Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 9 1957 1445 245 Max 36 30 10 1966 1466 250 Sum 2591 2125 657 141347 104907 17821 bravais-lattice index = 14 lattice parameter (alat) = 16.3098 a.u. unit-cell volume = 2197.3367 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 16.309750 celldm(2)= 1.000000 celldm(3)= 1.010341 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.865281 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.865281 0.501287 0.000000 ) a(3) = ( 0.000000 0.000000 1.010341 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.726118 -0.000000 ) b(2) = ( 0.000000 1.994864 -0.000000 ) b(3) = ( 0.000000 0.000000 0.989765 ) 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3299216), wk = 0.0185185 k( 3) = ( 0.0000000 0.3324774 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.3324774 0.3299216), wk = 0.0185185 k( 5) = ( 0.0000000 0.6649547 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.6649547 0.3299216), wk = 0.0185185 k( 7) = ( 0.0000000 -0.9974321 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.9974321 0.3299216), wk = 0.0185185 k( 9) = ( 0.1666667 0.2876863 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.2876863 0.3299216), wk = 0.0185185 k( 11) = ( 0.1666667 0.6201637 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.6201637 0.3299216), wk = 0.0185185 k( 13) = ( 0.1666667 0.9526411 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.9526411 0.3299216), wk = 0.0185185 k( 15) = ( 0.1666667 -0.7097458 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.7097458 0.3299216), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3772684 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3772684 0.3299216), wk = 0.0185185 k( 19) = ( 0.1666667 -0.0447910 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.0447910 0.3299216), wk = 0.0185185 k( 21) = ( 0.3333333 0.5753726 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.5753726 0.3299216), wk = 0.0185185 k( 23) = ( 0.3333333 0.9078500 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.9078500 0.3299216), wk = 0.0185185 k( 25) = ( 0.3333333 1.2403274 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 1.2403274 0.3299216), wk = 0.0185185 k( 27) = ( 0.3333333 -0.4220594 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4220594 0.3299216), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0895821 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0895821 0.3299216), wk = 0.0185185 k( 31) = ( 0.3333333 0.2428953 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 0.2428953 0.3299216), wk = 0.0185185 k( 33) = ( -0.5000000 -0.8630590 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.8630590 0.3299216), wk = 0.0185185 k( 35) = ( -0.5000000 -0.5305816 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 -0.5305816 0.3299216), wk = 0.0185185 k( 37) = ( -0.5000000 -0.1981042 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 -0.1981042 0.3299216), wk = 0.0185185 k( 39) = ( -0.5000000 -1.8604911 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -1.8604911 0.3299216), wk = 0.0185185 k( 41) = ( 0.0000000 -0.3324774 0.3299216), wk = 0.0185185 k( 42) = ( 0.0000000 -0.6649547 0.3299216), wk = 0.0185185 k( 43) = ( -0.1666667 -0.2876863 0.3299216), wk = 0.0185185 k( 44) = ( -0.1666667 -0.6201637 0.3299216), wk = 0.0185185 k( 45) = ( -0.1666667 -0.9526411 0.3299216), wk = 0.0185185 k( 46) = ( -0.1666667 0.7097458 0.3299216), wk = 0.0185185 k( 47) = ( -0.1666667 0.3772684 0.3299216), wk = 0.0185185 k( 48) = ( -0.1666667 0.0447910 0.3299216), wk = 0.0185185 k( 49) = ( -0.3333333 -0.5753726 0.3299216), wk = 0.0185185 k( 50) = ( -0.3333333 -0.9078500 0.3299216), wk = 0.0185185 k( 51) = ( -0.3333333 -1.2403274 0.3299216), wk = 0.0185185 k( 52) = ( -0.3333333 0.4220594 0.3299216), wk = 0.0185185 k( 53) = ( -0.3333333 0.0895821 0.3299216), wk = 0.0185185 k( 54) = ( -0.3333333 -0.2428953 0.3299216), wk = 0.0185185 k( 55) = ( 0.5000000 0.5305816 0.3299216), wk = 0.0185185 k( 56) = ( 0.5000000 0.1981042 0.3299216), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 27) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 41) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0185185 k( 42) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 45) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 46) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0185185 k( 47) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 48) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 49) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 50) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0185185 k( 53) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 55) = ( 0.5000000 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 141347 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 104907 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 396, 36) NL pseudopotentials 0.17 Mb ( 198, 56) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.01 Mb ( 1962) G-vector shells 0.01 Mb ( 999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 396, 144) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 56, 2, 36) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 27.99990, renormalised to 28.00000 negative rho (up, down): 9.626E-08 0.000E+00 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 5.1 negative rho (up, down): 4.692E-07 0.000E+00 total cpu time spent up to now is 30.7 secs total energy = -119.28663375 Ry Harris-Foulkes estimate = -119.32457907 Ry estimated scf accuracy < 0.07925882 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.2 negative rho (up, down): 9.421E-07 0.000E+00 total cpu time spent up to now is 41.0 secs total energy = -119.29362492 Ry Harris-Foulkes estimate = -119.29450398 Ry estimated scf accuracy < 0.00252239 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 6.4 negative rho (up, down): 1.037E-06 0.000E+00 total cpu time spent up to now is 56.9 secs total energy = -119.29404853 Ry Harris-Foulkes estimate = -119.29426360 Ry estimated scf accuracy < 0.00040994 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.3 negative rho (up, down): 1.105E-06 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -119.29414947 Ry Harris-Foulkes estimate = -119.29415355 Ry estimated scf accuracy < 0.00002045 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 2.0 negative rho (up, down): 1.123E-06 0.000E+00 total cpu time spent up to now is 79.5 secs total energy = -119.29415338 Ry Harris-Foulkes estimate = -119.29415321 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 negative rho (up, down): 1.125E-06 0.000E+00 total cpu time spent up to now is 91.6 secs total energy = -119.29415343 Ry Harris-Foulkes estimate = -119.29415343 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-11, avg # of iterations = 2.0 negative rho (up, down): 1.125E-06 0.000E+00 total cpu time spent up to now is 102.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13139 PWs) bands (ev): -19.1826 -19.1826 -18.8770 -18.8770 -16.2743 -16.2743 -15.6084 -15.6084 -8.2159 -8.2159 -7.2754 -7.2754 -6.0920 -6.0920 -5.7777 -5.7777 -5.4677 -5.4677 -5.3875 -5.3875 -4.3156 -4.3156 -3.9577 -3.9577 -3.5666 -3.5666 -3.1530 -3.1530 -1.2758 -1.2758 -0.5560 -0.5560 2.0686 2.0686 3.5258 3.5258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3299 ( 13163 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9978 -5.9978 -5.8056 -5.8056 -5.3868 -5.3868 -5.2642 -5.2642 -4.2948 -4.2948 -3.9631 -3.9631 -3.6289 -3.6289 -3.3179 -3.3179 -1.1800 -1.1800 -0.8269 -0.8269 2.3381 2.3381 2.9728 2.9728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3325-0.0000 ( 13143 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0450 -6.0450 -5.9218 -5.9218 -5.6163 -5.6163 -5.4775 -5.4775 -4.1213 -4.1213 -3.8755 -3.8755 -3.4812 -3.4812 -3.2164 -3.2164 -1.2374 -1.2374 -0.6003 -0.6003 2.3412 2.3412 3.8038 3.8039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3325 0.3299 ( 13140 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9795 -5.9795 -5.8841 -5.8841 -5.6118 -5.6118 -5.4472 -5.4472 -4.1097 -4.1097 -3.8357 -3.8357 -3.5536 -3.5536 -3.3528 -3.3528 -1.0667 -1.0667 -0.7406 -0.7406 2.5628 2.5628 3.1826 3.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6650-0.0000 ( 13097 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9673 -5.9673 -5.7053 -5.7053 -5.5263 -5.5263 -4.0075 -4.0075 -3.8090 -3.8090 -3.5955 -3.5955 -3.3885 -3.3885 -0.8702 -0.8702 -0.5427 -0.5427 3.0609 3.0609 4.1173 4.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6650 0.3299 ( 13121 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0277 -6.0277 -5.7098 -5.7098 -5.6058 -5.6058 -3.8648 -3.8648 -3.7321 -3.7321 -3.4679 -3.4679 -3.2800 -3.2800 -0.9200 -0.9200 -0.6701 -0.6701 3.2487 3.2487 3.8274 3.8274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9974 0.0000 ( 13104 PWs) bands (ev): -18.9546 -18.9546 -18.9541 -18.9541 -16.0102 -16.0102 -16.0098 -16.0098 -8.0886 -8.0886 -8.0884 -8.0884 -5.9954 -5.9954 -5.9951 -5.9951 -5.6053 -5.6053 -5.6049 -5.6049 -3.9538 -3.9538 -3.9535 -3.9535 -3.5741 -3.5741 -3.5738 -3.5738 -0.5307 -0.5307 -0.5304 -0.5304 3.9417 3.9417 3.9418 3.9418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9974 0.3299 ( 13080 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1152 4.1152 4.1165 4.1165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2877-0.0000 ( 13143 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0450 -6.0450 -5.9218 -5.9218 -5.6163 -5.6163 -5.4775 -5.4775 -4.1213 -4.1213 -3.8755 -3.8755 -3.4812 -3.4812 -3.2164 -3.2164 -1.2374 -1.2374 -0.6003 -0.6003 2.3412 2.3412 3.8039 3.8039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2877 0.3299 ( 13140 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9795 -5.9795 -5.8841 -5.8841 -5.6118 -5.6118 -5.4472 -5.4472 -4.1097 -4.1097 -3.8357 -3.8357 -3.5536 -3.5536 -3.3528 -3.3528 -1.0667 -1.0667 -0.7406 -0.7406 2.5628 2.5628 3.1826 3.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6202-0.0000 ( 13089 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9672 -5.9672 -5.7051 -5.7051 -5.5262 -5.5262 -4.0075 -4.0075 -3.8089 -3.8089 -3.5954 -3.5954 -3.3885 -3.3885 -0.8703 -0.8703 -0.5427 -0.5427 2.9843 2.9843 4.1738 4.1739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6202 0.3299 ( 13134 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0277 -6.0277 -5.7096 -5.7096 -5.6057 -5.6057 -3.8648 -3.8648 -3.7321 -3.7321 -3.4679 -3.4679 -3.2800 -3.2800 -0.9200 -0.9200 -0.6701 -0.6701 3.1730 3.1730 3.7660 3.7660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.9526-0.0000 ( 13112 PWs) bands (ev): -18.9546 -18.9546 -18.9541 -18.9541 -16.0102 -16.0102 -16.0098 -16.0098 -8.0886 -8.0886 -8.0884 -8.0884 -5.9954 -5.9954 -5.9951 -5.9951 -5.6054 -5.6054 -5.6049 -5.6049 -3.9538 -3.9538 -3.9535 -3.9535 -3.5743 -3.5743 -3.5737 -3.5737 -0.5307 -0.5307 -0.5304 -0.5304 3.9310 3.9310 3.9829 3.9830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.9526 0.3299 ( 13082 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1296 4.1296 4.1610 4.1610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7097 0.0000 ( 13121 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9676 -5.9676 -5.7056 -5.7056 -5.5264 -5.5264 -4.0077 -4.0077 -3.8092 -3.8092 -3.5957 -3.5957 -3.3883 -3.3883 -0.8699 -0.8699 -0.5428 -0.5428 3.2724 3.2724 3.9638 3.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7097 0.3299 ( 13112 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0281 -6.0281 -5.7101 -5.7101 -5.6061 -5.6061 -3.8652 -3.8652 -3.7321 -3.7321 -3.4682 -3.4682 -3.2797 -3.2797 -0.9200 -0.9200 -0.6699 -0.6699 3.4607 3.4607 3.9917 3.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3773 0.0000 ( 13123 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0457 -6.0457 -5.9219 -5.9219 -5.6164 -5.6164 -5.4777 -5.4777 -4.1215 -4.1215 -3.8759 -3.8759 -3.4812 -3.4812 -3.2163 -3.2163 -1.2371 -1.2371 -0.6003 -0.6003 2.5185 2.5185 3.8704 3.8704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3773 0.3299 ( 13127 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9798 -5.9798 -5.8845 -5.8845 -5.6118 -5.6118 -5.4476 -5.4476 -4.1099 -4.1099 -3.8358 -3.8358 -3.5539 -3.5539 -3.3528 -3.3528 -1.0663 -1.0663 -0.7404 -0.7404 2.7366 2.7366 3.3436 3.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0448-0.0000 ( 13165 PWs) bands (ev): -19.1826 -19.1826 -18.8770 -18.8770 -16.2743 -16.2743 -15.6084 -15.6084 -8.2159 -8.2159 -7.2754 -7.2754 -6.0925 -6.0925 -5.7777 -5.7777 -5.4677 -5.4677 -5.3876 -5.3876 -4.3156 -4.3156 -3.9581 -3.9581 -3.5667 -3.5667 -3.1530 -3.1530 -1.2757 -1.2757 -0.5560 -0.5560 2.1600 2.1600 3.5829 3.5830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0448 0.3299 ( 13150 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9982 -5.9982 -5.8059 -5.8059 -5.3869 -5.3869 -5.2642 -5.2642 -4.2948 -4.2948 -3.9631 -3.9631 -3.6291 -3.6291 -3.3180 -3.3180 -1.1798 -1.1798 -0.8266 -0.8266 2.4283 2.4283 3.0573 3.0573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5754-0.0000 ( 13097 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9673 -5.9673 -5.7053 -5.7053 -5.5263 -5.5263 -4.0075 -4.0075 -3.8090 -3.8090 -3.5955 -3.5955 -3.3885 -3.3885 -0.8702 -0.8702 -0.5427 -0.5427 3.0609 3.0609 4.1173 4.1174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5754 0.3299 ( 13121 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0277 -6.0277 -5.7098 -5.7098 -5.6058 -5.6058 -3.8648 -3.8648 -3.7321 -3.7321 -3.4679 -3.4679 -3.2800 -3.2800 -0.9200 -0.9200 -0.6701 -0.6701 3.2487 3.2487 3.8274 3.8274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9079-0.0000 ( 13112 PWs) bands (ev): -18.9546 -18.9546 -18.9541 -18.9541 -16.0102 -16.0102 -16.0098 -16.0098 -8.0886 -8.0886 -8.0884 -8.0884 -5.9954 -5.9954 -5.9951 -5.9951 -5.6054 -5.6054 -5.6049 -5.6049 -3.9538 -3.9538 -3.9535 -3.9535 -3.5743 -3.5743 -3.5737 -3.5737 -0.5307 -0.5307 -0.5304 -0.5304 3.9310 3.9310 3.9829 3.9830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9079 0.3299 ( 13082 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1296 4.1296 4.1610 4.1610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.2403-0.0000 ( 13132 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9677 -5.9677 -5.7058 -5.7058 -5.5264 -5.5264 -4.0078 -4.0078 -3.8093 -3.8093 -3.5958 -3.5958 -3.3883 -3.3883 -0.8697 -0.8697 -0.5428 -0.5428 3.4738 3.4738 3.7901 3.7902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.2403 0.3299 ( 13098 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0282 -6.0282 -5.7103 -5.7103 -5.6063 -5.6063 -3.8652 -3.8652 -3.7322 -3.7322 -3.4682 -3.4682 -3.2798 -3.2798 -0.9199 -0.9199 -0.6698 -0.6698 3.6797 3.6797 3.9363 3.9364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4221 0.0000 ( 13118 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0463 -6.0463 -5.9219 -5.9219 -5.6165 -5.6165 -5.4779 -5.4779 -4.1216 -4.1216 -3.8763 -3.8763 -3.4813 -3.4813 -3.2163 -3.2163 -1.2367 -1.2367 -0.6003 -0.6003 2.8601 2.8601 3.3357 3.3357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4221 0.3299 ( 13132 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9803 -5.9803 -5.8847 -5.8847 -5.6121 -5.6121 -5.4477 -5.4477 -4.1099 -4.1099 -3.8360 -3.8360 -3.5541 -3.5541 -3.3530 -3.3530 -1.0659 -1.0659 -0.7401 -0.7401 3.0710 3.0710 3.5337 3.5337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0896 0.0000 ( 13124 PWs) bands (ev): -19.1826 -19.1826 -18.8770 -18.8770 -16.2743 -16.2743 -15.6084 -15.6084 -8.2158 -8.2158 -7.2754 -7.2754 -6.0934 -6.0934 -5.7779 -5.7779 -5.4679 -5.4679 -5.3878 -5.3878 -4.3157 -4.3157 -3.9587 -3.9587 -3.5668 -3.5668 -3.1530 -3.1530 -1.2755 -1.2755 -0.5560 -0.5560 2.4276 2.4277 3.4277 3.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0896 0.3299 ( 13125 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9990 -5.9990 -5.8064 -5.8064 -5.3870 -5.3870 -5.2643 -5.2643 -4.2948 -4.2948 -3.9632 -3.9632 -3.6296 -3.6296 -3.3182 -3.3182 -1.1793 -1.1793 -0.8260 -0.8260 2.6933 2.6934 3.3038 3.3038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2429-0.0000 ( 13123 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0457 -6.0457 -5.9219 -5.9219 -5.6164 -5.6164 -5.4777 -5.4777 -4.1215 -4.1215 -3.8759 -3.8759 -3.4812 -3.4812 -3.2163 -3.2163 -1.2371 -1.2371 -0.6003 -0.6003 2.5185 2.5185 3.8704 3.8704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2429 0.3299 ( 13127 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9800 -5.9800 -5.8843 -5.8843 -5.6121 -5.6121 -5.4473 -5.4473 -4.1097 -4.1097 -3.8359 -3.8359 -3.5539 -3.5539 -3.3529 -3.3529 -1.0663 -1.0663 -0.7403 -0.7403 2.7366 2.7366 3.3437 3.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8631 0.0000 ( 13104 PWs) bands (ev): -18.9546 -18.9546 -18.9541 -18.9541 -16.0102 -16.0102 -16.0098 -16.0098 -8.0886 -8.0886 -8.0884 -8.0884 -5.9954 -5.9954 -5.9951 -5.9951 -5.6053 -5.6053 -5.6049 -5.6049 -3.9538 -3.9538 -3.9535 -3.9535 -3.5741 -3.5741 -3.5738 -3.5738 -0.5307 -0.5307 -0.5304 -0.5304 3.9417 3.9418 3.9419 3.9420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8631 0.3299 ( 13080 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1152 4.1152 4.1165 4.1166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5306 0.0000 ( 13121 PWs) bands (ev): -19.0521 -19.0521 -18.8952 -18.8952 -16.1539 -16.1539 -15.8311 -15.8311 -8.2249 -8.2249 -7.7590 -7.7590 -6.0484 -6.0484 -5.9676 -5.9676 -5.7056 -5.7056 -5.5264 -5.5264 -4.0077 -4.0077 -3.8092 -3.8092 -3.5957 -3.5957 -3.3883 -3.3883 -0.8699 -0.8699 -0.5428 -0.5428 3.2724 3.2724 3.9638 3.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5306 0.3299 ( 13112 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0281 -6.0281 -5.7101 -5.7101 -5.6061 -5.6061 -3.8652 -3.8652 -3.7321 -3.7321 -3.4682 -3.4682 -3.2797 -3.2797 -0.9200 -0.9200 -0.6699 -0.6699 3.4607 3.4607 3.9917 3.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1981 0.0000 ( 13118 PWs) bands (ev): -19.1448 -19.1448 -18.8778 -18.8778 -16.2437 -16.2437 -15.6727 -15.6727 -8.2278 -8.2278 -7.4058 -7.4058 -6.0463 -6.0463 -5.9219 -5.9219 -5.6165 -5.6165 -5.4779 -5.4779 -4.1216 -4.1216 -3.8763 -3.8763 -3.4813 -3.4813 -3.2163 -3.2163 -1.2367 -1.2367 -0.6003 -0.6003 2.8601 2.8601 3.3357 3.3357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1981 0.3299 ( 13132 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9803 -5.9803 -5.8847 -5.8847 -5.6121 -5.6121 -5.4477 -5.4477 -4.1099 -4.1099 -3.8360 -3.8360 -3.5541 -3.5541 -3.3530 -3.3530 -1.0659 -1.0659 -0.7401 -0.7401 3.0710 3.0710 3.5337 3.5339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.8605 0.0000 ( 13114 PWs) bands (ev): -19.1826 -19.1826 -18.8770 -18.8770 -16.2743 -16.2743 -15.6084 -15.6084 -8.2158 -8.2158 -7.2754 -7.2754 -6.0938 -6.0938 -5.7780 -5.7780 -5.4679 -5.4679 -5.3879 -5.3879 -4.3157 -4.3157 -3.9590 -3.9590 -3.5669 -3.5669 -3.1530 -3.1530 -1.2754 -1.2754 -0.5561 -0.5561 2.7894 2.7894 2.9391 2.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.8605 0.3299 ( 13148 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9995 -5.9995 -5.8066 -5.8066 -5.3871 -5.3871 -5.2643 -5.2643 -4.2948 -4.2948 -3.9633 -3.9633 -3.6298 -3.6298 -3.3183 -3.3183 -1.1790 -1.1790 -0.8256 -0.8256 3.0896 3.0896 3.1453 3.1453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3325 0.3299 ( 13140 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9793 -5.9793 -5.8842 -5.8842 -5.6116 -5.6116 -5.4475 -5.4475 -4.1099 -4.1099 -3.8356 -3.8356 -3.5536 -3.5536 -3.3527 -3.3527 -1.0666 -1.0666 -0.7406 -0.7406 2.5628 2.5628 3.1826 3.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6650 0.3299 ( 13121 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0280 -6.0280 -5.7097 -5.7097 -5.6059 -5.6059 -3.8651 -3.8651 -3.7319 -3.7319 -3.4681 -3.4681 -3.2797 -3.2797 -0.9202 -0.9202 -0.6699 -0.6699 3.2487 3.2487 3.8274 3.8274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2877 0.3299 ( 13140 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9793 -5.9793 -5.8842 -5.8842 -5.6116 -5.6116 -5.4475 -5.4475 -4.1099 -4.1099 -3.8356 -3.8356 -3.5536 -3.5536 -3.3527 -3.3527 -1.0666 -1.0666 -0.7406 -0.7406 2.5628 2.5628 3.1826 3.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.6202 0.3299 ( 13134 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0280 -6.0280 -5.7095 -5.7095 -5.6058 -5.6058 -3.8650 -3.8650 -3.7318 -3.7318 -3.4681 -3.4681 -3.2797 -3.2797 -0.9203 -0.9203 -0.6700 -0.6700 3.1730 3.1730 3.7660 3.7660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.9526 0.3299 ( 13082 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1295 4.1295 4.1611 4.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.7097 0.3299 ( 13112 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0278 -6.0278 -5.7102 -5.7102 -5.6060 -5.6060 -3.8649 -3.8649 -3.7323 -3.7323 -3.4680 -3.4680 -3.2801 -3.2801 -0.9198 -0.9198 -0.6700 -0.6700 3.4607 3.4607 3.9917 3.9919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3773 0.3299 ( 13127 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9800 -5.9800 -5.8843 -5.8843 -5.6121 -5.6121 -5.4473 -5.4473 -4.1097 -4.1097 -3.8359 -3.8359 -3.5539 -3.5539 -3.3529 -3.3529 -1.0663 -1.0663 -0.7403 -0.7403 2.7366 2.7366 3.3437 3.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0448 0.3299 ( 13150 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9982 -5.9982 -5.8059 -5.8059 -5.3869 -5.3869 -5.2642 -5.2642 -4.2948 -4.2948 -3.9631 -3.9631 -3.6291 -3.6291 -3.3180 -3.3180 -1.1798 -1.1798 -0.8266 -0.8266 2.4283 2.4283 3.0573 3.0573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5754 0.3299 ( 13121 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0685 -8.0685 -7.8012 -7.8012 -6.2854 -6.2854 -6.0280 -6.0280 -5.7097 -5.7097 -5.6059 -5.6059 -3.8651 -3.8651 -3.7319 -3.7319 -3.4681 -3.4681 -3.2797 -3.2797 -0.9202 -0.9202 -0.6699 -0.6699 3.2487 3.2487 3.8274 3.8274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.9079 0.3299 ( 13082 PWs) bands (ev): -18.9545 -18.9545 -18.9539 -18.9539 -16.0114 -16.0114 -16.0110 -16.0110 -7.9732 -7.9732 -7.9728 -7.9728 -6.3252 -6.3252 -6.3249 -6.3249 -5.6370 -5.6370 -5.6366 -5.6366 -3.7404 -3.7404 -3.7400 -3.7400 -3.3308 -3.3308 -3.3305 -3.3305 -0.7758 -0.7758 -0.7755 -0.7755 4.1295 4.1296 4.1611 4.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.2403 0.3299 ( 13098 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0279 -6.0279 -5.7104 -5.7104 -5.6062 -5.6062 -3.8650 -3.8650 -3.7324 -3.7324 -3.4680 -3.4680 -3.2801 -3.2801 -0.9197 -0.9197 -0.6700 -0.6700 3.6797 3.6798 3.9364 3.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.4221 0.3299 ( 13132 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9805 -5.9805 -5.8846 -5.8846 -5.6124 -5.6124 -5.4474 -5.4474 -4.1098 -4.1098 -3.8361 -3.8361 -3.5541 -3.5541 -3.3530 -3.3530 -1.0659 -1.0659 -0.7401 -0.7401 3.0710 3.0710 3.5337 3.5339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0896 0.3299 ( 13125 PWs) bands (ev): -19.1153 -19.1153 -18.9639 -18.9639 -16.1028 -16.1028 -15.7716 -15.7716 -8.0215 -8.0215 -7.5713 -7.5713 -5.9990 -5.9990 -5.8064 -5.8064 -5.3870 -5.3870 -5.2643 -5.2643 -4.2948 -4.2948 -3.9632 -3.9632 -3.6296 -3.6296 -3.3182 -3.3182 -1.1793 -1.1793 -0.8260 -0.8260 2.6934 2.6934 3.3038 3.3039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2429 0.3299 ( 13127 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6459 -7.6459 -5.9798 -5.9798 -5.8845 -5.8845 -5.6118 -5.6118 -5.4476 -5.4476 -4.1099 -4.1099 -3.8358 -3.8358 -3.5539 -3.5539 -3.3528 -3.3528 -1.0663 -1.0663 -0.7404 -0.7404 2.7366 2.7366 3.3436 3.3436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5306 0.3299 ( 13112 PWs) bands (ev): -19.0153 -19.0153 -18.9370 -18.9370 -16.0724 -16.0724 -15.9113 -15.9113 -8.0686 -8.0686 -7.8011 -7.8011 -6.2857 -6.2857 -6.0278 -6.0278 -5.7102 -5.7102 -5.6060 -5.6060 -3.8649 -3.8649 -3.7323 -3.7323 -3.4680 -3.4680 -3.2801 -3.2801 -0.9198 -0.9198 -0.6700 -0.6700 3.4607 3.4607 3.9918 3.9919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1981 0.3299 ( 13132 PWs) bands (ev): -19.0851 -19.0851 -18.9525 -18.9525 -16.0970 -16.0970 -15.8127 -15.8127 -8.0509 -8.0509 -7.6458 -7.6458 -5.9805 -5.9805 -5.8846 -5.8846 -5.6124 -5.6124 -5.4474 -5.4474 -4.1098 -4.1098 -3.8361 -3.8361 -3.5541 -3.5541 -3.3530 -3.3530 -1.0659 -1.0659 -0.7401 -0.7401 3.0710 3.0710 3.5337 3.5341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.6516 ev ! total energy = -119.29415343 Ry Harris-Foulkes estimate = -119.29415344 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.34047069 Ry hartree contribution = 62.59675239 Ry xc contribution = -34.54914263 Ry ewald contribution = -33.00129250 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Br.save init_run : 3.44s CPU 3.58s WALL ( 1 calls) electrons : 97.50s CPU 98.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 84.10s CPU 85.13s WALL ( 8 calls) sum_band : 13.17s CPU 13.26s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.07s CPU 0.07s WALL ( 8 calls) newd : 0.04s CPU 0.05s WALL ( 8 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 952 calls) cegterg : 83.33s CPU 84.14s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.13s WALL ( 448 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 67.72s CPU 68.40s WALL ( 2102 calls) s_psi : 0.41s CPU 0.38s WALL ( 2102 calls) g_psi : 0.05s CPU 0.06s WALL ( 1598 calls) cdiaghg : 13.66s CPU 13.75s WALL ( 1990 calls) cegterg:over : 1.58s CPU 1.59s WALL ( 1598 calls) cegterg:upda : 1.42s CPU 1.41s WALL ( 1598 calls) cegterg:last : 0.41s CPU 0.42s WALL ( 448 calls) cdiaghg:chol : 0.64s CPU 0.61s WALL ( 1990 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 1990 calls) cdiaghg:para : 0.89s CPU 0.90s WALL ( 3980 calls) Called by h_psi: h_psi:vloc : 66.45s CPU 67.07s WALL ( 2102 calls) h_psi:vnl : 1.19s CPU 1.25s WALL ( 2102 calls) add_vuspsi : 0.38s CPU 0.45s WALL ( 2102 calls) General routines calbec : 1.00s CPU 0.98s WALL ( 2550 calls) fft : 0.19s CPU 0.21s WALL ( 242 calls) ffts : 0.06s CPU 0.04s WALL ( 64 calls) fftw : 75.18s CPU 76.05s WALL ( 209872 calls) interpolate : 0.09s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 32.10s CPU 32.61s WALL ( 210178 calls) PWSCF : 1m47.14s CPU 1m52.92s WALL This run was terminated on: 4:26:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=