Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:45 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 37 23 6 2333 1111 174 Max 39 24 7 2344 1143 183 Sum 1349 837 251 84057 40761 6497 bravais-lattice index = 14 lattice parameter (alat) = 6.8238 a.u. unit-cell volume = 853.3706 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.823801 celldm(2)= 1.121296 celldm(3)= 2.395181 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 1.121296 0.000000 ) a(3) = ( 0.000000 0.000000 2.395181 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.891825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.417505 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 1.00) Br 7.00 79.90400 Br( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1391683), wk = 0.0158730 k( 3) = ( 0.0000000 0.1486375 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1486375 0.1391683), wk = 0.0158730 k( 5) = ( 0.0000000 0.2972750 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2972750 0.1391683), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4459126 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4459126 0.1391683), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1391683), wk = 0.0317460 k( 11) = ( 0.1428571 0.1486375 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1486375 0.1391683), wk = 0.0317460 k( 13) = ( 0.1428571 0.2972750 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2972750 0.1391683), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4459126 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4459126 0.1391683), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1391683), wk = 0.0317460 k( 19) = ( 0.2857143 0.1486375 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1486375 0.1391683), wk = 0.0317460 k( 21) = ( 0.2857143 0.2972750 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2972750 0.1391683), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4459126 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4459126 0.1391683), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1391683), wk = 0.0317460 k( 27) = ( 0.4285714 0.1486375 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1486375 0.1391683), wk = 0.0317460 k( 29) = ( 0.4285714 0.2972750 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2972750 0.1391683), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4459126 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4459126 0.1391683), wk = 0.0317460 k( 33) = ( 0.0000000 0.1486375 -0.1391683), wk = 0.0158730 k( 34) = ( 0.0000000 0.2972750 -0.1391683), wk = 0.0158730 k( 35) = ( -0.1428571 0.1486375 -0.1391683), wk = 0.0317460 k( 36) = ( -0.1428571 0.2972750 -0.1391683), wk = 0.0317460 k( 37) = ( -0.2857143 0.1486375 -0.1391683), wk = 0.0317460 k( 38) = ( -0.2857143 0.2972750 -0.1391683), wk = 0.0317460 k( 39) = ( -0.4285714 0.1486375 -0.1391683), wk = 0.0317460 k( 40) = ( -0.4285714 0.2972750 -0.1391683), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 84057 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 40761 G-vectors FFT dimensions: ( 32, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 310, 62) NL pseudopotentials 0.29 Mb ( 155, 124) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2334) G-vector shells 0.01 Mb ( 1186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 310, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 51.99409, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 8.2 secs total energy = -404.33529869 Ry Harris-Foulkes estimate = -405.30121835 Ry estimated scf accuracy < 1.24572954 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 4.5 total cpu time spent up to now is 15.0 secs total energy = -404.19121861 Ry Harris-Foulkes estimate = -405.74245052 Ry estimated scf accuracy < 3.93092472 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 3.4 total cpu time spent up to now is 21.2 secs total energy = -405.00894586 Ry Harris-Foulkes estimate = -405.09943049 Ry estimated scf accuracy < 0.27575176 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 2.5 total cpu time spent up to now is 25.8 secs total energy = -405.03788491 Ry Harris-Foulkes estimate = -405.04501035 Ry estimated scf accuracy < 0.02221085 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 5.8 total cpu time spent up to now is 32.0 secs total energy = -405.03982671 Ry Harris-Foulkes estimate = -405.04057190 Ry estimated scf accuracy < 0.00221906 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 6.0 total cpu time spent up to now is 39.3 secs total energy = -405.04040051 Ry Harris-Foulkes estimate = -405.04057707 Ry estimated scf accuracy < 0.00046264 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-07, avg # of iterations = 1.3 total cpu time spent up to now is 43.3 secs total energy = -405.04042794 Ry Harris-Foulkes estimate = -405.04045182 Ry estimated scf accuracy < 0.00005143 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-08, avg # of iterations = 3.2 total cpu time spent up to now is 49.6 secs total energy = -405.04045104 Ry Harris-Foulkes estimate = -405.04045419 Ry estimated scf accuracy < 0.00000717 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.4 total cpu time spent up to now is 53.6 secs total energy = -405.04045196 Ry Harris-Foulkes estimate = -405.04045207 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 60.9 secs total energy = -405.04045243 Ry Harris-Foulkes estimate = -405.04045250 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -405.04045240 Ry Harris-Foulkes estimate = -405.04045244 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5131 PWs) bands (ev): -12.9761 -12.9761 -12.0505 -12.0505 -8.9990 -8.9990 -8.7082 -8.7082 -8.3902 -8.3902 -8.2921 -8.2921 -8.2251 -8.2251 -7.8395 -7.8395 -7.6330 -7.6330 -7.5058 -7.5058 -7.4225 -7.4225 -7.2757 -7.2757 -7.2672 -7.2672 -6.1915 -6.1915 0.2592 0.2592 0.9441 0.9441 1.6617 1.6617 1.7936 1.7936 3.8303 3.8303 3.8907 3.8907 4.0848 4.0848 4.2299 4.2299 4.3500 4.3500 4.6629 4.6629 4.6866 4.6866 4.9020 4.9020 7.2270 7.2270 9.7005 9.7005 11.0715 11.0715 11.4081 11.4081 13.1548 13.3185 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 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 0.1392 ( 5109 PWs) bands (ev): -12.9759 -12.9759 -12.0507 -12.0507 -8.9421 -8.9421 -8.7976 -8.7976 -8.3898 -8.3898 -8.2959 -8.2959 -8.1984 -8.1984 -7.8411 -7.8411 -7.6286 -7.6286 -7.5060 -7.5060 -7.4217 -7.4217 -7.2759 -7.2759 -7.2478 -7.2478 -6.1993 -6.1993 0.0842 0.0842 0.9474 0.9474 1.7535 1.7535 2.1790 2.1790 3.7155 3.7155 3.8074 3.8074 3.9715 3.9715 4.0974 4.0974 4.2862 4.2862 4.5796 4.5796 4.6918 4.6918 4.9453 4.9453 7.7913 7.7913 9.3546 9.3546 10.9699 10.9699 11.4718 11.4718 12.6471 12.6471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486-0.0000 ( 5119 PWs) bands (ev): -12.8834 -12.8834 -12.0728 -12.0728 -8.9641 -8.9641 -8.7064 -8.7064 -8.3840 -8.3840 -8.2851 -8.2851 -8.2162 -8.2162 -7.8192 -7.8192 -7.6240 -7.6240 -7.5151 -7.5151 -7.4129 -7.4129 -7.3159 -7.3159 -7.2223 -7.2223 -6.3441 -6.3441 0.1163 0.1163 1.2232 1.2232 1.4995 1.4995 1.9098 1.9098 3.2888 3.2888 3.7494 3.7494 3.9842 3.9842 3.9862 3.9862 4.3217 4.3217 4.4756 4.4756 4.6967 4.6967 4.8830 4.8830 7.8800 7.8800 9.8290 9.8290 11.3163 11.3163 11.5385 11.5385 13.2312 13.2312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486 0.1392 ( 5113 PWs) bands (ev): -12.8832 -12.8832 -12.0729 -12.0729 -8.9118 -8.9118 -8.7836 -8.7836 -8.3851 -8.3851 -8.2867 -8.2867 -8.1980 -8.1980 -7.8189 -7.8189 -7.6209 -7.6209 -7.5147 -7.5147 -7.4132 -7.4132 -7.3073 -7.3073 -7.2149 -7.2149 -6.3501 -6.3501 -0.0126 -0.0126 1.2224 1.2224 1.8081 1.8081 1.9288 1.9288 3.2414 3.2414 3.5667 3.5667 3.7982 3.7982 4.1118 4.1118 4.2911 4.2911 4.4601 4.4601 4.7028 4.7028 4.9135 4.9135 8.2413 8.2413 9.4984 9.4984 11.4023 11.4023 11.5817 11.5817 12.8675 12.8675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973-0.0000 ( 5081 PWs) bands (ev): -12.6463 -12.6463 -12.1676 -12.1676 -8.8777 -8.8777 -8.7228 -8.7228 -8.3636 -8.3636 -8.2999 -8.2999 -8.1253 -8.1253 -7.8289 -7.8289 -7.5940 -7.5940 -7.5307 -7.5307 -7.3786 -7.3786 -7.2954 -7.2954 -7.2082 -7.2082 -6.7014 -6.7014 0.0354 0.0354 0.8626 0.8626 1.7607 1.7607 2.3072 2.3072 3.0397 3.0397 3.2645 3.2645 3.4073 3.4073 3.6729 3.6729 4.0385 4.0385 4.2402 4.2402 4.7639 4.7639 4.8724 4.8724 8.9463 8.9463 9.9079 9.9079 11.1673 11.1673 11.9390 11.9390 13.7713 13.7713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973 0.1392 ( 5101 PWs) bands (ev): -12.6462 -12.6462 -12.1677 -12.1677 -8.8435 -8.8435 -8.7648 -8.7648 -8.3661 -8.3661 -8.2970 -8.2970 -8.1239 -8.1239 -7.8266 -7.8266 -7.5940 -7.5940 -7.5307 -7.5307 -7.3795 -7.3795 -7.2884 -7.2884 -7.2081 -7.2081 -6.7035 -6.7035 -0.0308 -0.0308 0.9786 0.9786 1.8318 1.8318 2.3127 2.3127 2.8880 2.8880 3.0719 3.0719 3.4059 3.4059 3.7340 3.7340 4.0867 4.0867 4.3393 4.3393 4.7635 4.7635 4.8912 4.8912 9.0626 9.0626 9.6913 9.6913 11.3496 11.3496 12.0961 12.0961 13.3918 13.3918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4459 0.0000 ( 5070 PWs) bands (ev): -12.3711 -12.3711 -12.3711 -12.3711 -8.7832 -8.7832 -8.7832 -8.7832 -8.3323 -8.3323 -8.3323 -8.3323 -7.9578 -7.9578 -7.9578 -7.9578 -7.5584 -7.5584 -7.5584 -7.5584 -7.3077 -7.3077 -7.3077 -7.3077 -7.0528 -7.0528 -7.0528 -7.0528 0.2704 0.2704 0.2704 0.2704 2.3489 2.3489 2.3489 2.3489 2.8610 2.8610 2.8610 2.8610 3.5931 3.5931 3.5931 3.5931 3.8173 3.8173 3.8173 3.8173 4.8369 4.8369 4.8369 4.8369 9.6571 9.6571 9.6571 9.6571 11.4592 11.4592 11.4592 11.4592 14.0939 14.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4459 0.1392 ( 5088 PWs) bands (ev): -12.3711 -12.3711 -12.3711 -12.3711 -8.7828 -8.7828 -8.7828 -8.7828 -8.3327 -8.3327 -8.3327 -8.3327 -7.9584 -7.9584 -7.9584 -7.9584 -7.5586 -7.5586 -7.5586 -7.5586 -7.3085 -7.3085 -7.3085 -7.3085 -7.0518 -7.0518 -7.0518 -7.0518 0.2798 0.2798 0.2798 0.2798 2.4531 2.4531 2.4531 2.4531 2.8501 2.8501 2.8501 2.8501 3.1551 3.1551 3.1551 3.1551 4.1682 4.1682 4.1682 4.1682 4.8429 4.8429 4.8429 4.8429 9.6035 9.6035 9.6035 9.6035 11.5809 11.5809 11.5809 11.5809 13.8559 13.8559 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 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 ( 5123 PWs) bands (ev): -12.9126 -12.9126 -12.0795 -12.0795 -9.0083 -9.0083 -8.8478 -8.8478 -8.3313 -8.3313 -8.1917 -8.1917 -8.1453 -8.1453 -7.8263 -7.8263 -7.5376 -7.5376 -7.4735 -7.4735 -7.4021 -7.4021 -7.3358 -7.3358 -7.1519 -7.1519 -6.2626 -6.2626 0.2364 0.2364 1.0944 1.0944 1.5385 1.5385 1.8017 1.8017 3.1286 3.1286 3.7064 3.7064 3.7779 3.7779 3.9039 3.9039 4.2939 4.2939 4.4034 4.4034 4.6164 4.6164 4.7758 4.7758 8.0309 8.0309 9.9619 9.9619 11.5369 11.5369 12.1765 12.1765 12.5832 12.5832 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 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 0.1392 ( 5104 PWs) bands (ev): -12.9125 -12.9125 -12.0796 -12.0796 -8.9838 -8.9838 -8.8737 -8.8737 -8.3335 -8.3335 -8.2161 -8.2161 -8.1284 -8.1284 -7.8242 -7.8242 -7.5461 -7.5461 -7.4715 -7.4715 -7.4006 -7.4006 -7.3347 -7.3347 -7.1302 -7.1302 -6.2655 -6.2655 0.1336 0.1336 1.0967 1.0967 1.4807 1.4807 2.0652 2.0652 3.2349 3.2349 3.6744 3.6744 3.7674 3.7674 3.9843 3.9843 4.0927 4.0927 4.3389 4.3389 4.5392 4.5392 4.7453 4.7453 8.3192 8.3192 9.8132 9.8132 11.4738 11.4738 12.2028 12.2028 12.5984 12.5984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486-0.0000 ( 5101 PWs) bands (ev): -12.8246 -12.8246 -12.0948 -12.0948 -8.9810 -8.9810 -8.8414 -8.8414 -8.3200 -8.3200 -8.1915 -8.1915 -8.1354 -8.1354 -7.8065 -7.8065 -7.5291 -7.5291 -7.4837 -7.4837 -7.3889 -7.3889 -7.3428 -7.3428 -7.1404 -7.1404 -6.3975 -6.3975 0.0441 0.0441 1.1229 1.1229 1.4952 1.4952 2.0038 2.0038 2.8794 2.8794 3.2319 3.2319 3.8546 3.8546 4.0698 4.0698 4.1869 4.1869 4.3896 4.3896 4.4424 4.4424 4.6764 4.6764 8.4556 8.4556 10.0698 10.0698 11.9377 11.9377 12.0456 12.0456 12.8930 12.8930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486 0.1392 ( 5102 PWs) bands (ev): -12.8244 -12.8244 -12.0949 -12.0949 -8.9588 -8.9588 -8.8643 -8.8643 -8.3230 -8.3230 -8.2062 -8.2062 -8.1270 -8.1270 -7.8041 -7.8041 -7.5368 -7.5368 -7.4818 -7.4818 -7.3884 -7.3884 -7.3397 -7.3397 -7.1248 -7.1248 -6.3997 -6.3997 -0.0196 -0.0196 1.0834 1.0834 1.6436 1.6436 1.9829 1.9829 3.0922 3.0922 3.1480 3.1480 3.7828 3.7828 3.9374 3.9374 4.1254 4.1254 4.4163 4.4163 4.4789 4.4789 4.6674 4.6674 8.6477 8.6477 9.9422 9.9422 11.8700 11.8700 12.0491 12.0491 12.8837 12.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2973-0.0000 ( 5093 PWs) bands (ev): -12.6017 -12.6017 -12.1706 -12.1706 -8.9184 -8.9184 -8.8369 -8.8369 -8.2781 -8.2781 -8.2005 -8.2005 -8.0848 -8.0848 -7.8081 -7.8081 -7.5049 -7.5049 -7.4850 -7.4850 -7.3662 -7.3662 -7.3094 -7.3094 -7.1377 -7.1377 -6.7218 -6.7218 -0.1272 -0.1272 0.7059 0.7059 1.4281 1.4281 2.4401 2.4401 2.7376 2.7376 3.2328 3.2328 3.6381 3.6381 3.6961 3.6961 3.9332 3.9332 4.1635 4.1635 4.4665 4.4665 4.5474 4.5474 9.3300 9.3300 10.1751 10.1751 11.4834 11.4834 12.1478 12.1478 13.8281 13.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2973 0.1392 ( 5095 PWs) bands (ev): -12.6016 -12.6016 -12.1706 -12.1706 -8.9048 -8.9048 -8.8501 -8.8501 -8.2820 -8.2820 -8.1991 -8.1991 -8.0879 -8.0879 -7.8057 -7.8057 -7.5100 -7.5100 -7.4830 -7.4830 -7.3665 -7.3665 -7.3062 -7.3062 -7.1336 -7.1336 -6.7220 -6.7220 -0.1570 -0.1570 0.7526 0.7526 1.4451 1.4451 2.5551 2.5551 2.7666 2.7666 2.9871 2.9871 3.4324 3.4324 3.6488 3.6488 4.0514 4.0514 4.3033 4.3033 4.4641 4.4641 4.6379 4.6379 9.3804 9.3804 10.1121 10.1121 11.4116 11.4116 12.1853 12.1853 13.6448 13.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4459 0.0000 ( 5092 PWs) bands (ev): -12.3525 -12.3525 -12.3454 -12.3454 -8.8672 -8.8672 -8.8544 -8.8544 -8.2433 -8.2433 -8.2143 -8.2143 -8.0142 -8.0142 -7.8645 -7.8645 -7.4890 -7.4890 -7.4849 -7.4849 -7.3454 -7.3454 -7.2386 -7.2386 -7.0675 -7.0675 -7.0171 -7.0171 0.0669 0.0669 0.0855 0.0855 1.8657 1.8657 1.9450 1.9450 3.2304 3.2304 3.2455 3.2455 3.5040 3.5040 3.7278 3.7278 3.7830 3.7830 3.8629 3.8629 4.3589 4.3589 4.4996 4.4996 9.9398 9.9398 10.0495 10.0495 11.5592 11.5592 11.5805 11.5805 14.1015 14.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4459 0.1392 ( 5092 PWs) bands (ev): -12.3525 -12.3525 -12.3454 -12.3454 -8.8671 -8.8671 -8.8541 -8.8541 -8.2437 -8.2437 -8.2141 -8.2141 -8.0142 -8.0142 -7.8649 -7.8649 -7.4895 -7.4895 -7.4850 -7.4850 -7.3456 -7.3456 -7.2385 -7.2385 -7.0669 -7.0669 -7.0173 -7.0173 0.0687 0.0687 0.0872 0.0872 1.9871 1.9871 2.0709 2.0709 2.8679 2.8679 2.9058 2.9058 3.4958 3.4958 3.6983 3.6983 4.0026 4.0026 4.0041 4.0041 4.4345 4.4345 4.6070 4.6070 9.9366 9.9366 10.0370 10.0370 11.4663 11.4663 11.5243 11.5243 14.0781 14.1410 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 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 ( 5095 PWs) bands (ev): -12.7484 -12.7484 -12.1757 -12.1757 -8.9604 -8.9604 -8.9209 -8.9209 -8.3296 -8.3296 -8.1010 -8.1010 -8.0144 -8.0144 -7.8053 -7.8053 -7.5000 -7.5000 -7.4152 -7.4152 -7.3196 -7.3196 -7.2477 -7.2477 -6.9169 -6.9169 -6.4187 -6.4187 0.1422 0.1422 1.2691 1.2691 1.4929 1.4929 1.5298 1.5298 2.2756 2.2756 2.9338 2.9338 3.0512 3.0512 3.3432 3.3432 4.0188 4.0188 4.5316 4.5316 4.5810 4.5810 4.8490 4.8490 9.1222 9.1222 9.7792 9.7792 11.6969 11.6969 12.4738 12.4739 13.7198 13.7200 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 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 0.1392 ( 5100 PWs) bands (ev): -12.7484 -12.7484 -12.1757 -12.1757 -8.9871 -8.9871 -8.8866 -8.8866 -8.3301 -8.3301 -8.1143 -8.1143 -8.0130 -8.0130 -7.8020 -7.8020 -7.5020 -7.5020 -7.4182 -7.4182 -7.3195 -7.3195 -7.2702 -7.2702 -6.8844 -6.8844 -6.4196 -6.4196 0.1827 0.1827 1.1786 1.1786 1.3702 1.3702 1.5280 1.5280 2.5565 2.5565 2.8057 2.8057 3.1196 3.1196 3.3449 3.3449 4.0662 4.0662 4.4637 4.4637 4.5737 4.5737 4.8214 4.8214 8.8631 8.8631 10.0797 10.0797 12.0472 12.0472 12.6755 12.6755 13.2518 13.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1486-0.0000 ( 5100 PWs) bands (ev): -12.6743 -12.6743 -12.1725 -12.1725 -8.9417 -8.9417 -8.9100 -8.9100 -8.3209 -8.3209 -8.0875 -8.0875 -8.0189 -8.0189 -7.7947 -7.7947 -7.5032 -7.5032 -7.4111 -7.4111 -7.3180 -7.3180 -7.2322 -7.2322 -6.9179 -6.9179 -6.5030 -6.5030 -0.1574 -0.1574 0.9753 0.9753 1.0447 1.0447 2.1575 2.1575 2.3588 2.3588 2.7102 2.7102 3.0142 3.0142 3.7857 3.7857 4.1794 4.1794 4.2470 4.2470 4.4237 4.4237 4.7332 4.7332 9.2596 9.2596 9.8480 9.8480 11.7693 11.7693 12.8082 12.8082 13.5045 13.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1486 0.1392 ( 5088 PWs) bands (ev): -12.6742 -12.6742 -12.1725 -12.1725 -8.9666 -8.9666 -8.8789 -8.8789 -8.3214 -8.3214 -8.0986 -8.0986 -8.0166 -8.0166 -7.7920 -7.7920 -7.5051 -7.5051 -7.4130 -7.4130 -7.3177 -7.3177 -7.2509 -7.2509 -6.8916 -6.8916 -6.5038 -6.5038 -0.1362 -0.1362 0.9326 0.9326 1.0160 1.0160 2.2125 2.2125 2.3209 2.3209 2.7032 2.7032 3.0849 3.0849 3.7773 3.7773 4.0904 4.0904 4.2686 4.2686 4.5034 4.5034 4.7073 4.7073 9.0510 9.0510 10.0972 10.0972 11.9135 11.9135 12.8059 12.8059 13.3400 13.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2973-0.0000 ( 5107 PWs) bands (ev): -12.4932 -12.4932 -12.1966 -12.1966 -8.9044 -8.9044 -8.8881 -8.8881 -8.2632 -8.2632 -8.0835 -8.0835 -8.0226 -8.0226 -7.7982 -7.7982 -7.4596 -7.4596 -7.4011 -7.4011 -7.3132 -7.3132 -7.2092 -7.2092 -6.9386 -6.9386 -6.7061 -6.7061 -0.5480 -0.5480 0.0999 0.0999 1.2630 1.2630 2.0949 2.0949 2.5738 2.5738 2.7947 2.7947 3.3990 3.3990 3.7682 3.7682 3.8564 3.8564 3.9716 3.9716 4.5892 4.5892 4.6751 4.6751 9.6190 9.6190 9.9730 9.9730 11.4408 11.4408 12.0548 12.0548 13.4686 13.4686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2973 0.1392 ( 5080 PWs) bands (ev): -12.4931 -12.4931 -12.1965 -12.1965 -8.9209 -8.9209 -8.8692 -8.8692 -8.2631 -8.2631 -8.0873 -8.0873 -8.0220 -8.0220 -7.7969 -7.7969 -7.4609 -7.4609 -7.4008 -7.4008 -7.3125 -7.3125 -7.2176 -7.2176 -6.9280 -6.9280 -6.7069 -6.7069 -0.5415 -0.5415 0.0909 0.0909 1.2750 1.2750 2.2596 2.2596 2.4494 2.4494 2.7542 2.7542 3.3132 3.3132 3.4810 3.4810 3.8784 3.8784 4.3367 4.3367 4.5962 4.5962 4.6790 4.6790 9.5447 9.5447 10.0850 10.0850 11.2720 11.2720 12.1516 12.1516 13.1761 13.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4459 0.0000 ( 5108 PWs) bands (ev): -12.3096 -12.3096 -12.3004 -12.3004 -8.8854 -8.8854 -8.8777 -8.8777 -8.1792 -8.1792 -8.1270 -8.1270 -8.0178 -8.0178 -7.8186 -7.8186 -7.4177 -7.4177 -7.3879 -7.3879 -7.2641 -7.2641 -7.2319 -7.2319 -6.9734 -6.9734 -6.8263 -6.8263 -0.4861 -0.4861 -0.4855 -0.4855 1.7055 1.7055 1.7352 1.7352 2.6205 2.6205 2.6805 2.6805 3.5633 3.5633 3.5942 3.5942 3.9811 3.9811 4.0582 4.0582 4.5772 4.5772 4.5781 4.5781 9.9001 9.9001 10.0124 10.0124 11.3516 11.3516 11.3850 11.3850 13.3688 13.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4459 0.1392 ( 5080 PWs) bands (ev): -12.3096 -12.3096 -12.3004 -12.3004 -8.8852 -8.8852 -8.8776 -8.8776 -8.1789 -8.1789 -8.1272 -8.1272 -8.0173 -8.0173 -7.8185 -7.8185 -7.4179 -7.4179 -7.3882 -7.3882 -7.2628 -7.2628 -7.2306 -7.2306 -6.9745 -6.9745 -6.8275 -6.8275 -0.4860 -0.4860 -0.4856 -0.4856 1.7710 1.7710 1.7956 1.7956 2.6317 2.6317 2.6615 2.6615 3.2720 3.2720 3.2759 3.2759 4.2308 4.2308 4.2950 4.2950 4.5957 4.5957 4.6127 4.6127 9.9037 9.9037 10.0305 10.0305 11.2976 11.2976 11.3273 11.3273 13.0223 13.0223 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 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 ( 5094 PWs) bands (ev): -12.5405 -12.5405 -12.3381 -12.3381 -8.8722 -8.8722 -8.8633 -8.8633 -8.2907 -8.2907 -8.1748 -8.1748 -7.8853 -7.8853 -7.8133 -7.8133 -7.5044 -7.5044 -7.4394 -7.4394 -7.2782 -7.2782 -7.2141 -7.2141 -6.6287 -6.6287 -6.4931 -6.4931 0.1505 0.1505 0.5875 0.5875 1.2879 1.2879 1.6816 1.6816 2.1219 2.1219 2.6114 2.6114 2.7154 2.7154 2.7967 2.7967 4.0710 4.0710 4.4413 4.4413 4.7138 4.7138 4.8273 4.8273 9.3003 9.3003 9.3396 9.3396 12.1231 12.1231 13.0679 13.0679 13.8477 13.8480 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 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 0.1392 ( 5087 PWs) bands (ev): -12.5405 -12.5405 -12.3381 -12.3381 -8.8944 -8.8944 -8.8389 -8.8389 -8.2889 -8.2889 -8.1774 -8.1774 -7.8869 -7.8869 -7.8123 -7.8123 -7.5031 -7.5031 -7.4402 -7.4402 -7.2779 -7.2779 -7.2183 -7.2183 -6.6185 -6.6185 -6.5022 -6.5022 0.2174 0.2174 0.5729 0.5729 1.3441 1.3441 1.7859 1.7859 2.1225 2.1225 2.2950 2.2950 2.5406 2.5406 2.7766 2.7766 4.3292 4.3292 4.5320 4.5320 4.7293 4.7293 4.8534 4.8534 8.9907 8.9907 9.4744 9.4744 12.5491 12.5491 13.1216 13.1216 13.9586 13.9588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1486-0.0000 ( 5103 PWs) bands (ev): -12.4879 -12.4879 -12.3104 -12.3104 -8.8558 -8.8558 -8.8449 -8.8449 -8.3101 -8.3101 -8.1421 -8.1421 -7.8927 -7.8927 -7.8116 -7.8116 -7.5207 -7.5207 -7.4221 -7.4221 -7.2751 -7.2751 -7.2028 -7.2028 -6.6406 -6.6406 -6.5177 -6.5177 -0.1922 -0.1922 0.2186 0.2186 1.0317 1.0317 1.3950 1.3950 2.5040 2.5040 2.6144 2.6144 2.9853 2.9853 3.5187 3.5187 4.1143 4.1143 4.3640 4.3640 4.4537 4.4537 4.6325 4.6325 9.3483 9.3483 9.3916 9.3916 11.8795 11.8795 12.5657 12.5657 13.6092 13.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1486 0.1392 ( 5091 PWs) bands (ev): -12.4879 -12.4879 -12.3104 -12.3104 -8.8747 -8.8747 -8.8243 -8.8243 -8.3097 -8.3097 -8.1431 -8.1431 -7.8935 -7.8935 -7.8112 -7.8112 -7.5203 -7.5203 -7.4222 -7.4222 -7.2747 -7.2747 -7.2056 -7.2056 -6.6332 -6.6332 -6.5248 -6.5248 -0.1698 -0.1698 0.2014 0.2014 1.1344 1.1344 1.4939 1.4939 2.2059 2.2059 2.4480 2.4480 3.0009 3.0009 3.5408 3.5408 4.2468 4.2468 4.3745 4.3745 4.5523 4.5523 4.6919 4.6919 9.0698 9.0698 9.4804 9.4804 12.2908 12.2908 12.8594 12.8594 13.3437 13.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2973-0.0000 ( 5091 PWs) bands (ev): -12.3701 -12.3701 -12.2649 -12.2649 -8.8209 -8.8209 -8.8089 -8.8089 -8.2875 -8.2875 -8.1297 -8.1297 -7.9043 -7.9043 -7.8241 -7.8241 -7.4784 -7.4784 -7.4095 -7.4095 -7.2827 -7.2827 -7.2025 -7.2025 -6.6695 -6.6695 -6.5830 -6.5830 -0.7929 -0.7929 -0.5525 -0.5525 1.2715 1.2715 1.5575 1.5575 2.2491 2.2491 2.3006 2.3006 3.8331 3.8331 3.8747 3.8747 4.0055 4.0055 4.1714 4.1714 4.5695 4.5695 4.6218 4.6218 9.4577 9.4577 9.5109 9.5109 11.0841 11.0841 11.3233 11.3233 13.7313 13.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2973 0.1392 ( 5092 PWs) bands (ev): -12.3701 -12.3701 -12.2648 -12.2648 -8.8311 -8.8311 -8.7982 -8.7982 -8.2876 -8.2876 -8.1297 -8.1297 -7.9044 -7.9044 -7.8240 -7.8240 -7.4785 -7.4785 -7.4095 -7.4095 -7.2823 -7.2823 -7.2024 -7.2024 -6.6680 -6.6680 -6.5863 -6.5863 -0.7871 -0.7871 -0.5569 -0.5569 1.3475 1.3475 1.6228 1.6228 2.1055 2.1055 2.2244 2.2244 3.7718 3.7718 3.8316 3.8316 4.0382 4.0382 4.3428 4.3428 4.5620 4.5620 4.6411 4.6411 9.2861 9.2861 9.4853 9.4853 11.3494 11.3494 11.6114 11.6114 13.0849 13.0849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4459 0.0000 ( 5076 PWs) bands (ev): -12.2780 -12.2780 -12.2739 -12.2739 -8.8009 -8.8009 -8.7933 -8.7933 -8.2062 -8.2062 -8.1881 -8.1881 -7.9088 -7.9088 -7.8379 -7.8379 -7.4152 -7.4152 -7.4029 -7.4029 -7.2687 -7.2687 -7.2544 -7.2544 -6.6857 -6.6857 -6.6252 -6.6252 -0.9609 -0.9609 -0.9564 -0.9564 1.7266 1.7266 1.7902 1.7902 1.9003 1.9003 1.9592 1.9592 3.6532 3.6532 3.6591 3.6591 4.2841 4.2841 4.3285 4.3285 4.7632 4.7632 4.7801 4.7801 9.5523 9.5523 9.5978 9.5978 10.7268 10.7268 10.7378 10.7378 13.5344 13.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4459 0.1392 ( 5092 PWs) bands (ev): -12.2780 -12.2780 -12.2739 -12.2739 -8.8011 -8.8011 -8.7934 -8.7934 -8.2061 -8.2061 -8.1881 -8.1881 -7.9087 -7.9087 -7.8379 -7.8379 -7.4153 -7.4153 -7.4032 -7.4032 -7.2678 -7.2678 -7.2537 -7.2537 -6.6871 -6.6871 -6.6265 -6.6265 -0.9596 -0.9596 -0.9551 -0.9551 1.7154 1.7154 1.7802 1.7802 1.9140 1.9140 1.9773 1.9773 3.6366 3.6366 3.6424 3.6424 4.2893 4.2893 4.3436 4.3436 4.7622 4.7622 4.7791 4.7791 9.4465 9.4465 9.4979 9.4979 10.9993 10.9993 11.0074 11.0074 13.2391 13.2391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486-0.1392 ( 5113 PWs) bands (ev): -12.8832 -12.8832 -12.0729 -12.0729 -8.9118 -8.9118 -8.7836 -8.7836 -8.3851 -8.3851 -8.2867 -8.2867 -8.1980 -8.1980 -7.8189 -7.8189 -7.6209 -7.6209 -7.5147 -7.5147 -7.4132 -7.4132 -7.3073 -7.3073 -7.2149 -7.2149 -6.3501 -6.3501 -0.0126 -0.0126 1.2224 1.2224 1.8081 1.8081 1.9288 1.9288 3.2414 3.2414 3.5667 3.5667 3.7982 3.7982 4.1118 4.1118 4.2911 4.2911 4.4601 4.4601 4.7028 4.7028 4.9135 4.9135 8.2413 8.2413 9.4984 9.4984 11.4023 11.4023 11.5817 11.5817 12.8675 12.8675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973-0.1392 ( 5101 PWs) bands (ev): -12.6462 -12.6462 -12.1677 -12.1677 -8.8435 -8.8435 -8.7648 -8.7648 -8.3661 -8.3661 -8.2970 -8.2970 -8.1239 -8.1239 -7.8266 -7.8266 -7.5940 -7.5940 -7.5307 -7.5307 -7.3795 -7.3795 -7.2884 -7.2884 -7.2081 -7.2081 -6.7035 -6.7035 -0.0308 -0.0308 0.9786 0.9786 1.8318 1.8318 2.3127 2.3127 2.8880 2.8880 3.0719 3.0719 3.4059 3.4059 3.7340 3.7340 4.0867 4.0867 4.3393 4.3393 4.7635 4.7635 4.8912 4.8912 9.0626 9.0626 9.6913 9.6913 11.3496 11.3496 12.0961 12.0961 13.3918 13.3918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1486-0.1392 ( 5102 PWs) bands (ev): -12.8244 -12.8244 -12.0949 -12.0949 -8.9588 -8.9588 -8.8643 -8.8643 -8.3230 -8.3230 -8.2062 -8.2062 -8.1270 -8.1270 -7.8041 -7.8041 -7.5368 -7.5368 -7.4818 -7.4818 -7.3884 -7.3884 -7.3397 -7.3397 -7.1248 -7.1248 -6.3997 -6.3997 -0.0196 -0.0196 1.0834 1.0834 1.6436 1.6436 1.9829 1.9829 3.0922 3.0922 3.1480 3.1480 3.7828 3.7828 3.9374 3.9374 4.1254 4.1254 4.4163 4.4163 4.4789 4.4789 4.6674 4.6674 8.6477 8.6477 9.9422 9.9422 11.8700 11.8700 12.0491 12.0491 12.8837 12.8837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2973-0.1392 ( 5095 PWs) bands (ev): -12.6016 -12.6016 -12.1706 -12.1706 -8.9048 -8.9048 -8.8501 -8.8501 -8.2820 -8.2820 -8.1991 -8.1991 -8.0879 -8.0879 -7.8057 -7.8057 -7.5100 -7.5100 -7.4830 -7.4830 -7.3665 -7.3665 -7.3062 -7.3062 -7.1336 -7.1336 -6.7220 -6.7220 -0.1570 -0.1570 0.7526 0.7526 1.4451 1.4451 2.5551 2.5551 2.7666 2.7666 2.9871 2.9871 3.4324 3.4324 3.6488 3.6488 4.0514 4.0514 4.3033 4.3033 4.4641 4.4641 4.6379 4.6379 9.3804 9.3804 10.1121 10.1121 11.4116 11.4116 12.1853 12.1853 13.6448 13.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1486-0.1392 ( 5088 PWs) bands (ev): -12.6742 -12.6742 -12.1725 -12.1725 -8.9666 -8.9666 -8.8789 -8.8789 -8.3214 -8.3214 -8.0986 -8.0986 -8.0166 -8.0166 -7.7920 -7.7920 -7.5051 -7.5051 -7.4130 -7.4130 -7.3177 -7.3177 -7.2509 -7.2509 -6.8916 -6.8916 -6.5038 -6.5038 -0.1362 -0.1362 0.9326 0.9326 1.0160 1.0160 2.2125 2.2125 2.3209 2.3209 2.7032 2.7032 3.0849 3.0849 3.7773 3.7773 4.0904 4.0904 4.2686 4.2686 4.5034 4.5034 4.7073 4.7073 9.0510 9.0510 10.0972 10.0972 11.9135 11.9135 12.8059 12.8059 13.3400 13.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2973-0.1392 ( 5080 PWs) bands (ev): -12.4931 -12.4931 -12.1965 -12.1965 -8.9209 -8.9209 -8.8692 -8.8692 -8.2631 -8.2631 -8.0873 -8.0873 -8.0220 -8.0220 -7.7969 -7.7969 -7.4609 -7.4609 -7.4008 -7.4008 -7.3125 -7.3125 -7.2176 -7.2176 -6.9280 -6.9280 -6.7069 -6.7069 -0.5415 -0.5415 0.0909 0.0909 1.2750 1.2750 2.2596 2.2596 2.4494 2.4494 2.7542 2.7542 3.3132 3.3132 3.4810 3.4810 3.8784 3.8784 4.3367 4.3367 4.5962 4.5962 4.6790 4.6790 9.5447 9.5447 10.0850 10.0850 11.2720 11.2720 12.1516 12.1516 13.1761 13.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1486-0.1392 ( 5091 PWs) bands (ev): -12.4879 -12.4879 -12.3104 -12.3104 -8.8747 -8.8747 -8.8243 -8.8243 -8.3097 -8.3097 -8.1431 -8.1431 -7.8935 -7.8935 -7.8112 -7.8112 -7.5203 -7.5203 -7.4222 -7.4222 -7.2747 -7.2747 -7.2056 -7.2056 -6.6332 -6.6332 -6.5248 -6.5248 -0.1698 -0.1698 0.2014 0.2014 1.1344 1.1344 1.4939 1.4939 2.2059 2.2059 2.4480 2.4480 3.0009 3.0009 3.5408 3.5408 4.2468 4.2468 4.3745 4.3745 4.5523 4.5523 4.6919 4.6919 9.0698 9.0698 9.4804 9.4804 12.2908 12.2908 12.8594 12.8594 13.3437 13.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2973-0.1392 ( 5092 PWs) bands (ev): -12.3701 -12.3701 -12.2648 -12.2648 -8.8311 -8.8311 -8.7982 -8.7982 -8.2876 -8.2876 -8.1297 -8.1297 -7.9044 -7.9044 -7.8240 -7.8240 -7.4785 -7.4785 -7.4095 -7.4095 -7.2823 -7.2823 -7.2024 -7.2024 -6.6680 -6.6680 -6.5863 -6.5863 -0.7871 -0.7871 -0.5569 -0.5569 1.3475 1.3475 1.6228 1.6228 2.1055 2.1055 2.2244 2.2244 3.7718 3.7718 3.8316 3.8316 4.0382 4.0382 4.3428 4.3428 4.5620 4.5620 4.6411 4.6411 9.2861 9.2861 9.4853 9.4853 11.3494 11.3494 11.6114 11.6114 13.0849 13.0849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6771 ev ! total energy = -405.04045243 Ry Harris-Foulkes estimate = -405.04045243 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.98654982 Ry hartree contribution = 189.35706969 Ry xc contribution = -125.12749114 Ry ewald contribution = -160.28348115 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file InBrO.save init_run : 1.63s CPU 1.75s WALL ( 1 calls) electrons : 62.79s CPU 66.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 54.20s CPU 57.43s WALL ( 12 calls) sum_band : 7.81s CPU 7.94s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.68s CPU 0.71s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 1000 calls) cegterg : 52.26s CPU 53.07s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.23s WALL ( 480 calls) addusdens : 0.50s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 30.58s CPU 31.13s WALL ( 2100 calls) s_psi : 1.80s CPU 1.69s WALL ( 2100 calls) g_psi : 0.11s CPU 0.09s WALL ( 1580 calls) cdiaghg : 14.75s CPU 14.88s WALL ( 2060 calls) cegterg:over : 2.04s CPU 2.07s WALL ( 1580 calls) cegterg:upda : 1.67s CPU 1.80s WALL ( 1580 calls) cegterg:last : 0.62s CPU 0.59s WALL ( 480 calls) cdiaghg:chol : 0.80s CPU 0.87s WALL ( 2060 calls) cdiaghg:inve : 0.49s CPU 0.55s WALL ( 2060 calls) cdiaghg:para : 1.04s CPU 0.93s WALL ( 4120 calls) Called by h_psi: h_psi:vloc : 26.33s CPU 26.84s WALL ( 2100 calls) h_psi:vnl : 4.08s CPU 4.14s WALL ( 2100 calls) add_vuspsi : 1.96s CPU 1.99s WALL ( 2100 calls) General routines calbec : 2.80s CPU 2.83s WALL ( 2580 calls) fft : 0.10s CPU 0.11s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 29.12s CPU 29.74s WALL ( 379228 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 11.43s CPU 11.74s WALL ( 379715 calls) PWSCF : 1m 8.36s CPU 1m15.94s WALL This run was terminated on: 16: 4: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=