Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:41 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 37 23 6 2305 1125 174 Max 38 24 7 2312 1147 185 Sum 1347 837 247 83087 40809 6505 bravais-lattice index = 14 lattice parameter (alat) = 6.7291 a.u. unit-cell volume = 855.0651 (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 = 50.0000 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)= 6.729125 celldm(2)= 1.156028 celldm(3)= 2.427476 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 1.156028 0.000000 ) a(3) = ( 0.000000 0.000000 2.427476 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.865031 -0.000000 ) b(3) = ( 0.000000 0.000000 0.411950 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Hf 12.00 178.49000 Hf( 1.00) Br 7.00 79.90400 Br( 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 0.1373168), wk = 0.0158730 k( 3) = ( 0.0000000 0.1441718 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1441718 0.1373168), wk = 0.0158730 k( 5) = ( 0.0000000 0.2883437 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2883437 0.1373168), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4325155 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4325155 0.1373168), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1373168), wk = 0.0317460 k( 11) = ( 0.1428571 0.1441718 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1441718 0.1373168), wk = 0.0317460 k( 13) = ( 0.1428571 0.2883437 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2883437 0.1373168), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4325155 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4325155 0.1373168), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1373168), wk = 0.0317460 k( 19) = ( 0.2857143 0.1441718 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1441718 0.1373168), wk = 0.0317460 k( 21) = ( 0.2857143 0.2883437 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2883437 0.1373168), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4325155 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4325155 0.1373168), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1373168), wk = 0.0317460 k( 27) = ( 0.4285714 0.1441718 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1441718 0.1373168), wk = 0.0317460 k( 29) = ( 0.4285714 0.2883437 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2883437 0.1373168), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4325155 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4325155 0.1373168), wk = 0.0317460 k( 33) = ( 0.0000000 0.1441718 -0.1373168), wk = 0.0158730 k( 34) = ( 0.0000000 0.2883437 -0.1373168), wk = 0.0158730 k( 35) = ( -0.1428571 0.1441718 -0.1373168), wk = 0.0317460 k( 36) = ( -0.1428571 0.2883437 -0.1373168), wk = 0.0317460 k( 37) = ( -0.2857143 0.1441718 -0.1373168), wk = 0.0317460 k( 38) = ( -0.2857143 0.2883437 -0.1373168), wk = 0.0317460 k( 39) = ( -0.4285714 0.1441718 -0.1373168), wk = 0.0317460 k( 40) = ( -0.4285714 0.2883437 -0.1373168), 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: 83087 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 40809 G-vectors FFT dimensions: ( 32, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 318, 58) NL pseudopotentials 0.30 Mb ( 159, 124) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2307) G-vector shells 0.01 Mb ( 1172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 318, 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) Initial potential from superposition of free atoms starting charge 47.99631, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.5 secs total energy = -350.57177873 Ry Harris-Foulkes estimate = -352.20033082 Ry estimated scf accuracy < 2.09355534 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 4.1 total cpu time spent up to now is 13.4 secs total energy = -350.28484700 Ry Harris-Foulkes estimate = -352.99274570 Ry estimated scf accuracy < 6.93725430 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.9 secs total energy = -351.66566254 Ry Harris-Foulkes estimate = -351.72330518 Ry estimated scf accuracy < 0.19395652 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -351.67940564 Ry Harris-Foulkes estimate = -351.68963768 Ry estimated scf accuracy < 0.03738098 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-05, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -351.67851736 Ry Harris-Foulkes estimate = -351.68223205 Ry estimated scf accuracy < 0.00850954 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.3 total cpu time spent up to now is 33.2 secs total energy = -351.68076365 Ry Harris-Foulkes estimate = -351.68132224 Ry estimated scf accuracy < 0.00166020 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 2.4 total cpu time spent up to now is 37.3 secs total energy = -351.68081730 Ry Harris-Foulkes estimate = -351.68090637 Ry estimated scf accuracy < 0.00019267 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 3.3 total cpu time spent up to now is 42.5 secs total energy = -351.68086560 Ry Harris-Foulkes estimate = -351.68086782 Ry estimated scf accuracy < 0.00000476 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -351.68086623 Ry Harris-Foulkes estimate = -351.68086643 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.4 secs total energy = -351.68086633 Ry Harris-Foulkes estimate = -351.68086635 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 2.6 total cpu time spent up to now is 57.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5155 PWs) bands (ev): -54.4828 -54.4828 -54.4458 -54.4458 -28.8699 -28.8699 -28.7327 -28.7327 -21.3393 -21.3393 -21.2064 -21.2064 -21.0309 -21.0309 -20.9079 -20.9079 -8.0638 -8.0638 -7.6094 -7.6094 -6.9756 -6.9756 -6.2485 -6.2485 2.1549 2.1549 2.8074 2.8074 3.0597 3.0597 3.3818 3.3818 4.3654 4.3654 4.4232 4.4232 4.7866 4.7866 5.0160 5.0160 5.2392 5.2392 5.3215 5.3215 6.1553 6.1553 6.7659 6.7659 8.9919 8.9919 9.8040 9.8040 10.2404 10.2404 11.2166 11.2166 11.2917 11.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1373 ( 5109 PWs) bands (ev): -54.4828 -54.4828 -54.4458 -54.4458 -28.8697 -28.8697 -28.7326 -28.7326 -21.3390 -21.3390 -21.2063 -21.2063 -21.0308 -21.0308 -20.9078 -20.9078 -7.9788 -7.9788 -7.7510 -7.7510 -6.9129 -6.9129 -6.2516 -6.2516 1.9615 1.9615 3.0574 3.0574 3.2017 3.2017 3.3908 3.3908 4.2347 4.2347 4.4517 4.4517 4.7573 4.7573 4.8278 4.8278 5.1982 5.1982 5.4980 5.4980 6.0444 6.0444 6.7546 6.7546 8.9924 8.9924 9.7780 9.7780 10.2691 10.2691 11.0940 11.0940 11.8809 11.8809 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 0.1442-0.0000 ( 5125 PWs) bands (ev): -54.4802 -54.4802 -54.4482 -54.4482 -28.8630 -28.8630 -28.7443 -28.7443 -21.3397 -21.3397 -21.2232 -21.2232 -21.0263 -21.0263 -20.9256 -20.9256 -7.9807 -7.9807 -7.6075 -7.6075 -6.8003 -6.8003 -6.0998 -6.0998 1.9454 1.9454 2.8045 2.8045 3.1180 3.1180 3.4084 3.4084 4.1582 4.1582 4.2616 4.2616 4.5662 4.5662 4.8740 4.8740 5.1526 5.1526 5.3360 5.3360 5.9082 5.9082 6.1862 6.1862 9.6807 9.6807 9.9397 9.9397 10.1912 10.1912 10.8243 10.8243 11.6070 11.6071 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 0.1442 0.1373 ( 5132 PWs) bands (ev): -54.4802 -54.4802 -54.4482 -54.4482 -28.8630 -28.8630 -28.7443 -28.7443 -21.3397 -21.3397 -21.2232 -21.2232 -21.0263 -21.0263 -20.9257 -20.9257 -7.9041 -7.9041 -7.7197 -7.7197 -6.7593 -6.7593 -6.1032 -6.1032 1.8554 1.8554 3.0204 3.0204 3.1763 3.1763 3.3833 3.3833 4.0077 4.0077 4.2165 4.2165 4.4350 4.4350 4.8923 4.8923 5.2153 5.2153 5.4837 5.4837 5.8077 5.8077 6.2103 6.2103 9.6735 9.6735 9.9514 9.9514 10.1690 10.1690 10.6825 10.6825 11.6126 11.6126 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 0.2883-0.0000 ( 5096 PWs) bands (ev): -54.4732 -54.4732 -54.4547 -54.4547 -28.8426 -28.8426 -28.7741 -28.7741 -21.3347 -21.3347 -21.2638 -21.2638 -21.0153 -21.0153 -20.9611 -20.9611 -7.8173 -7.8173 -7.6201 -7.6201 -6.3424 -6.3424 -5.8481 -5.8481 1.8669 1.8669 2.7309 2.7309 3.0909 3.0909 3.3408 3.3408 3.8172 3.8172 3.8669 3.8669 4.2945 4.2945 4.3434 4.3434 4.9118 4.9118 5.0326 5.0326 5.4225 5.4225 5.6718 5.6718 9.8280 9.8280 10.0273 10.0273 10.8000 10.8000 10.9146 10.9146 11.5133 11.5134 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 0.2883 0.1373 ( 5124 PWs) bands (ev): -54.4732 -54.4732 -54.4547 -54.4547 -28.8427 -28.8427 -28.7742 -28.7742 -21.3348 -21.3348 -21.2639 -21.2639 -21.0154 -21.0154 -20.9612 -20.9612 -7.7729 -7.7729 -7.6723 -7.6723 -6.3309 -6.3309 -5.8517 -5.8517 1.8775 1.8775 2.9500 2.9500 3.1418 3.1418 3.3441 3.3441 3.5587 3.5587 3.8082 3.8082 3.9328 3.9328 4.1897 4.1897 5.1255 5.1255 5.3538 5.3538 5.5376 5.5376 5.6921 5.6921 9.8776 9.8776 10.0261 10.0261 10.5803 10.5804 10.8764 10.8764 11.3064 11.3065 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 = 0.0000-0.4325 0.0000 ( 5106 PWs) bands (ev): -54.4638 -54.4638 -54.4638 -54.4638 -28.8108 -28.8108 -28.8108 -28.8108 -21.3089 -21.3089 -21.3089 -21.3089 -20.9936 -20.9936 -20.9936 -20.9936 -7.6847 -7.6847 -7.6847 -7.6847 -5.9031 -5.9031 -5.9031 -5.9031 2.4221 2.4221 2.4221 2.4221 3.0152 3.0152 3.0152 3.0152 3.4601 3.4601 3.4601 3.4601 4.2192 4.2192 4.2192 4.2192 4.7652 4.7652 4.7652 4.7652 5.5228 5.5228 5.5228 5.5228 9.7905 9.7905 9.7905 9.7905 11.2504 11.2504 11.2504 11.2505 11.6853 11.6853 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 = 0.0000-0.4325 0.1373 ( 5096 PWs) bands (ev): -54.4638 -54.4638 -54.4638 -54.4638 -28.8108 -28.8108 -28.8108 -28.8108 -21.3089 -21.3089 -21.3089 -21.3089 -20.9935 -20.9935 -20.9935 -20.9935 -7.6844 -7.6844 -7.6844 -7.6844 -5.9038 -5.9038 -5.9038 -5.9038 2.5532 2.5532 2.5532 2.5532 3.0708 3.0708 3.0708 3.0708 3.4532 3.4532 3.4532 3.4532 3.6134 3.6134 3.6134 3.6134 5.2206 5.2206 5.2206 5.2206 5.5848 5.5848 5.5848 5.5848 9.8139 9.8139 9.8139 9.8139 10.9558 10.9558 10.9559 10.9560 11.6527 11.6527 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 ( 5111 PWs) bands (ev): -54.4801 -54.4801 -54.4468 -54.4468 -28.8681 -28.8681 -28.7445 -28.7445 -21.3282 -21.3282 -21.2308 -21.2308 -21.0395 -21.0395 -20.9388 -20.9388 -7.9280 -7.9280 -7.5528 -7.5528 -6.9441 -6.9441 -6.2427 -6.2427 2.4202 2.4202 2.7392 2.7392 3.0931 3.0931 3.3969 3.3969 4.3199 4.3199 4.3378 4.3378 4.6774 4.6774 4.8962 4.8962 5.0635 5.0635 5.3899 5.3899 5.5728 5.5728 6.2917 6.2917 9.4010 9.4010 10.1469 10.1469 10.7880 10.7880 11.2607 11.2607 11.6868 11.6868 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 0.1373 ( 5125 PWs) bands (ev): -54.4801 -54.4801 -54.4468 -54.4468 -28.8681 -28.8681 -28.7446 -28.7446 -21.3281 -21.3281 -21.2308 -21.2308 -21.0397 -21.0397 -20.9389 -20.9389 -7.8523 -7.8523 -7.6697 -7.6697 -6.9004 -6.9004 -6.2436 -6.2436 2.2125 2.2125 3.0154 3.0154 3.1653 3.1653 3.3832 3.3832 4.2195 4.2195 4.4502 4.4502 4.7110 4.7110 4.7955 4.7955 4.9295 4.9295 5.2377 5.2377 5.7753 5.7753 6.2567 6.2567 9.3817 9.3817 10.2142 10.2142 10.7411 10.7411 11.2086 11.2086 11.7274 11.7274 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 0.1442-0.0000 ( 5121 PWs) bands (ev): -54.4777 -54.4777 -54.4488 -54.4488 -28.8622 -28.8622 -28.7552 -28.7552 -21.3425 -21.3425 -21.2269 -21.2269 -21.0520 -21.0520 -20.9464 -20.9464 -7.8572 -7.8572 -7.5484 -7.5484 -6.7607 -6.7607 -6.0884 -6.0884 2.1503 2.1503 2.7613 2.7613 3.0984 3.0984 3.4572 3.4572 3.9424 3.9424 4.3212 4.3212 4.6087 4.6087 4.7377 4.7377 4.8291 4.8291 5.2905 5.2905 5.4763 5.4763 6.1436 6.1436 9.6204 9.6204 10.2547 10.2547 10.6852 10.6852 10.9494 10.9494 11.4564 11.4564 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 0.1442 0.1373 ( 5110 PWs) bands (ev): -54.4777 -54.4777 -54.4488 -54.4488 -28.8621 -28.8621 -28.7552 -28.7552 -21.3424 -21.3424 -21.2268 -21.2268 -21.0521 -21.0521 -20.9464 -20.9464 -7.7924 -7.7924 -7.6377 -7.6377 -6.7339 -6.7339 -6.0895 -6.0895 2.0619 2.0619 2.9722 2.9722 3.1387 3.1387 3.3719 3.3719 3.8595 3.8595 4.2845 4.2845 4.5846 4.5846 4.7354 4.7354 4.9166 4.9166 5.2595 5.2595 5.4637 5.4637 6.1364 6.1364 9.6405 9.6405 10.2934 10.2934 10.6565 10.6565 10.9045 10.9045 11.5354 11.5354 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 0.2883-0.0000 ( 5112 PWs) bands (ev): -54.4713 -54.4713 -54.4547 -54.4547 -28.8443 -28.8443 -28.7824 -28.7824 -21.3654 -21.3654 -21.2285 -21.2285 -21.0763 -21.0763 -20.9572 -20.9572 -7.7191 -7.7191 -7.5535 -7.5535 -6.2918 -6.2918 -5.8170 -5.8170 1.9598 1.9598 2.7721 2.7721 3.0027 3.0027 3.2342 3.2342 3.4062 3.4062 4.2423 4.2423 4.3243 4.3243 4.5112 4.5112 4.7416 4.7416 4.8669 4.8669 5.2748 5.2748 5.3971 5.3971 10.0171 10.0171 10.2591 10.2591 10.4827 10.4827 11.1838 11.1838 11.2428 11.2428 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 0.2883 0.1373 ( 5109 PWs) bands (ev): -54.4713 -54.4713 -54.4547 -54.4547 -28.8443 -28.8443 -28.7824 -28.7824 -21.3654 -21.3654 -21.2285 -21.2285 -21.0763 -21.0763 -20.9572 -20.9572 -7.6851 -7.6851 -7.5924 -7.5924 -6.2853 -6.2853 -5.8186 -5.8186 1.9541 1.9541 2.9152 2.9152 3.0653 3.0653 3.1749 3.1749 3.3617 3.3617 4.0661 4.0661 4.1959 4.1959 4.3650 4.3650 4.7538 4.7538 5.0674 5.0674 5.3086 5.3086 5.5406 5.5406 9.9940 9.9940 10.2961 10.2961 10.4288 10.4288 11.2110 11.2110 11.3702 11.3702 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 = 0.1429-0.4325 0.0000 ( 5130 PWs) bands (ev): -54.4629 -54.4629 -54.4629 -54.4629 -28.8190 -28.8190 -28.8127 -28.8127 -21.3744 -21.3744 -21.2357 -21.2357 -21.0850 -21.0850 -20.9620 -20.9620 -7.6180 -7.6180 -7.5942 -7.5942 -5.8995 -5.8995 -5.8076 -5.8076 2.3629 2.3629 2.3835 2.3835 2.8687 2.8687 2.9557 2.9557 3.5077 3.5077 3.5316 3.5316 4.2993 4.2993 4.4135 4.4135 4.8423 4.8423 4.8740 4.8740 5.0071 5.0071 5.1341 5.1341 9.9635 9.9635 10.0547 10.0547 10.8614 10.8614 10.9738 10.9738 11.7119 11.7119 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 = 0.1429-0.4325 0.1373 ( 5106 PWs) bands (ev): -54.4629 -54.4629 -54.4629 -54.4629 -28.8189 -28.8189 -28.8126 -28.8126 -21.3743 -21.3743 -21.2357 -21.2357 -21.0849 -21.0849 -20.9619 -20.9619 -7.6178 -7.6178 -7.5940 -7.5940 -5.9000 -5.9000 -5.8081 -5.8081 2.3752 2.3752 2.4034 2.4034 3.0170 3.0170 3.0841 3.0841 3.3851 3.3851 3.4133 3.4133 4.1099 4.1099 4.1224 4.1224 4.7340 4.7340 4.8163 4.8163 5.3553 5.3553 5.4388 5.4388 9.9336 9.9336 10.0183 10.0183 10.9085 10.9085 11.0358 11.0358 11.7367 11.7368 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 ( 5099 PWs) bands (ev): -54.4729 -54.4729 -54.4498 -54.4498 -28.8606 -28.8606 -28.7750 -28.7750 -21.3165 -21.3165 -21.2721 -21.2721 -21.0706 -21.0706 -20.9944 -20.9944 -7.6359 -7.6359 -7.4450 -7.4450 -6.8190 -6.8190 -6.2438 -6.2438 2.7702 2.7702 2.9684 2.9684 3.1027 3.1027 3.5084 3.5084 3.5351 3.5351 3.6350 3.6350 4.5710 4.5710 4.7879 4.7879 5.0895 5.0895 5.3362 5.3362 5.5389 5.5389 5.8044 5.8044 9.9849 9.9849 10.3268 10.3268 11.1029 11.1029 11.2048 11.2048 11.4191 11.4191 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 0.1373 ( 5105 PWs) bands (ev): -54.4729 -54.4729 -54.4498 -54.4498 -28.8606 -28.8606 -28.7751 -28.7751 -21.3165 -21.3165 -21.2721 -21.2721 -21.0706 -21.0706 -20.9945 -20.9945 -7.6109 -7.6109 -7.4769 -7.4769 -6.8122 -6.8122 -6.2439 -6.2439 2.7972 2.7972 3.0009 3.0009 3.1278 3.1278 3.4337 3.4337 3.4960 3.4960 3.6158 3.6158 4.6327 4.6327 4.7075 4.7075 5.2107 5.2107 5.2998 5.2998 5.6035 5.6035 5.7391 5.7391 9.9441 9.9441 10.1645 10.1645 11.1608 11.1608 11.2415 11.2415 11.4515 11.4515 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 0.1442-0.0000 ( 5117 PWs) bands (ev): -54.4712 -54.4712 -54.4512 -54.4512 -28.8572 -28.8572 -28.7831 -28.7831 -21.3619 -21.3619 -21.2235 -21.2235 -21.1172 -21.1172 -20.9807 -20.9807 -7.5959 -7.5959 -7.4336 -7.4336 -6.6163 -6.6163 -6.0756 -6.0756 2.4983 2.4983 2.7945 2.7945 3.1496 3.1496 3.4197 3.4197 3.5082 3.5082 3.7229 3.7229 3.8945 3.8945 4.7240 4.7240 4.9784 4.9784 5.3123 5.3123 5.5515 5.5515 6.1219 6.1219 9.7361 9.7361 10.3176 10.3176 10.8972 10.8972 11.0867 11.0867 11.3118 11.3118 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 0.1442 0.1373 ( 5101 PWs) bands (ev): -54.4712 -54.4712 -54.4512 -54.4512 -28.8572 -28.8572 -28.7830 -28.7830 -21.3618 -21.3618 -21.2235 -21.2235 -21.1172 -21.1172 -20.9806 -20.9806 -7.5773 -7.5773 -7.4557 -7.4557 -6.6130 -6.6130 -6.0756 -6.0756 2.4999 2.4999 2.8935 2.8935 3.1200 3.1200 3.2685 3.2685 3.5311 3.5311 3.7742 3.7742 3.8558 3.8558 4.8394 4.8394 5.0475 5.0475 5.1926 5.1926 5.5062 5.5062 6.1333 6.1333 9.7605 9.7605 10.2415 10.2415 10.9480 10.9480 11.0848 11.0848 11.3150 11.3150 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 0.2883-0.0000 ( 5101 PWs) bands (ev): -54.4667 -54.4667 -54.4552 -54.4552 -28.8462 -28.8462 -28.8030 -28.8030 -21.4030 -21.4030 -21.1925 -21.1925 -21.1699 -21.1699 -20.9760 -20.9760 -7.5141 -7.5141 -7.4195 -7.4195 -6.1312 -6.1312 -5.7533 -5.7533 1.9749 1.9749 2.4968 2.4968 3.1010 3.1010 3.2045 3.2045 3.5664 3.5664 3.6019 3.6019 3.7656 3.7656 4.4904 4.4904 4.7440 4.7440 4.9294 4.9294 5.4684 5.4684 5.6241 5.6241 9.8897 9.8897 10.1360 10.1360 10.4927 10.4927 10.9629 10.9629 11.6237 11.6237 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 0.2883 0.1373 ( 5109 PWs) bands (ev): -54.4667 -54.4667 -54.4552 -54.4552 -28.8462 -28.8462 -28.8030 -28.8030 -21.4030 -21.4030 -21.1925 -21.1925 -21.1699 -21.1699 -20.9761 -20.9761 -7.5059 -7.5059 -7.4281 -7.4281 -6.1308 -6.1308 -5.7533 -5.7533 1.9750 1.9750 2.4739 2.4739 3.1501 3.1501 3.2749 3.2749 3.5187 3.5187 3.5895 3.5895 3.7919 3.7919 4.3990 4.3990 4.6831 4.6831 5.0128 5.0128 5.4436 5.4436 5.6031 5.6031 9.8936 9.8936 10.2857 10.2857 10.5390 10.5390 11.0861 11.0861 11.6251 11.6254 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 = 0.2857-0.4325 0.0000 ( 5110 PWs) bands (ev): -54.4608 -54.4608 -54.4608 -54.4608 -28.8308 -28.8308 -28.8229 -28.8229 -21.4160 -21.4160 -21.2270 -21.2270 -21.1485 -21.1485 -20.9788 -20.9788 -7.4585 -7.4585 -7.4288 -7.4288 -5.7794 -5.7794 -5.6654 -5.6654 1.9558 1.9558 1.9915 1.9915 3.1693 3.1693 3.2885 3.2885 3.6170 3.6170 3.6899 3.6899 3.7729 3.7729 3.7973 3.7973 4.8822 4.8822 4.9720 4.9720 5.1397 5.1397 5.1440 5.1440 9.9196 9.9196 10.0391 10.0391 10.7092 10.7092 10.7858 10.7858 12.0270 12.0274 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 = 0.2857-0.4325 0.1373 ( 5118 PWs) bands (ev): -54.4608 -54.4608 -54.4608 -54.4608 -28.8308 -28.8308 -28.8230 -28.8230 -21.4160 -21.4160 -21.2270 -21.2270 -21.1485 -21.1485 -20.9789 -20.9789 -7.4584 -7.4584 -7.4287 -7.4287 -5.7795 -5.7795 -5.6655 -5.6655 1.9444 1.9444 1.9788 1.9788 3.2603 3.2603 3.3833 3.3833 3.6101 3.6101 3.6325 3.6325 3.7506 3.7506 3.8241 3.8241 4.6957 4.6957 4.7577 4.7577 5.2510 5.2510 5.2688 5.2688 10.0144 10.0144 10.1049 10.1049 10.8307 10.8307 10.9558 10.9558 12.0137 12.0150 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 ( 5090 PWs) bands (ev): -54.4638 -54.4638 -54.4556 -54.4556 -28.8424 -28.8424 -28.8119 -28.8119 -21.3231 -21.3231 -21.3021 -21.3021 -21.0774 -21.0774 -21.0409 -21.0409 -7.4352 -7.4352 -7.3894 -7.3894 -6.5605 -6.5605 -6.3259 -6.3259 2.5047 2.5047 2.6565 2.6565 3.1018 3.1018 3.3225 3.3225 3.7650 3.7650 4.0436 4.0436 4.1913 4.1913 4.4433 4.4433 5.3105 5.3105 5.4058 5.4058 5.5666 5.5666 5.7212 5.7212 10.4256 10.4256 10.5947 10.5947 10.8831 10.8831 11.2052 11.2052 11.3555 11.3557 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 0.1373 ( 5083 PWs) bands (ev): -54.4638 -54.4638 -54.4556 -54.4556 -28.8424 -28.8424 -28.8119 -28.8119 -21.3231 -21.3231 -21.3021 -21.3021 -21.0774 -21.0774 -21.0409 -21.0409 -7.4439 -7.4439 -7.3806 -7.3806 -6.5599 -6.5599 -6.3263 -6.3263 2.4566 2.4566 2.5435 2.5435 3.3417 3.3417 3.4413 3.4413 3.7553 3.7553 3.8852 3.8852 4.2008 4.2008 4.3797 4.3797 5.3679 5.3679 5.4679 5.4679 5.5259 5.5259 5.6663 5.6663 10.3573 10.3573 10.4343 10.4344 10.8962 10.8962 11.1333 11.1333 11.3487 11.3490 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 0.1442-0.0000 ( 5082 PWs) bands (ev): -54.4631 -54.4631 -54.4560 -54.4560 -28.8426 -28.8426 -28.8160 -28.8160 -21.3806 -21.3806 -21.2468 -21.2468 -21.1374 -21.1374 -21.0076 -21.0076 -7.4129 -7.4129 -7.3708 -7.3708 -6.3590 -6.3590 -6.1379 -6.1379 2.3358 2.3358 2.5358 2.5358 3.0451 3.0451 3.2513 3.2513 3.4891 3.4891 3.7131 3.7131 4.0429 4.0429 4.4304 4.4304 5.1703 5.1703 5.3220 5.3220 5.7705 5.7705 6.1179 6.1179 10.0178 10.0178 10.3379 10.3379 10.7983 10.7983 11.0324 11.0324 11.3757 11.3759 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 0.1442 0.1373 ( 5084 PWs) bands (ev): -54.4631 -54.4631 -54.4560 -54.4560 -28.8426 -28.8426 -28.8160 -28.8160 -21.3806 -21.3806 -21.2468 -21.2468 -21.1374 -21.1374 -21.0076 -21.0076 -7.4192 -7.4192 -7.3645 -7.3645 -6.3585 -6.3585 -6.1381 -6.1381 2.3477 2.3477 2.4465 2.4465 3.0882 3.0882 3.3454 3.3454 3.5529 3.5529 3.7349 3.7349 3.9098 3.9098 4.3678 4.3678 5.2239 5.2239 5.3139 5.3139 5.7973 5.7973 6.1053 6.1053 10.0376 10.0376 10.3625 10.3625 10.6218 10.6218 10.9970 10.9970 11.2599 11.2599 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 0.2883-0.0000 ( 5094 PWs) bands (ev): -54.4614 -54.4614 -54.4572 -54.4572 -28.8415 -28.8415 -28.8258 -28.8258 -21.4134 -21.4134 -21.2898 -21.2898 -21.1212 -21.1212 -21.0054 -21.0054 -7.3649 -7.3649 -7.3369 -7.3369 -5.9033 -5.9033 -5.7452 -5.7452 1.8009 1.8009 1.9791 1.9791 3.0576 3.0576 3.1172 3.1172 3.5946 3.5946 3.6315 3.6315 3.9827 3.9827 4.4077 4.4077 4.8327 4.8327 4.9064 4.9064 5.6187 5.6187 5.7022 5.7022 9.9121 9.9121 10.2172 10.2172 10.6295 10.6295 10.9449 10.9449 11.8241 11.8241 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 0.2883 0.1373 ( 5086 PWs) bands (ev): -54.4613 -54.4613 -54.4572 -54.4572 -28.8414 -28.8414 -28.8258 -28.8258 -21.4133 -21.4133 -21.2898 -21.2898 -21.1212 -21.1212 -21.0054 -21.0054 -7.3674 -7.3674 -7.3345 -7.3345 -5.9030 -5.9030 -5.7453 -5.7453 1.8277 1.8277 1.9773 1.9773 3.0095 3.0095 3.0792 3.0792 3.6379 3.6379 3.7202 3.7202 3.8755 3.8755 4.3741 4.3741 4.7871 4.7871 5.0061 5.0061 5.6157 5.6157 5.7373 5.7373 9.9825 9.9825 10.2382 10.2382 10.6395 10.6395 10.9060 10.9060 11.5831 11.5831 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 = 0.4286-0.4325 0.0000 ( 5122 PWs) bands (ev): -54.4592 -54.4592 -54.4592 -54.4592 -28.8377 -28.8377 -28.8342 -28.8342 -21.4105 -21.4105 -21.3424 -21.3424 -21.0825 -21.0825 -21.0229 -21.0229 -7.3366 -7.3366 -7.3242 -7.3242 -5.6156 -5.6156 -5.5659 -5.5659 1.5780 1.5780 1.5911 1.5911 3.1016 3.1016 3.1033 3.1033 3.7725 3.7725 3.7753 3.7753 4.1117 4.1117 4.1383 4.1383 4.8553 4.8553 4.8882 4.8882 5.0347 5.0347 5.0483 5.0483 10.2134 10.2134 10.2222 10.2222 10.6484 10.6484 10.7805 10.7805 12.2272 12.2274 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 = 0.4286-0.4325 0.1373 ( 5106 PWs) bands (ev): -54.4592 -54.4592 -54.4592 -54.4592 -28.8376 -28.8376 -28.8341 -28.8341 -21.4105 -21.4105 -21.3423 -21.3423 -21.0825 -21.0825 -21.0229 -21.0229 -7.3366 -7.3366 -7.3242 -7.3242 -5.6155 -5.6155 -5.5658 -5.5658 1.5956 1.5956 1.6077 1.6077 3.0530 3.0530 3.0585 3.0585 3.7852 3.7852 3.7863 3.7863 4.0837 4.0837 4.1172 4.1172 4.8672 4.8672 4.9027 4.9027 5.0528 5.0528 5.1005 5.1005 10.2925 10.2925 10.3332 10.3332 10.6351 10.6351 10.7949 10.7949 11.8809 11.8813 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 0.1442-0.1373 ( 5132 PWs) bands (ev): -54.4802 -54.4802 -54.4482 -54.4482 -28.8630 -28.8630 -28.7443 -28.7443 -21.3397 -21.3397 -21.2232 -21.2232 -21.0263 -21.0263 -20.9257 -20.9257 -7.9041 -7.9041 -7.7197 -7.7197 -6.7593 -6.7593 -6.1032 -6.1032 1.8554 1.8554 3.0204 3.0204 3.1763 3.1763 3.3833 3.3833 4.0077 4.0077 4.2165 4.2165 4.4350 4.4350 4.8923 4.8923 5.2153 5.2153 5.4837 5.4837 5.8077 5.8077 6.2103 6.2103 9.6735 9.6735 9.9514 9.9514 10.1690 10.1690 10.6825 10.6825 11.6126 11.6128 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 0.2883-0.1373 ( 5124 PWs) bands (ev): -54.4732 -54.4732 -54.4547 -54.4547 -28.8427 -28.8427 -28.7742 -28.7742 -21.3348 -21.3348 -21.2639 -21.2639 -21.0154 -21.0154 -20.9612 -20.9612 -7.7729 -7.7729 -7.6723 -7.6723 -6.3309 -6.3309 -5.8517 -5.8517 1.8775 1.8775 2.9500 2.9500 3.1418 3.1418 3.3441 3.3441 3.5587 3.5587 3.8082 3.8082 3.9328 3.9328 4.1897 4.1897 5.1255 5.1255 5.3538 5.3538 5.5376 5.5376 5.6921 5.6921 9.8776 9.8776 10.0261 10.0261 10.5803 10.5804 10.8764 10.8764 11.3065 11.3065 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 0.1442-0.1373 ( 5110 PWs) bands (ev): -54.4777 -54.4777 -54.4488 -54.4488 -28.8621 -28.8621 -28.7552 -28.7552 -21.3424 -21.3424 -21.2268 -21.2268 -21.0521 -21.0521 -20.9464 -20.9464 -7.7924 -7.7924 -7.6377 -7.6377 -6.7339 -6.7339 -6.0895 -6.0895 2.0619 2.0619 2.9722 2.9722 3.1387 3.1387 3.3719 3.3719 3.8595 3.8595 4.2845 4.2845 4.5846 4.5846 4.7354 4.7354 4.9166 4.9166 5.2595 5.2595 5.4637 5.4637 6.1364 6.1364 9.6405 9.6405 10.2934 10.2934 10.6565 10.6565 10.9045 10.9045 11.5354 11.5354 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 0.2883-0.1373 ( 5109 PWs) bands (ev): -54.4713 -54.4713 -54.4547 -54.4547 -28.8443 -28.8443 -28.7824 -28.7824 -21.3654 -21.3654 -21.2285 -21.2285 -21.0763 -21.0763 -20.9572 -20.9572 -7.6851 -7.6851 -7.5924 -7.5924 -6.2853 -6.2853 -5.8186 -5.8186 1.9541 1.9541 2.9152 2.9152 3.0653 3.0653 3.1749 3.1749 3.3617 3.3617 4.0661 4.0661 4.1959 4.1959 4.3650 4.3650 4.7538 4.7538 5.0674 5.0674 5.3086 5.3086 5.5406 5.5406 9.9940 9.9940 10.2961 10.2961 10.4288 10.4288 11.2110 11.2110 11.3702 11.3702 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 0.1442-0.1373 ( 5101 PWs) bands (ev): -54.4712 -54.4712 -54.4512 -54.4512 -28.8572 -28.8572 -28.7830 -28.7830 -21.3618 -21.3618 -21.2235 -21.2235 -21.1172 -21.1172 -20.9806 -20.9806 -7.5773 -7.5773 -7.4557 -7.4557 -6.6130 -6.6130 -6.0756 -6.0756 2.4999 2.4999 2.8935 2.8935 3.1200 3.1200 3.2685 3.2685 3.5311 3.5311 3.7742 3.7742 3.8558 3.8558 4.8394 4.8394 5.0475 5.0475 5.1926 5.1926 5.5062 5.5062 6.1333 6.1333 9.7605 9.7605 10.2415 10.2415 10.9480 10.9480 11.0848 11.0848 11.3150 11.3150 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 0.2883-0.1373 ( 5109 PWs) bands (ev): -54.4667 -54.4667 -54.4552 -54.4552 -28.8462 -28.8462 -28.8030 -28.8030 -21.4030 -21.4030 -21.1925 -21.1925 -21.1699 -21.1699 -20.9761 -20.9761 -7.5059 -7.5059 -7.4281 -7.4281 -6.1308 -6.1308 -5.7533 -5.7533 1.9750 1.9750 2.4739 2.4739 3.1501 3.1501 3.2749 3.2749 3.5187 3.5187 3.5895 3.5895 3.7919 3.7919 4.3990 4.3990 4.6831 4.6831 5.0128 5.0128 5.4436 5.4436 5.6031 5.6031 9.8936 9.8936 10.2857 10.2857 10.5390 10.5390 11.0861 11.0861 11.6251 11.6251 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 0.1442-0.1373 ( 5084 PWs) bands (ev): -54.4631 -54.4631 -54.4560 -54.4560 -28.8426 -28.8426 -28.8160 -28.8160 -21.3806 -21.3806 -21.2468 -21.2468 -21.1374 -21.1374 -21.0076 -21.0076 -7.4192 -7.4192 -7.3645 -7.3645 -6.3585 -6.3585 -6.1381 -6.1381 2.3477 2.3477 2.4465 2.4465 3.0882 3.0882 3.3454 3.3454 3.5529 3.5529 3.7349 3.7349 3.9098 3.9098 4.3678 4.3678 5.2239 5.2239 5.3139 5.3139 5.7973 5.7973 6.1053 6.1053 10.0376 10.0376 10.3625 10.3625 10.6218 10.6218 10.9970 10.9970 11.2599 11.2599 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 0.2883-0.1373 ( 5086 PWs) bands (ev): -54.4613 -54.4613 -54.4572 -54.4572 -28.8414 -28.8414 -28.8258 -28.8258 -21.4133 -21.4133 -21.2898 -21.2898 -21.1212 -21.1212 -21.0054 -21.0054 -7.3674 -7.3674 -7.3345 -7.3345 -5.9030 -5.9030 -5.7453 -5.7453 1.8277 1.8277 1.9773 1.9773 3.0095 3.0095 3.0792 3.0792 3.6379 3.6379 3.7202 3.7202 3.8755 3.8755 4.3741 4.3741 4.7871 4.7871 5.0061 5.0061 5.6157 5.6157 5.7373 5.7373 9.9825 9.9825 10.2382 10.2382 10.6395 10.6395 10.9060 10.9060 11.5837 11.5841 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 8.0818 ev ! total energy = -351.68086634 Ry Harris-Foulkes estimate = -351.68086634 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -222.29360590 Ry hartree contribution = 127.44024711 Ry xc contribution = -112.20982923 Ry ewald contribution = -144.61767832 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HfBrN.save init_run : 1.68s CPU 1.78s WALL ( 1 calls) electrons : 51.13s CPU 54.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.64s CPU 46.24s WALL ( 11 calls) sum_band : 6.78s CPU 6.87s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.62s CPU 0.65s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 920 calls) cegterg : 41.86s CPU 42.48s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 440 calls) addusdens : 0.45s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 26.20s CPU 26.73s WALL ( 1714 calls) s_psi : 1.54s CPU 1.44s WALL ( 1714 calls) g_psi : 0.06s CPU 0.08s WALL ( 1234 calls) cdiaghg : 10.44s CPU 10.36s WALL ( 1674 calls) cegterg:over : 1.58s CPU 1.62s WALL ( 1234 calls) cegterg:upda : 1.20s CPU 1.34s WALL ( 1234 calls) cegterg:last : 0.45s CPU 0.48s WALL ( 440 calls) cdiaghg:chol : 0.59s CPU 0.61s WALL ( 1674 calls) cdiaghg:inve : 0.37s CPU 0.37s WALL ( 1674 calls) cdiaghg:para : 0.64s CPU 0.61s WALL ( 3348 calls) Called by h_psi: h_psi:vloc : 22.75s CPU 23.08s WALL ( 1714 calls) h_psi:vnl : 3.34s CPU 3.52s WALL ( 1714 calls) add_vuspsi : 1.72s CPU 1.67s WALL ( 1714 calls) General routines calbec : 2.16s CPU 2.42s WALL ( 2154 calls) fft : 0.10s CPU 0.11s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 25.18s CPU 25.49s WALL ( 328056 calls) interpolate : 0.05s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 9.76s CPU 9.94s WALL ( 328504 calls) PWSCF : 0m56.44s CPU 1m 4.96s WALL This run was terminated on: 16: 3:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=