4039 0.9607 0.9607 1.3623 1.3623 1.5309 1.5309 1.5673 1.5673 2.6742 2.6742 3.0095 3.0095 3.2798 3.2798 3.4674 3.4674 3.7305 3.7305 3.8622 3.8622 4.0556 4.0556 8.4587 8.4587 8.5491 8.5491 8.7281 8.7281 8.9555 8.9555 9.1110 9.1110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2565 0.1360 ( 5080 PWs) bands (ev): -43.6368 -43.6368 -43.6049 -43.6049 -22.7171 -22.7171 -22.6171 -22.6171 -22.2538 -22.2538 -22.1470 -22.1470 -22.0620 -22.0620 -22.0025 -22.0025 -12.3586 -12.3586 -12.0080 -12.0080 -8.5833 -8.5833 -8.4569 -8.4569 0.3973 0.3973 0.9688 0.9688 1.4222 1.4222 1.5103 1.5103 1.5771 1.5771 2.6735 2.6735 2.8803 2.8803 3.0859 3.0859 3.6312 3.6312 3.7822 3.7822 3.9238 3.9238 4.0676 4.0676 8.4873 8.4873 8.5458 8.5462 8.6919 8.6920 8.9360 8.9360 9.1969 9.2449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3848-0.0000 ( 5066 PWs) bands (ev): -43.6254 -43.6254 -43.6140 -43.6140 -22.7211 -22.7211 -22.6715 -22.6715 -22.2592 -22.2592 -22.1531 -22.1531 -22.0708 -22.0708 -22.0060 -22.0060 -12.1106 -12.1106 -11.9807 -11.9807 -8.4961 -8.4961 -8.4575 -8.4575 0.5863 0.5863 1.0041 1.0041 1.2181 1.2181 1.3797 1.3797 1.6337 1.6337 2.0016 2.0016 2.9769 2.9769 3.0384 3.0384 3.4384 3.4384 3.6503 3.6503 3.8532 3.8532 3.9617 3.9617 8.3955 8.3955 8.4132 8.4132 8.7319 8.7319 8.8774 8.8774 9.1508 9.1509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3848 0.1360 ( 5061 PWs) bands (ev): -43.6254 -43.6254 -43.6140 -43.6140 -22.7211 -22.7211 -22.6715 -22.6715 -22.2592 -22.2592 -22.1531 -22.1531 -22.0708 -22.0708 -22.0060 -22.0060 -12.1106 -12.1106 -11.9808 -11.9808 -8.4999 -8.4999 -8.4539 -8.4539 0.5824 0.5824 0.9944 0.9944 1.2651 1.2651 1.4733 1.4733 1.6375 1.6375 1.9889 1.9889 2.6986 2.6986 2.7750 2.7750 3.6684 3.6684 3.7445 3.7445 3.9396 3.9396 4.0201 4.0201 8.3800 8.3800 8.4202 8.4202 8.7252 8.7252 8.9436 8.9436 9.1553 9.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5079 PWs) bands (ev): -43.6366 -43.6366 -43.6011 -43.6011 -22.6981 -22.6981 -22.5917 -22.5917 -22.2121 -22.2121 -22.1812 -22.1812 -22.0487 -22.0487 -22.0287 -22.0287 -12.5465 -12.5465 -12.1872 -12.1872 -8.5339 -8.5339 -8.4038 -8.4038 0.8048 0.8048 0.9632 0.9632 1.2667 1.2667 1.5965 1.5965 2.3985 2.3985 2.5112 2.5112 2.6176 2.6176 2.6293 2.6293 3.3426 3.3426 3.6795 3.6795 4.2996 4.2996 4.5475 4.5475 8.3392 8.3392 8.8012 8.8012 8.9893 8.9893 9.0246 9.0246 9.4754 9.4754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1360 ( 5078 PWs) bands (ev): -43.6366 -43.6366 -43.6011 -43.6011 -22.6981 -22.6981 -22.5917 -22.5917 -22.2121 -22.2121 -22.1813 -22.1813 -22.0487 -22.0487 -22.0287 -22.0287 -12.5464 -12.5464 -12.1872 -12.1872 -8.5373 -8.5373 -8.4004 -8.4004 0.8006 0.8006 0.9632 0.9632 1.3261 1.3261 1.5590 1.5590 2.3684 2.3684 2.4815 2.4815 2.5293 2.5293 2.6932 2.6932 3.4212 3.4212 3.6812 3.6812 4.3222 4.3222 4.5302 4.5302 8.3159 8.3159 8.6769 8.6769 9.0210 9.0210 9.0479 9.0479 9.4802 9.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1283-0.0000 ( 5084 PWs) bands (ev): -43.6342 -43.6342 -43.6023 -43.6023 -22.7067 -22.7067 -22.6052 -22.6052 -22.2508 -22.2508 -22.1498 -22.1498 -22.0767 -22.0767 -22.0180 -22.0180 -12.4553 -12.4553 -12.1251 -12.1251 -8.5059 -8.5059 -8.3878 -8.3878 0.6719 0.6719 0.8925 0.8925 1.2990 1.2990 1.8195 1.8195 1.8387 1.8387 2.4734 2.4734 2.6500 2.6500 3.0240 3.0240 3.3425 3.3425 3.6774 3.6774 4.0799 4.0799 4.3020 4.3020 8.3888 8.3888 8.7296 8.7296 8.9743 8.9743 9.1046 9.1046 9.1575 9.1575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1283 0.1360 ( 5066 PWs) bands (ev): -43.6342 -43.6342 -43.6023 -43.6023 -22.7067 -22.7067 -22.6052 -22.6052 -22.2508 -22.2508 -22.1498 -22.1498 -22.0767 -22.0767 -22.0179 -22.0179 -12.4552 -12.4552 -12.1250 -12.1250 -8.5090 -8.5090 -8.3847 -8.3847 0.6722 0.6722 0.8905 0.8905 1.3538 1.3538 1.7720 1.7720 1.8271 1.8271 2.4507 2.4507 2.6121 2.6121 3.0420 3.0420 3.4260 3.4260 3.6508 3.6508 4.0957 4.0957 4.2826 4.2826 8.3865 8.3865 8.6845 8.6845 8.9833 8.9833 9.0925 9.0926 9.1775 9.1775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2565-0.0000 ( 5076 PWs) bands (ev): -43.6279 -43.6279 -43.6058 -43.6058 -22.7257 -22.7257 -22.6438 -22.6438 -22.2846 -22.2846 -22.1283 -22.1283 -22.1132 -22.1132 -22.0145 -22.0145 -12.2364 -12.2364 -11.9970 -11.9970 -8.4382 -8.4382 -8.3549 -8.3549 0.3545 0.3545 1.0120 1.0120 1.1259 1.1259 1.5474 1.5474 2.0405 2.0405 2.5619 2.5619 2.7139 2.7139 2.9196 2.9196 3.2862 3.2862 3.5358 3.5358 3.7721 3.7721 3.9142 3.9142 8.4378 8.4378 8.5185 8.5185 8.6953 8.6953 8.9556 8.9556 9.1700 9.1701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2565 0.1360 ( 5060 PWs) bands (ev): -43.6279 -43.6279 -43.6058 -43.6058 -22.7257 -22.7257 -22.6438 -22.6438 -22.2847 -22.2847 -22.1283 -22.1283 -22.1132 -22.1132 -22.0144 -22.0144 -12.2363 -12.2363 -11.9971 -11.9971 -8.4404 -8.4404 -8.3527 -8.3527 0.3539 0.3539 1.0079 1.0079 1.1337 1.1337 1.5990 1.5990 1.9912 1.9912 2.5562 2.5562 2.6935 2.6935 2.9049 2.9049 3.3247 3.3247 3.5150 3.5150 3.7896 3.7896 3.8946 3.8946 8.4695 8.4695 8.5694 8.5694 8.7091 8.7091 8.9800 8.9800 9.1566 9.1569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3848-0.0000 ( 5069 PWs) bands (ev): -43.6197 -43.6197 -43.6118 -43.6118 -22.7385 -22.7385 -22.6841 -22.6841 -22.2940 -22.2940 -22.1531 -22.1531 -22.1046 -22.1046 -22.0168 -22.0168 -12.0207 -12.0207 -11.9318 -11.9318 -8.3703 -8.3703 -8.3401 -8.3401 0.2785 0.2785 0.5110 0.5110 1.5413 1.5413 1.7232 1.7232 2.0278 2.0278 2.2854 2.2854 2.6446 2.6446 2.7478 2.7478 3.2588 3.2588 3.3883 3.3883 3.6264 3.6264 3.7219 3.7219 8.3678 8.3678 8.4301 8.4301 8.5324 8.5324 8.6829 8.6829 9.3817 9.3817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3848 0.1360 ( 5060 PWs) bands (ev): -43.6197 -43.6197 -43.6118 -43.6118 -22.7385 -22.7385 -22.6841 -22.6841 -22.2940 -22.2940 -22.1531 -22.1531 -22.1046 -22.1046 -22.0168 -22.0168 -12.0207 -12.0207 -11.9318 -11.9318 -8.3711 -8.3711 -8.3393 -8.3393 0.2760 0.2760 0.5058 0.5058 1.5680 1.5680 1.7837 1.7837 2.0174 2.0174 2.2635 2.2635 2.6221 2.6221 2.7602 2.7602 3.1608 3.1608 3.3132 3.3132 3.7000 3.7000 3.7488 3.7488 8.3885 8.3885 8.4868 8.4868 8.6061 8.6061 8.7623 8.7623 9.3589 9.3589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5068 PWs) bands (ev): -43.6220 -43.6220 -43.6093 -43.6093 -22.6884 -22.6884 -22.6523 -22.6523 -22.2058 -22.2058 -22.1954 -22.1954 -22.0606 -22.0606 -22.0462 -22.0462 -12.3841 -12.3841 -12.2579 -12.2579 -8.3818 -8.3818 -8.3303 -8.3303 0.9603 0.9603 1.1533 1.1533 1.3563 1.3563 1.6600 1.6600 1.7920 1.7920 1.8965 1.8965 2.6119 2.6119 2.7070 2.7070 3.2179 3.2179 3.2953 3.2953 4.5078 4.5078 4.6024 4.6024 8.6130 8.6130 8.8309 8.8309 8.9181 8.9181 9.0346 9.0346 9.4079 9.4080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1360 ( 5048 PWs) bands (ev): -43.6220 -43.6220 -43.6093 -43.6093 -22.6884 -22.6884 -22.6523 -22.6523 -22.2057 -22.2057 -22.1954 -22.1954 -22.0605 -22.0605 -22.0461 -22.0461 -12.3841 -12.3841 -12.2578 -12.2578 -8.3806 -8.3806 -8.3314 -8.3314 0.9456 0.9456 1.1313 1.1313 1.3564 1.3564 1.7578 1.7578 1.8158 1.8158 1.8965 1.8965 2.3964 2.3964 2.7987 2.7987 3.2406 3.2406 3.3173 3.3173 4.5179 4.5179 4.5940 4.5940 8.5999 8.5999 8.8039 8.8039 8.8539 8.8539 9.0135 9.0135 9.4153 9.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1283-0.0000 ( 5076 PWs) bands (ev): -43.6207 -43.6207 -43.6093 -43.6093 -22.7037 -22.7037 -22.6568 -22.6568 -22.2546 -22.2546 -22.1528 -22.1528 -22.0965 -22.0965 -22.0303 -22.0303 -12.3018 -12.3018 -12.1856 -12.1856 -8.3580 -8.3580 -8.3112 -8.3112 0.7970 0.7970 1.0680 1.0680 1.2089 1.2089 1.5028 1.5028 1.8499 1.8499 1.9530 1.9530 2.7352 2.7352 2.9548 2.9548 3.2399 3.2399 3.3274 3.3274 4.2730 4.2730 4.3592 4.3592 8.5927 8.5927 8.7066 8.7066 8.9704 8.9704 9.0134 9.0134 9.1945 9.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1283 0.1360 ( 5050 PWs) bands (ev): -43.6207 -43.6207 -43.6093 -43.6093 -22.7036 -22.7036 -22.6568 -22.6568 -22.2546 -22.2546 -22.1528 -22.1528 -22.0965 -22.0965 -22.0303 -22.0303 -12.3017 -12.3017 -12.1856 -12.1856 -8.3569 -8.3569 -8.3122 -8.3122 0.7943 0.7943 1.0424 1.0424 1.2154 1.2154 1.5318 1.5318 1.9045 1.9045 1.9628 1.9628 2.5497 2.5497 3.0281 3.0281 3.2511 3.2511 3.3532 3.3532 4.2864 4.2864 4.3552 4.3552 8.5910 8.5910 8.7188 8.7188 8.9540 8.9540 8.9659 8.9659 9.1776 9.1776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2565-0.0000 ( 5064 PWs) bands (ev): -43.6176 -43.6176 -43.6097 -43.6097 -22.7307 -22.7307 -22.6829 -22.6829 -22.2844 -22.2844 -22.1658 -22.1658 -22.1030 -22.1030 -22.0298 -22.0298 -12.1105 -12.1105 -12.0261 -12.0261 -8.3020 -8.3020 -8.2690 -8.2690 0.3452 0.3452 0.5639 0.5639 1.4333 1.4333 1.6204 1.6204 2.0232 2.0232 2.0550 2.0550 2.7620 2.7620 3.0290 3.0290 3.2072 3.2072 3.3649 3.3649 3.8328 3.8328 3.9072 3.9072 8.4527 8.4527 8.4720 8.4720 8.6591 8.6591 8.7675 8.7675 9.3368 9.3368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2565 0.1360 ( 5075 PWs) bands (ev): -43.6176 -43.6176 -43.6097 -43.6097 -22.7307 -22.7307 -22.6829 -22.6829 -22.2844 -22.2844 -22.1658 -22.1658 -22.1030 -22.1030 -22.0298 -22.0298 -12.1105 -12.1105 -12.0261 -12.0261 -8.3012 -8.3012 -8.2698 -8.2698 0.3500 0.3500 0.5602 0.5602 1.4360 1.4360 1.6272 1.6272 2.0386 2.0386 2.0803 2.0803 2.6456 2.6456 3.0105 3.0105 3.2445 3.2445 3.3773 3.3773 3.8650 3.8650 3.9085 3.9085 8.4863 8.4863 8.5133 8.5133 8.6593 8.6593 8.7450 8.7450 9.2887 9.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3848-0.0000 ( 5052 PWs) bands (ev): -43.6139 -43.6139 -43.6111 -43.6111 -22.7457 -22.7457 -22.7183 -22.7183 -22.2797 -22.2797 -22.2120 -22.2120 -22.0802 -22.0802 -22.0406 -22.0406 -11.9415 -11.9415 -11.9100 -11.9100 -8.2512 -8.2512 -8.2392 -8.2392 0.0895 0.0895 0.1663 0.1663 1.8676 1.8676 1.9717 1.9717 2.1235 2.1235 2.1438 2.1438 2.5185 2.5185 2.5809 2.5809 3.2149 3.2149 3.3051 3.3051 3.5818 3.5818 3.6210 3.6210 8.3146 8.3146 8.3471 8.3471 8.5306 8.5306 8.5879 8.5879 9.5382 9.5383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3848 0.1360 ( 5061 PWs) bands (ev): -43.6139 -43.6139 -43.6111 -43.6111 -22.7458 -22.7458 -22.7183 -22.7183 -22.2797 -22.2797 -22.2121 -22.2121 -22.0802 -22.0802 -22.0406 -22.0406 -11.9416 -11.9416 -11.9100 -11.9100 -8.2509 -8.2509 -8.2395 -8.2395 0.0942 0.0942 0.1690 0.1690 1.8833 1.8833 1.9651 1.9651 2.1226 2.1226 2.1788 2.1788 2.4630 2.4630 2.5339 2.5339 3.2192 3.2192 3.3126 3.3126 3.5999 3.5999 3.6355 3.6355 8.3358 8.3358 8.3540 8.3540 8.5877 8.5877 8.6247 8.6247 9.4701 9.4701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0000 0.1360 ( 5090 PWs) bands (ev): -43.6484 -43.6484 -43.5972 -43.5972 -22.6993 -22.6993 -22.5380 -22.5380 -22.2295 -22.2295 -22.1500 -22.1500 -22.0302 -22.0302 -22.0006 -22.0006 -12.6937 -12.6937 -12.1655 -12.1655 -8.6936 -8.6936 -8.4971 -8.4971 0.6579 0.6579 0.7275 0.7275 1.0645 1.0645 1.4251 1.4251 2.5573 2.5573 2.9847 2.9847 3.0707 3.0707 3.4249 3.4249 3.7126 3.7126 3.9621 3.9621 4.1576 4.1576 4.4366 4.4366 8.0647 8.0647 8.5768 8.5768 8.7392 8.7392 9.1997 9.1997 9.5539 9.5539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1283 0.1360 ( 5088 PWs) bands (ev): -43.6452 -43.6452 -43.5991 -43.5991 -22.7050 -22.7050 -22.5607 -22.5607 -22.2395 -22.2395 -22.1473 -22.1473 -22.0417 -22.0417 -22.0006 -22.0006 -12.5964 -12.5964 -12.1114 -12.1114 -8.6619 -8.6619 -8.4831 -8.4831 0.4804 0.4804 0.8102 0.8102 1.2422 1.2422 1.4420 1.4420 2.1804 2.1804 2.9663 2.9663 3.0793 3.0793 3.4195 3.4195 3.6894 3.6894 3.8667 3.8667 4.0464 4.0464 4.2208 4.2208 8.2411 8.2411 8.6185 8.6185 8.7093 8.7093 9.1834 9.1834 9.2285 9.2285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2565 0.1360 ( 5080 PWs) bands (ev): -43.6368 -43.6368 -43.6049 -43.6049 -22.7171 -22.7171 -22.6171 -22.6171 -22.2538 -22.2538 -22.1470 -22.1470 -22.0620 -22.0620 -22.0025 -22.0025 -12.3586 -12.3586 -12.0080 -12.0080 -8.5833 -8.5833 -8.4569 -8.4569 0.3973 0.3973 0.9688 0.9688 1.4222 1.4222 1.5103 1.5103 1.5771 1.5771 2.6735 2.6735 2.8803 2.8803 3.0859 3.0859 3.6312 3.6312 3.7822 3.7822 3.9238 3.9238 4.0676 4.0676 8.4873 8.4873 8.5458 8.5458 8.6919 8.6919 8.9360 8.9360 9.1970 9.1970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3848 0.1360 ( 5061 PWs) bands (ev): -43.6254 -43.6254 -43.6140 -43.6140 -22.7211 -22.7211 -22.6715 -22.6715 -22.2592 -22.2592 -22.1531 -22.1531 -22.0708 -22.0708 -22.0060 -22.0060 -12.1106 -12.1106 -11.9808 -11.9808 -8.4999 -8.4999 -8.4539 -8.4539 0.5824 0.5824 0.9944 0.9944 1.2651 1.2651 1.4733 1.4733 1.6375 1.6375 1.9889 1.9889 2.6986 2.6986 2.7750 2.7750 3.6684 3.6684 3.7445 3.7445 3.9396 3.9396 4.0201 4.0201 8.3800 8.3800 8.4202 8.4202 8.7252 8.7252 8.9436 8.9436 9.1553 9.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000 0.1360 ( 5078 PWs) bands (ev): -43.6366 -43.6366 -43.6011 -43.6011 -22.6981 -22.6981 -22.5917 -22.5917 -22.2121 -22.2121 -22.1813 -22.1813 -22.0487 -22.0487 -22.0287 -22.0287 -12.5464 -12.5464 -12.1872 -12.1872 -8.5373 -8.5373 -8.4004 -8.4004 0.8006 0.8006 0.9632 0.9632 1.3261 1.3261 1.5590 1.5590 2.3684 2.3684 2.4815 2.4815 2.5293 2.5293 2.6932 2.6932 3.4212 3.4212 3.6812 3.6812 4.3222 4.3222 4.5302 4.5302 8.3159 8.3159 8.6769 8.6769 9.0210 9.0210 9.0479 9.0479 9.4802 9.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1283 0.1360 ( 5066 PWs) bands (ev): -43.6342 -43.6342 -43.6023 -43.6023 -22.7067 -22.7067 -22.6052 -22.6052 -22.2508 -22.2508 -22.1498 -22.1498 -22.0767 -22.0767 -22.0179 -22.0179 -12.4552 -12.4552 -12.1250 -12.1250 -8.5090 -8.5090 -8.3847 -8.3847 0.6722 0.6722 0.8905 0.8905 1.3538 1.3538 1.7720 1.7720 1.8271 1.8271 2.4507 2.4507 2.6121 2.6121 3.0420 3.0420 3.4260 3.4260 3.6508 3.6508 4.0957 4.0957 4.2826 4.2826 8.3865 8.3865 8.6845 8.6845 8.9833 8.9833 9.0926 9.0926 9.1775 9.1775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2565 0.1360 ( 5060 PWs) bands (ev): -43.6279 -43.6279 -43.6058 -43.6058 -22.7257 -22.7257 -22.6438 -22.6438 -22.2847 -22.2847 -22.1283 -22.1283 -22.1132 -22.1132 -22.0144 -22.0144 -12.2363 -12.2363 -11.9971 -11.9971 -8.4404 -8.4404 -8.3527 -8.3527 0.3539 0.3539 1.0079 1.0079 1.1337 1.1337 1.5990 1.5990 1.9912 1.9912 2.5562 2.5562 2.6935 2.6935 2.9049 2.9049 3.3247 3.3247 3.5150 3.5150 3.7896 3.7896 3.8946 3.8946 8.4695 8.4695 8.5694 8.5694 8.7091 8.7091 8.9800 8.9800 9.1564 9.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3848 0.1360 ( 5060 PWs) bands (ev): -43.6197 -43.6197 -43.6118 -43.6118 -22.7385 -22.7385 -22.6841 -22.6841 -22.2940 -22.2940 -22.1531 -22.1531 -22.1046 -22.1046 -22.0168 -22.0168 -12.0207 -12.0207 -11.9318 -11.9318 -8.3711 -8.3711 -8.3393 -8.3393 0.2760 0.2760 0.5058 0.5058 1.5680 1.5680 1.7837 1.7837 2.0174 2.0174 2.2635 2.2635 2.6221 2.6221 2.7602 2.7602 3.1608 3.1608 3.3132 3.3132 3.7000 3.7000 3.7488 3.7488 8.3885 8.3885 8.4868 8.4868 8.6061 8.6061 8.7623 8.7623 9.3589 9.3590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0000 0.1360 ( 5048 PWs) bands (ev): -43.6220 -43.6220 -43.6093 -43.6093 -22.6884 -22.6884 -22.6523 -22.6523 -22.2057 -22.2057 -22.1954 -22.1954 -22.0605 -22.0605 -22.0461 -22.0461 -12.3841 -12.3841 -12.2578 -12.2578 -8.3806 -8.3806 -8.3314 -8.3314 0.9456 0.9456 1.1313 1.1313 1.3564 1.3564 1.7578 1.7578 1.8158 1.8158 1.8965 1.8965 2.3964 2.3964 2.7987 2.7987 3.2406 3.2406 3.3173 3.3173 4.5179 4.5179 4.5940 4.5940 8.5999 8.5999 8.8039 8.8039 8.8539 8.8539 9.0135 9.0135 9.4153 9.4165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1283 0.1360 ( 5050 PWs) bands (ev): -43.6207 -43.6207 -43.6093 -43.6093 -22.7036 -22.7036 -22.6568 -22.6568 -22.2546 -22.2546 -22.1528 -22.1528 -22.0965 -22.0965 -22.0303 -22.0303 -12.3017 -12.3017 -12.1856 -12.1856 -8.3569 -8.3569 -8.3122 -8.3122 0.7943 0.7943 1.0424 1.0424 1.2154 1.2154 1.5318 1.5318 1.9045 1.9045 1.9628 1.9628 2.5498 2.5498 3.0281 3.0281 3.2511 3.2511 3.3532 3.3532 4.2864 4.2864 4.3552 4.3552 8.5910 8.5911 8.7188 8.7190 8.9540 8.9540 8.9659 8.9660 9.1780 9.1787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2565 0.1360 ( 5075 PWs) bands (ev): -43.6176 -43.6176 -43.6097 -43.6097 -22.7307 -22.7307 -22.6829 -22.6829 -22.2844 -22.2844 -22.1658 -22.1658 -22.1030 -22.1030 -22.0298 -22.0298 -12.1105 -12.1105 -12.0261 -12.0261 -8.3012 -8.3012 -8.2698 -8.2698 0.3500 0.3500 0.5602 0.5602 1.4360 1.4360 1.6272 1.6272 2.0386 2.0386 2.0803 2.0803 2.6456 2.6456 3.0105 3.0105 3.2445 3.2445 3.3773 3.3773 3.8650 3.8650 3.9085 3.9085 8.4863 8.4863 8.5133 8.5133 8.6593 8.6593 8.7450 8.7450 9.2887 9.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.3848 0.1360 ( 5061 PWs) bands (ev): -43.6139 -43.6139 -43.6111 -43.6111 -22.7458 -22.7458 -22.7183 -22.7183 -22.2797 -22.2797 -22.2121 -22.2121 -22.0802 -22.0802 -22.0406 -22.0406 -11.9416 -11.9416 -11.9100 -11.9100 -8.2509 -8.2509 -8.2395 -8.2395 0.0942 0.0942 0.1690 0.1690 1.8833 1.8833 1.9651 1.9651 2.1226 2.1226 2.1788 2.1788 2.4630 2.4630 2.5339 2.5339 3.2192 3.2192 3.3126 3.3126 3.5999 3.5999 3.6355 3.6355 8.3358 8.3358 8.3540 8.3540 8.5877 8.5877 8.6247 8.6247 9.4701 9.4701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3234 ev ! total energy = -321.18653276 Ry Harris-Foulkes estimate = -321.18653277 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.71302539 Ry hartree contribution = 155.57658832 Ry xc contribution = -67.55791966 Ry ewald contribution = -130.49217603 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ScBrO.save init_run : 1.88s CPU 2.33s WALL ( 1 calls) electrons : 72.31s CPU 76.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.74s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 62.37s CPU 66.04s WALL ( 13 calls) sum_band : 8.95s CPU 9.08s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.88s CPU 0.90s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 1188 calls) cegterg : 60.07s CPU 60.97s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.42s WALL ( 572 calls) addusdens : 0.72s CPU 0.72s WALL ( 13 calls) Called by *egterg: h_psi : 34.39s CPU 34.86s WALL ( 2726 calls) s_psi : 1.74s CPU 1.85s WALL ( 2726 calls) g_psi : 0.10s CPU 0.10s WALL ( 2110 calls) cdiaghg : 18.11s CPU 18.49s WALL ( 2682 calls) cegterg:over : 2.24s CPU 2.24s WALL ( 2110 calls) cegterg:upda : 2.16s CPU 2.12s WALL ( 2110 calls) cegterg:last : 0.72s CPU 0.64s WALL ( 572 calls) cdiaghg:chol : 1.05s CPU 1.07s WALL ( 2682 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 2682 calls) cdiaghg:para : 1.23s CPU 1.12s WALL ( 5364 calls) Called by h_psi: h_psi:vloc : 29.68s CPU 30.19s WALL ( 2726 calls) h_psi:vnl : 4.60s CPU 4.52s WALL ( 2726 calls) add_vuspsi : 2.32s CPU 2.19s WALL ( 2726 calls) General routines calbec : 3.00s CPU 3.05s WALL ( 3298 calls) fft : 0.14s CPU 0.13s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 32.72s CPU 33.16s WALL ( 426388 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 12.78s CPU 12.95s WALL ( 426914 calls) PWSCF : 1m18.10s CPU 1m28.02s WALL This run was terminated on: 16: 4:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=