Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:50 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 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 33 32 9 1989 1974 301 Max 34 33 10 1995 1991 308 Sum 1195 1187 345 71747 71427 10935 bravais-lattice index = 14 lattice parameter (alat) = 6.3287 a.u. unit-cell volume = 739.4721 (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 = 80.0000 Ry charge density cutoff = 321.0000 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)= 6.328692 celldm(2)= 1.172589 celldm(3)= 2.487907 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 1.172589 0.000000 ) a(3) = ( 0.000000 0.000000 2.487907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.852814 -0.000000 ) b(3) = ( 0.000000 0.000000 0.401944 ) PseudoPot. # 1 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Br 7.00 79.90400 Br( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 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 0.1339814), wk = 0.0158730 k( 3) = ( 0.0000000 0.1421356 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1421356 0.1339814), wk = 0.0158730 k( 5) = ( 0.0000000 0.2842713 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2842713 0.1339814), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4264069 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4264069 0.1339814), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1339814), wk = 0.0317460 k( 11) = ( 0.1428571 0.1421356 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1421356 0.1339814), wk = 0.0317460 k( 13) = ( 0.1428571 0.2842713 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2842713 0.1339814), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4264069 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4264069 0.1339814), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1339814), wk = 0.0317460 k( 19) = ( 0.2857143 0.1421356 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1421356 0.1339814), wk = 0.0317460 k( 21) = ( 0.2857143 0.2842713 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2842713 0.1339814), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4264069 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4264069 0.1339814), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1339814), wk = 0.0317460 k( 27) = ( 0.4285714 0.1421356 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1421356 0.1339814), wk = 0.0317460 k( 29) = ( 0.4285714 0.2842713 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2842713 0.1339814), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4264069 -0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4264069 0.1339814), wk = 0.0317460 k( 33) = ( 0.0000000 0.1421356 -0.1339814), wk = 0.0158730 k( 34) = ( 0.0000000 0.2842713 -0.1339814), wk = 0.0158730 k( 35) = ( -0.1428571 0.1421356 -0.1339814), wk = 0.0317460 k( 36) = ( -0.1428571 0.2842713 -0.1339814), wk = 0.0317460 k( 37) = ( -0.2857143 0.1421356 -0.1339814), wk = 0.0317460 k( 38) = ( -0.2857143 0.2842713 -0.1339814), wk = 0.0317460 k( 39) = ( -0.4285714 0.1421356 -0.1339814), wk = 0.0317460 k( 40) = ( -0.4285714 0.2842713 -0.1339814), 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: 71747 G-vectors FFT dimensions: ( 40, 45, 90) Smooth grid: 71427 G-vectors FFT dimensions: ( 40, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 522, 58) NL pseudopotentials 0.49 Mb ( 261, 124) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 1995) G-vector shells 0.01 Mb ( 982) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 522, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.77606, renormalised to 48.00000 Starting wfc are 32 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 16.3 secs total energy = -330.53369309 Ry Harris-Foulkes estimate = -332.43360364 Ry estimated scf accuracy < 2.38893447 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 5.3 total cpu time spent up to now is 27.2 secs total energy = -329.38827605 Ry Harris-Foulkes estimate = -334.42883614 Ry estimated scf accuracy < 16.06660638 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.5 total cpu time spent up to now is 35.3 secs total energy = -331.90082222 Ry Harris-Foulkes estimate = -332.06259364 Ry estimated scf accuracy < 0.55964607 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 41.1 secs total energy = -331.93182701 Ry Harris-Foulkes estimate = -331.95500739 Ry estimated scf accuracy < 0.12722004 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.6 total cpu time spent up to now is 47.0 secs total energy = -331.91790719 Ry Harris-Foulkes estimate = -331.93997753 Ry estimated scf accuracy < 0.06071417 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 4.1 total cpu time spent up to now is 54.5 secs total energy = -331.93132742 Ry Harris-Foulkes estimate = -331.93350547 Ry estimated scf accuracy < 0.00651519 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.9 total cpu time spent up to now is 61.1 secs total energy = -331.93241878 Ry Harris-Foulkes estimate = -331.93275911 Ry estimated scf accuracy < 0.00091814 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 3.2 total cpu time spent up to now is 67.7 secs total energy = -331.93254716 Ry Harris-Foulkes estimate = -331.93268837 Ry estimated scf accuracy < 0.00041882 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 3.5 total cpu time spent up to now is 74.4 secs total energy = -331.93263235 Ry Harris-Foulkes estimate = -331.93263764 Ry estimated scf accuracy < 0.00002272 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 2.3 total cpu time spent up to now is 80.3 secs total energy = -331.93263333 Ry Harris-Foulkes estimate = -331.93263478 Ry estimated scf accuracy < 0.00000434 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 3.5 total cpu time spent up to now is 87.5 secs total energy = -331.93263453 Ry Harris-Foulkes estimate = -331.93263475 Ry estimated scf accuracy < 0.00000091 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.6 total cpu time spent up to now is 92.8 secs total energy = -331.93263457 Ry Harris-Foulkes estimate = -331.93263460 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 100.7 secs total energy = -331.93263461 Ry Harris-Foulkes estimate = -331.93263462 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 105.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8923 PWs) bands (ev): -50.7542 -50.7542 -50.6567 -50.6567 -27.5204 -27.5204 -27.3064 -27.3064 -26.9097 -26.9097 -26.8254 -26.8254 -26.6828 -26.6828 -26.5841 -26.5841 -8.5529 -8.5529 -7.5722 -7.5722 -7.5265 -7.5265 -7.1506 -7.1506 1.7803 1.7803 2.4348 2.4348 2.4899 2.4899 2.8715 2.8715 3.7109 3.7109 3.7284 3.7284 5.0106 5.0106 5.0582 5.0582 5.3490 5.3490 5.8658 5.8658 6.3002 6.3002 6.5201 6.5201 6.7158 6.7158 8.3426 8.3426 8.6356 8.6356 9.0009 9.0009 9.0582 9.0582 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 0.9987 0.9987 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1340 ( 8885 PWs) bands (ev): -50.7542 -50.7542 -50.6567 -50.6567 -27.5204 -27.5204 -27.3064 -27.3064 -26.9097 -26.9097 -26.8254 -26.8254 -26.6828 -26.6828 -26.5841 -26.5841 -8.5198 -8.5198 -7.7869 -7.7869 -7.3382 -7.3382 -7.1526 -7.1526 1.6033 1.6033 2.4353 2.4353 2.4905 2.4905 3.1283 3.1283 3.7162 3.7162 3.9535 3.9535 4.7271 4.7271 4.9353 4.9353 5.3788 5.3788 6.0044 6.0044 6.2785 6.2785 6.3787 6.3787 6.7158 6.7158 8.2453 8.2453 8.6958 8.6958 8.9612 8.9612 9.0726 9.0726 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1421-0.0000 ( 8929 PWs) bands (ev): -50.7475 -50.7475 -50.6631 -50.6631 -27.5153 -27.5153 -27.3339 -27.3339 -26.8935 -26.8935 -26.8259 -26.8259 -26.6811 -26.6811 -26.5965 -26.5965 -8.3739 -8.3739 -7.5617 -7.5617 -7.4447 -7.4447 -7.0305 -7.0305 1.4717 1.4717 2.4324 2.4324 2.4602 2.4602 2.7138 2.7138 3.4193 3.4193 3.6693 3.6693 4.6323 4.6323 4.7825 4.7825 5.0773 5.0773 5.5180 5.5180 5.8975 5.8975 6.2861 6.2861 7.4068 7.4068 8.3956 8.3956 8.4331 8.4331 8.8469 8.8469 9.1468 9.1468 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 0.1421 0.1340 ( 8901 PWs) bands (ev): -50.7475 -50.7475 -50.6631 -50.6631 -27.5153 -27.5153 -27.3339 -27.3339 -26.8935 -26.8935 -26.8259 -26.8259 -26.6811 -26.6811 -26.5965 -26.5965 -8.3359 -8.3359 -7.7424 -7.7424 -7.2947 -7.2947 -7.0344 -7.0344 1.3971 1.3971 2.4000 2.4000 2.4519 2.4519 2.8915 2.8915 3.4135 3.4135 3.7911 3.7911 4.3367 4.3367 4.7911 4.7911 5.1665 5.1665 5.5092 5.5092 6.0020 6.0020 6.1995 6.1995 7.3791 7.3791 8.3525 8.3525 8.4733 8.4733 8.8710 8.8710 9.1529 9.1529 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 0.2843-0.0000 ( 8901 PWs) bands (ev): -50.7293 -50.7293 -50.6805 -50.6805 -27.4959 -27.4959 -27.3948 -27.3948 -26.8624 -26.8624 -26.8284 -26.8284 -26.6736 -26.6736 -26.6259 -26.6259 -7.9792 -7.9792 -7.5679 -7.5679 -7.2018 -7.2018 -6.8320 -6.8320 1.1538 1.1538 2.2369 2.2369 2.2932 2.2932 2.4151 2.4151 2.8898 2.8898 2.9332 2.9332 3.8887 3.8887 4.4980 4.4980 4.6455 4.6455 4.9185 4.9185 5.9918 5.9918 6.1850 6.1850 8.0825 8.0825 8.3203 8.3203 8.4621 8.4621 9.1371 9.1371 9.3997 9.3997 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 0.2843 0.1340 ( 8916 PWs) bands (ev): -50.7293 -50.7293 -50.6805 -50.6805 -27.4959 -27.4959 -27.3948 -27.3948 -26.8624 -26.8624 -26.8284 -26.8284 -26.6736 -26.6736 -26.6259 -26.6259 -7.9348 -7.9348 -7.6594 -7.6594 -7.1466 -7.1466 -6.8399 -6.8399 1.1541 1.1541 2.2780 2.2780 2.4129 2.4129 2.4344 2.4344 2.8883 2.8883 2.9459 2.9459 3.5485 3.5485 3.9645 3.9645 5.0334 5.0334 5.2975 5.2975 6.0458 6.0458 6.1478 6.1478 8.1193 8.1193 8.3033 8.3033 8.4757 8.4757 9.1450 9.1450 9.3281 9.3281 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 = 0.0000-0.4264 0.0000 ( 8882 PWs) bands (ev): -50.7047 -50.7047 -50.7047 -50.7047 -27.4552 -27.4552 -27.4552 -27.4552 -26.8386 -26.8386 -26.8386 -26.8386 -26.6553 -26.6553 -26.6553 -26.6553 -7.6789 -7.6789 -7.6789 -7.6789 -6.8914 -6.8914 -6.8914 -6.8914 1.5353 1.5353 1.5353 1.5353 2.1288 2.1288 2.1288 2.1288 2.5320 2.5320 2.5320 2.5320 4.2365 4.2365 4.2365 4.2365 4.5322 4.5322 4.5322 4.5322 6.1008 6.1008 6.1008 6.1008 8.2148 8.2148 8.2148 8.2148 8.9199 8.9199 8.9199 8.9199 10.0246 10.0246 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 = 0.0000-0.4264 0.1340 ( 8912 PWs) bands (ev): -50.7047 -50.7047 -50.7047 -50.7047 -27.4552 -27.4552 -27.4552 -27.4552 -26.8386 -26.8386 -26.8386 -26.8386 -26.6553 -26.6553 -26.6553 -26.6553 -7.6771 -7.6771 -7.6771 -7.6771 -6.8942 -6.8942 -6.8942 -6.8942 1.5731 1.5731 1.5731 1.5731 2.2141 2.2141 2.2141 2.2141 2.5318 2.5318 2.5318 2.5318 3.5925 3.5925 3.5925 3.5925 5.1220 5.1220 5.1220 5.1220 6.1093 6.1093 6.1093 6.1093 8.2348 8.2348 8.2348 8.2348 8.9167 8.9167 8.9167 8.9167 9.9240 9.9240 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 ( 8922 PWs) bands (ev): -50.7477 -50.7477 -50.6599 -50.6599 -27.5166 -27.5166 -27.3256 -27.3256 -26.9017 -26.9017 -26.8334 -26.8334 -26.6892 -26.6892 -26.6061 -26.6061 -8.3980 -8.3980 -7.4864 -7.4864 -7.4757 -7.4757 -7.1525 -7.1525 1.9947 1.9947 2.4762 2.4762 2.5562 2.5562 2.5770 2.5770 3.7976 3.7976 4.2554 4.2554 4.8026 4.8026 5.0740 5.0740 5.2135 5.2135 5.3760 5.3760 5.5345 5.5345 5.5642 5.5642 7.4541 7.4541 8.4380 8.4380 8.8386 8.8386 8.9207 8.9207 9.0551 9.0552 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 0.1340 ( 8928 PWs) bands (ev): -50.7477 -50.7477 -50.6599 -50.6599 -27.5166 -27.5166 -27.3257 -27.3257 -26.9017 -26.9017 -26.8334 -26.8334 -26.6892 -26.6892 -26.6061 -26.6061 -8.3686 -8.3686 -7.6891 -7.6891 -7.2989 -7.2989 -7.1529 -7.1529 1.8380 1.8380 2.4728 2.4728 2.5084 2.5084 2.8419 2.8419 3.8900 3.8900 4.2685 4.2685 4.6788 4.6788 4.9948 4.9948 5.0805 5.0805 5.4290 5.4290 5.5217 5.5217 5.7079 5.7079 7.4042 7.4042 8.3922 8.3922 8.7931 8.7931 8.9620 8.9620 9.1114 9.1114 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 0.1421-0.0000 ( 8926 PWs) bands (ev): -50.7417 -50.7417 -50.6655 -50.6655 -27.5133 -27.5133 -27.3497 -27.3497 -26.9062 -26.9062 -26.8146 -26.8146 -26.6971 -26.6971 -26.6088 -26.6088 -8.2199 -8.2199 -7.4728 -7.4728 -7.3973 -7.3973 -7.0271 -7.0271 1.6525 1.6525 2.2584 2.2584 2.5243 2.5243 2.7425 2.7425 3.3273 3.3273 4.0488 4.0488 4.6386 4.6386 4.7927 4.7927 4.9915 4.9915 5.1558 5.1558 5.3974 5.3974 5.6614 5.6614 7.3725 7.3725 8.3891 8.3891 8.5924 8.5924 8.9997 8.9997 9.1206 9.1206 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 0.1421 0.1340 ( 8937 PWs) bands (ev): -50.7417 -50.7417 -50.6655 -50.6655 -27.5133 -27.5133 -27.3497 -27.3497 -26.9062 -26.9062 -26.8146 -26.8146 -26.6971 -26.6971 -26.6088 -26.6088 -8.1852 -8.1852 -7.6436 -7.6436 -7.2572 -7.2572 -7.0288 -7.0288 1.5886 1.5886 2.2602 2.2602 2.6066 2.6066 2.7832 2.7832 3.3041 3.3041 4.1016 4.1016 4.4441 4.4441 4.7670 4.7670 5.0625 5.0625 5.2223 5.2223 5.4327 5.4327 5.5954 5.5954 7.3985 7.3985 8.4083 8.4083 8.5522 8.5522 8.9706 8.9706 9.1608 9.1608 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 0.2843-0.0000 ( 8932 PWs) bands (ev): -50.7252 -50.7252 -50.6812 -50.6812 -27.4996 -27.4996 -27.4036 -27.4036 -26.9080 -26.9080 -26.7861 -26.7861 -26.7108 -26.7108 -26.6156 -26.6156 -7.8352 -7.8352 -7.4699 -7.4699 -7.1587 -7.1587 -6.8103 -6.8103 1.2198 1.2198 2.1166 2.1166 2.3304 2.3304 2.4666 2.4666 2.6563 2.6563 3.1670 3.1670 4.1170 4.1170 4.6144 4.6144 4.7297 4.7297 5.0004 5.0004 5.2023 5.2023 5.4302 5.4302 8.1301 8.1301 8.1540 8.1540 8.5530 8.5530 9.0759 9.0759 9.5452 9.5452 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 0.2843 0.1340 ( 8932 PWs) bands (ev): -50.7252 -50.7252 -50.6812 -50.6812 -27.4996 -27.4996 -27.4036 -27.4036 -26.9080 -26.9080 -26.7861 -26.7861 -26.7108 -26.7108 -26.6156 -26.6156 -7.7925 -7.7925 -7.5558 -7.5558 -7.1102 -7.1102 -6.8155 -6.8155 1.2124 1.2124 2.1542 2.1542 2.3792 2.3792 2.5257 2.5257 2.6703 2.6703 3.1195 3.1195 3.8456 3.8456 4.2731 4.2731 4.9403 4.9403 5.1362 5.1362 5.3358 5.3358 5.5022 5.5022 8.1037 8.1037 8.2139 8.2139 8.5193 8.5193 9.1269 9.1269 9.5150 9.5150 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 = 0.1429-0.4264 0.0000 ( 8924 PWs) bands (ev): -50.7030 -50.7030 -50.7030 -50.7030 -27.4785 -27.4785 -27.4442 -27.4442 -26.9068 -26.9068 -26.7756 -26.7756 -26.7157 -26.7157 -26.6198 -26.6198 -7.5616 -7.5616 -7.5615 -7.5615 -6.8542 -6.8542 -6.8468 -6.8468 1.4603 1.4603 1.4647 1.4647 2.1586 2.1586 2.1627 2.1627 2.6001 2.6001 2.6161 2.6161 4.3376 4.3376 4.3851 4.3851 4.6679 4.6679 4.6937 4.6937 5.2612 5.2612 5.3260 5.3260 8.2867 8.2867 8.2899 8.2899 8.8099 8.8099 8.8109 8.8109 10.0546 10.0547 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 = 0.1429-0.4264 0.1340 ( 8908 PWs) bands (ev): -50.7030 -50.7030 -50.7030 -50.7030 -27.4785 -27.4785 -27.4442 -27.4442 -26.9068 -26.9068 -26.7756 -26.7756 -26.7157 -26.7157 -26.6198 -26.6198 -7.5600 -7.5600 -7.5600 -7.5600 -6.8565 -6.8565 -6.8491 -6.8491 1.4675 1.4675 1.4719 1.4719 2.2393 2.2393 2.2416 2.2416 2.6023 2.6023 2.6199 2.6199 3.8702 3.8702 3.8813 3.8813 4.9655 4.9655 5.0953 5.0953 5.3128 5.3128 5.4458 5.4458 8.2535 8.2535 8.2612 8.2612 8.8649 8.8649 8.8716 8.8716 10.0292 10.0294 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 ( 8952 PWs) bands (ev): -50.7304 -50.7304 -50.6696 -50.6696 -27.5051 -27.5051 -27.3761 -27.3761 -26.8831 -26.8831 -26.8454 -26.8454 -26.7053 -26.7053 -26.6553 -26.6553 -8.0066 -8.0066 -7.3511 -7.3511 -7.3094 -7.3094 -7.1702 -7.1702 2.3247 2.3247 2.3328 2.3328 2.6228 2.6228 2.9284 2.9284 3.6350 3.6350 3.7684 3.7684 4.1578 4.1578 4.3061 4.3061 5.0065 5.0065 5.2309 5.2309 5.4954 5.4954 5.7042 5.7042 7.8876 7.8876 8.6250 8.6250 8.6621 8.6621 8.7089 8.7089 8.7564 8.7564 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 0.1340 ( 8959 PWs) bands (ev): -50.7304 -50.7304 -50.6696 -50.6696 -27.5051 -27.5051 -27.3761 -27.3761 -26.8831 -26.8831 -26.8454 -26.8454 -26.7053 -26.7053 -26.6553 -26.6553 -7.9890 -7.9890 -7.4595 -7.4595 -7.2156 -7.2156 -7.1730 -7.1730 2.2678 2.2678 2.5175 2.5175 2.6241 2.6241 2.8763 2.8763 3.4529 3.4529 3.6236 3.6236 4.2952 4.2952 4.3910 4.3910 4.9599 4.9599 5.3445 5.3445 5.4678 5.4678 5.7727 5.7727 7.8392 7.8392 8.5282 8.5282 8.6628 8.6628 8.7099 8.7099 8.7570 8.7570 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 0.1421-0.0000 ( 8949 PWs) bands (ev): -50.7261 -50.7261 -50.6734 -50.6734 -27.5070 -27.5070 -27.3934 -27.3934 -26.9204 -26.9204 -26.7942 -26.7942 -26.7372 -26.7372 -26.6344 -26.6344 -7.8294 -7.8294 -7.2847 -7.2847 -7.2797 -7.2797 -7.0380 -7.0380 1.9482 1.9482 2.2888 2.2888 2.3136 2.3136 3.1600 3.1600 3.2037 3.2037 3.6555 3.6555 3.8645 3.8645 4.3056 4.3056 4.8224 4.8224 5.2006 5.2006 5.2901 5.2901 5.7356 5.7356 7.5142 7.5142 8.1610 8.1610 8.6087 8.6087 8.8840 8.8840 9.1039 9.1039 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 0.1421 0.1340 ( 8948 PWs) bands (ev): -50.7261 -50.7261 -50.6734 -50.6734 -27.5070 -27.5070 -27.3934 -27.3934 -26.9204 -26.9204 -26.7942 -26.7942 -26.7372 -26.7372 -26.6344 -26.6344 -7.8065 -7.8065 -7.4115 -7.4115 -7.1755 -7.1755 -7.0382 -7.0382 1.9406 1.9406 2.2767 2.2767 2.4367 2.4367 3.0478 3.0478 3.2434 3.2434 3.5532 3.5532 3.7435 3.7435 4.5264 4.5264 4.8011 4.8011 5.1280 5.1280 5.4053 5.4053 5.6874 5.6874 7.5659 7.5659 8.1086 8.1086 8.6198 8.6198 8.8821 8.8821 9.0960 9.0960 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 0.2843-0.0000 ( 8948 PWs) bands (ev): -50.7146 -50.7146 -50.6841 -50.6841 -27.5071 -27.5071 -27.4331 -27.4331 -26.9414 -26.9414 -26.7864 -26.7864 -26.7328 -26.7328 -26.6184 -26.6184 -7.4781 -7.4781 -7.2507 -7.2507 -7.0570 -7.0570 -6.7721 -6.7721 1.2145 1.2145 1.8148 1.8148 2.2961 2.2961 2.6579 2.6579 3.0937 3.0937 3.3923 3.3923 3.7212 3.7212 3.9713 3.9713 4.3869 4.3869 4.9331 4.9331 4.9539 4.9539 5.3534 5.3534 7.9897 7.9897 8.1744 8.1744 8.4259 8.4259 9.0590 9.0590 9.6949 9.6949 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 0.2843 0.1340 ( 8933 PWs) bands (ev): -50.7146 -50.7146 -50.6841 -50.6841 -27.5071 -27.5071 -27.4331 -27.4331 -26.9414 -26.9414 -26.7864 -26.7864 -26.7328 -26.7328 -26.6184 -26.6184 -7.4427 -7.4427 -7.3139 -7.3139 -7.0288 -7.0288 -6.7729 -6.7729 1.2099 1.2099 1.8111 1.8111 2.3226 2.3226 2.7621 2.7621 3.0496 3.0496 3.4203 3.4203 3.6831 3.6831 3.8296 3.8296 4.4090 4.4090 4.7324 4.7324 5.1507 5.1507 5.3632 5.3632 7.9404 7.9404 8.2954 8.2954 8.4360 8.4360 9.1181 9.1181 9.6591 9.6591 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 = 0.2857-0.4264 0.0000 ( 8948 PWs) bands (ev): -50.6991 -50.6991 -50.6991 -50.6991 -27.5016 -27.5016 -27.4590 -27.4590 -26.9437 -26.9437 -26.8046 -26.8046 -26.7108 -26.7108 -26.6156 -26.6156 -7.2911 -7.2911 -7.2906 -7.2906 -6.7559 -6.7559 -6.7459 -6.7459 1.1360 1.1360 1.1384 1.1384 2.5667 2.5667 2.5797 2.5797 2.8125 2.8125 2.8282 2.8282 3.8372 3.8372 3.8409 3.8409 4.5497 4.5497 4.6034 4.6034 4.9606 4.9606 4.9921 4.9921 8.1481 8.1481 8.1535 8.1535 8.8705 8.8705 8.8709 8.8709 9.9581 9.9607 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 = 0.2857-0.4264 0.1340 ( 8926 PWs) bands (ev): -50.6991 -50.6991 -50.6991 -50.6991 -27.5016 -27.5016 -27.4590 -27.4590 -26.9437 -26.9437 -26.8046 -26.8046 -26.7108 -26.7108 -26.6156 -26.6156 -7.2903 -7.2903 -7.2898 -7.2898 -6.7570 -6.7570 -6.7470 -6.7470 1.1307 1.1307 1.1334 1.1334 2.5941 2.5941 2.6004 2.6004 2.8735 2.8735 2.8908 2.8908 3.7658 3.7658 3.8129 3.8129 4.3248 4.3248 4.4286 4.4286 5.0977 5.0977 5.1312 5.1312 8.1635 8.1635 8.1708 8.1708 8.9494 8.9494 8.9528 8.9528 9.9661 9.9692 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 ( 8976 PWs) bands (ev): -50.7078 -50.7078 -50.6861 -50.6861 -27.4808 -27.4808 -27.4358 -27.4358 -26.8640 -26.8640 -26.8513 -26.8513 -26.7163 -26.7163 -26.6994 -26.6994 -7.5780 -7.5780 -7.3164 -7.3164 -7.2158 -7.2158 -7.1553 -7.1553 2.3748 2.3748 2.4357 2.4357 2.5794 2.5794 2.7059 2.7059 2.9373 2.9373 3.4894 3.4894 4.0918 4.0918 4.2925 4.2925 5.0579 5.0579 5.3185 5.3185 5.8331 5.8331 5.9207 5.9207 8.0283 8.0283 8.2893 8.2893 8.3942 8.3942 8.5007 8.5007 9.0777 9.0777 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 0.1340 ( 8979 PWs) bands (ev): -50.7078 -50.7078 -50.6861 -50.6861 -27.4808 -27.4808 -27.4358 -27.4358 -26.8640 -26.8640 -26.8513 -26.8513 -26.7163 -26.7163 -26.6994 -26.6994 -7.5752 -7.5752 -7.3220 -7.3220 -7.2156 -7.2156 -7.1528 -7.1528 2.2777 2.2777 2.3640 2.3640 2.7456 2.7456 2.8114 2.8114 2.9394 2.9394 3.4880 3.4880 3.8129 3.8129 4.4727 4.4727 5.1241 5.1241 5.2637 5.2637 5.8176 5.8176 5.9375 5.9375 8.0331 8.0331 8.2056 8.2056 8.2895 8.2895 8.4538 8.4538 9.0673 9.0673 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 0.1421-0.0000 ( 8957 PWs) bands (ev): -50.7061 -50.7061 -50.6873 -50.6873 -27.4909 -27.4909 -27.4455 -27.4455 -26.9197 -26.9197 -26.7808 -26.7808 -26.7707 -26.7707 -26.6556 -26.6556 -7.3988 -7.3988 -7.1735 -7.1735 -7.1689 -7.1689 -7.1102 -7.1102 2.0025 2.0025 2.2034 2.2034 2.5956 2.5956 2.6444 2.6444 2.8030 2.8030 3.1025 3.1025 4.0600 4.0600 4.2997 4.2997 5.0710 5.0710 5.1676 5.1676 5.5588 5.5588 5.7240 5.7240 7.8058 7.8058 7.9829 7.9829 8.4647 8.4647 8.5203 8.5203 9.2643 9.2643 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 0.1421 0.1340 ( 8952 PWs) bands (ev): -50.7061 -50.7061 -50.6873 -50.6873 -27.4909 -27.4909 -27.4455 -27.4455 -26.9197 -26.9197 -26.7808 -26.7808 -26.7707 -26.7707 -26.6556 -26.6556 -7.3937 -7.3937 -7.2058 -7.2058 -7.1364 -7.1364 -7.1157 -7.1157 1.9946 1.9946 2.1542 2.1542 2.5955 2.5955 2.7922 2.7922 2.8453 2.8453 3.0380 3.0380 3.8464 3.8464 4.4276 4.4276 5.0606 5.0606 5.1729 5.1729 5.6184 5.6184 5.6987 5.6987 7.8183 7.8183 7.9815 7.9815 8.3865 8.3865 8.4504 8.4504 9.2543 9.2543 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 0.2843-0.0000 ( 8940 PWs) bands (ev): -50.7017 -50.7017 -50.6908 -50.6908 -27.5064 -27.5064 -27.4724 -27.4724 -26.9378 -26.9378 -26.8402 -26.8402 -26.7045 -26.7045 -26.6333 -26.6333 -7.1393 -7.1393 -7.0895 -7.0895 -6.9302 -6.9302 -6.7904 -6.7904 1.1710 1.1710 1.3711 1.3711 2.6289 2.6289 2.8062 2.8062 2.8868 2.8868 2.9386 2.9386 3.8017 3.8017 4.0656 4.0656 4.3676 4.3676 4.6674 4.6674 5.0891 5.0891 5.2584 5.2584 8.0633 8.0633 8.3115 8.3115 8.5731 8.5731 8.9469 8.9469 9.6156 9.6158 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 0.2843 0.1340 ( 8944 PWs) bands (ev): -50.7017 -50.7017 -50.6908 -50.6908 -27.5064 -27.5064 -27.4724 -27.4724 -26.9378 -26.9378 -26.8402 -26.8402 -26.7045 -26.7045 -26.6333 -26.6333 -7.1299 -7.1299 -7.1001 -7.1001 -6.9292 -6.9292 -6.7903 -6.7903 1.1785 1.1785 1.3690 1.3690 2.6301 2.6301 2.7910 2.7910 2.9218 2.9218 2.9893 2.9893 3.6847 3.6847 4.0251 4.0251 4.3701 4.3701 4.6553 4.6553 5.1654 5.1654 5.2633 5.2633 8.0804 8.0804 8.3702 8.3702 8.5466 8.5466 8.8999 8.8999 9.6031 9.6031 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 = 0.4286-0.4264-0.0000 ( 8934 PWs) bands (ev): -50.6960 -50.6960 -50.6960 -50.6960 -27.5097 -27.5097 -27.4912 -27.4912 -26.9286 -26.9286 -26.8756 -26.8756 -26.6696 -26.6696 -26.6355 -26.6355 -7.0771 -7.0771 -7.0767 -7.0767 -6.6512 -6.6512 -6.6466 -6.6466 0.8573 0.8573 0.8575 0.8575 2.7284 2.7284 2.7303 2.7303 3.1693 3.1693 3.2405 3.2405 3.3326 3.3326 3.3787 3.3787 4.3946 4.3946 4.4288 4.4288 4.9491 4.9491 4.9607 4.9607 8.2076 8.2076 8.2085 8.2085 9.1140 9.1140 9.1172 9.1172 9.8296 9.8317 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 = 0.4286-0.4264 0.1340 ( 8934 PWs) bands (ev): -50.6960 -50.6960 -50.6960 -50.6960 -27.5097 -27.5097 -27.4912 -27.4912 -26.9286 -26.9286 -26.8756 -26.8756 -26.6696 -26.6696 -26.6355 -26.6355 -7.0770 -7.0770 -7.0767 -7.0767 -6.6513 -6.6513 -6.6467 -6.6467 0.8615 0.8615 0.8617 0.8617 2.7649 2.7649 2.7753 2.7753 3.0943 3.0943 3.1435 3.1435 3.3980 3.3980 3.4040 3.4040 4.3292 4.3292 4.3752 4.3752 4.9910 4.9910 5.0034 5.0034 8.2576 8.2576 8.2620 8.2620 9.1059 9.1059 9.1079 9.1079 9.8074 9.8111 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 0.1421-0.1340 ( 8901 PWs) bands (ev): -50.7475 -50.7475 -50.6631 -50.6631 -27.5153 -27.5153 -27.3339 -27.3339 -26.8935 -26.8935 -26.8259 -26.8259 -26.6811 -26.6811 -26.5965 -26.5965 -8.3359 -8.3359 -7.7424 -7.7424 -7.2947 -7.2947 -7.0344 -7.0344 1.3971 1.3971 2.4000 2.4000 2.4519 2.4519 2.8915 2.8915 3.4135 3.4135 3.7911 3.7911 4.3367 4.3367 4.7911 4.7911 5.1665 5.1665 5.5092 5.5092 6.0020 6.0020 6.1995 6.1995 7.3791 7.3791 8.3525 8.3525 8.4733 8.4733 8.8710 8.8710 9.1529 9.1529 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 0.2843-0.1340 ( 8916 PWs) bands (ev): -50.7293 -50.7293 -50.6805 -50.6805 -27.4959 -27.4959 -27.3948 -27.3948 -26.8624 -26.8624 -26.8284 -26.8284 -26.6736 -26.6736 -26.6259 -26.6259 -7.9348 -7.9348 -7.6594 -7.6594 -7.1466 -7.1466 -6.8399 -6.8399 1.1541 1.1541 2.2780 2.2780 2.4129 2.4129 2.4344 2.4344 2.8883 2.8883 2.9459 2.9459 3.5485 3.5485 3.9645 3.9645 5.0334 5.0334 5.2975 5.2975 6.0458 6.0458 6.1478 6.1478 8.1193 8.1193 8.3033 8.3033 8.4757 8.4757 9.1450 9.1450 9.3281 9.3281 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 0.1421-0.1340 ( 8937 PWs) bands (ev): -50.7417 -50.7417 -50.6655 -50.6655 -27.5133 -27.5133 -27.3497 -27.3497 -26.9062 -26.9062 -26.8146 -26.8146 -26.6971 -26.6971 -26.6088 -26.6088 -8.1852 -8.1852 -7.6436 -7.6436 -7.2572 -7.2572 -7.0288 -7.0288 1.5886 1.5886 2.2602 2.2602 2.6066 2.6066 2.7832 2.7832 3.3041 3.3041 4.1016 4.1016 4.4441 4.4441 4.7670 4.7670 5.0625 5.0625 5.2223 5.2223 5.4327 5.4327 5.5954 5.5954 7.3985 7.3985 8.4083 8.4083 8.5522 8.5522 8.9706 8.9706 9.1608 9.1608 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 0.2843-0.1340 ( 8932 PWs) bands (ev): -50.7252 -50.7252 -50.6812 -50.6812 -27.4996 -27.4996 -27.4036 -27.4036 -26.9080 -26.9080 -26.7861 -26.7861 -26.7108 -26.7108 -26.6156 -26.6156 -7.7925 -7.7925 -7.5558 -7.5558 -7.1102 -7.1102 -6.8155 -6.8155 1.2124 1.2124 2.1542 2.1542 2.3792 2.3792 2.5257 2.5257 2.6703 2.6703 3.1195 3.1195 3.8456 3.8456 4.2731 4.2731 4.9403 4.9403 5.1362 5.1362 5.3358 5.3358 5.5022 5.5022 8.1037 8.1037 8.2139 8.2139 8.5193 8.5193 9.1269 9.1269 9.5150 9.5150 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 0.1421-0.1340 ( 8948 PWs) bands (ev): -50.7261 -50.7261 -50.6734 -50.6734 -27.5070 -27.5070 -27.3934 -27.3934 -26.9204 -26.9204 -26.7942 -26.7942 -26.7372 -26.7372 -26.6344 -26.6344 -7.8065 -7.8065 -7.4115 -7.4115 -7.1755 -7.1755 -7.0382 -7.0382 1.9406 1.9406 2.2767 2.2767 2.4367 2.4367 3.0478 3.0478 3.2434 3.2434 3.5532 3.5532 3.7435 3.7435 4.5264 4.5264 4.8011 4.8011 5.1280 5.1280 5.4053 5.4053 5.6874 5.6874 7.5659 7.5659 8.1086 8.1086 8.6198 8.6198 8.8821 8.8821 9.0960 9.0960 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 0.2843-0.1340 ( 8933 PWs) bands (ev): -50.7146 -50.7146 -50.6841 -50.6841 -27.5071 -27.5071 -27.4331 -27.4331 -26.9414 -26.9414 -26.7864 -26.7864 -26.7328 -26.7328 -26.6184 -26.6184 -7.4427 -7.4427 -7.3139 -7.3139 -7.0288 -7.0288 -6.7729 -6.7729 1.2099 1.2099 1.8111 1.8111 2.3226 2.3226 2.7621 2.7621 3.0496 3.0496 3.4203 3.4203 3.6831 3.6831 3.8296 3.8296 4.4090 4.4090 4.7324 4.7324 5.1507 5.1507 5.3632 5.3632 7.9404 7.9404 8.2954 8.2954 8.4360 8.4360 9.1181 9.1181 9.6591 9.6591 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 0.1421-0.1340 ( 8952 PWs) bands (ev): -50.7061 -50.7061 -50.6873 -50.6873 -27.4909 -27.4909 -27.4455 -27.4455 -26.9197 -26.9197 -26.7808 -26.7808 -26.7707 -26.7707 -26.6556 -26.6556 -7.3937 -7.3937 -7.2058 -7.2058 -7.1364 -7.1364 -7.1157 -7.1157 1.9946 1.9946 2.1542 2.1542 2.5955 2.5955 2.7922 2.7922 2.8453 2.8453 3.0380 3.0380 3.8464 3.8464 4.4276 4.4276 5.0606 5.0606 5.1729 5.1729 5.6184 5.6184 5.6987 5.6987 7.8183 7.8183 7.9815 7.9815 8.3865 8.3865 8.4504 8.4504 9.2543 9.2543 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 0.2843-0.1340 ( 8944 PWs) bands (ev): -50.7017 -50.7017 -50.6908 -50.6908 -27.5064 -27.5064 -27.4724 -27.4724 -26.9378 -26.9378 -26.8402 -26.8402 -26.7045 -26.7045 -26.6333 -26.6333 -7.1299 -7.1299 -7.1001 -7.1001 -6.9292 -6.9292 -6.7903 -6.7903 1.1785 1.1785 1.3690 1.3690 2.6301 2.6301 2.7910 2.7910 2.9218 2.9218 2.9893 2.9893 3.6847 3.6847 4.0251 4.0251 4.3701 4.3701 4.6553 4.6553 5.1654 5.1654 5.2633 5.2633 8.0804 8.0804 8.3702 8.3702 8.5466 8.5466 8.8999 8.8999 9.6031 9.6031 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 6.6105 ev ! total energy = -331.93263461 Ry Harris-Foulkes estimate = -331.93263461 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.78637102 Ry hartree contribution = 170.88324260 Ry xc contribution = -57.55547606 Ry ewald contribution = -132.47402980 Ry smearing contrib. (-TS) = -0.00000034 Ry convergence has been achieved in 14 iterations Writing output data file TiBrN.save init_run : 1.90s CPU 2.00s WALL ( 1 calls) electrons : 99.06s CPU 103.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.78s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 87.57s CPU 91.26s WALL ( 14 calls) sum_band : 10.96s CPU 11.10s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.05s WALL ( 15 calls) newd : 0.38s CPU 0.39s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.38s WALL ( 1160 calls) cegterg : 83.52s CPU 84.54s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.23s WALL ( 560 calls) addusdens : 0.11s CPU 0.12s WALL ( 14 calls) Called by *egterg: h_psi : 55.34s CPU 55.94s WALL ( 2541 calls) s_psi : 1.74s CPU 1.80s WALL ( 2541 calls) g_psi : 0.12s CPU 0.18s WALL ( 1941 calls) cdiaghg : 16.14s CPU 16.05s WALL ( 2501 calls) cegterg:over : 3.61s CPU 3.64s WALL ( 1941 calls) cegterg:upda : 3.38s CPU 3.59s WALL ( 1941 calls) cegterg:last : 1.33s CPU 1.31s WALL ( 604 calls) cdiaghg:chol : 1.02s CPU 0.96s WALL ( 2501 calls) cdiaghg:inve : 0.54s CPU 0.59s WALL ( 2501 calls) cdiaghg:para : 0.86s CPU 0.97s WALL ( 5002 calls) Called by h_psi: h_psi:vloc : 48.95s CPU 49.67s WALL ( 2541 calls) h_psi:vnl : 6.15s CPU 6.02s WALL ( 2541 calls) add_vuspsi : 2.88s CPU 2.90s WALL ( 2541 calls) General routines calbec : 4.24s CPU 4.11s WALL ( 3101 calls) fft : 0.12s CPU 0.12s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 54.46s CPU 55.58s WALL ( 427872 calls) interpolate : 0.08s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 18.71s CPU 19.07s WALL ( 428437 calls) PWSCF : 1m44.96s CPU 1m53.15s WALL This run was terminated on: 16: 4:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=