Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:11 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 61 37 11 2691 1280 203 Max 62 38 13 2700 1300 205 Sum 2223 1359 405 97011 46429 7339 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 970.7742 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 7.785671 celldm(2)= 1.407767 celldm(3)= 1.461165 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 1.407767 0.000000 ) a(3) = ( 0.000000 0.000000 1.461165 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.710345 -0.000000 ) b(3) = ( 0.000000 0.000000 0.684385 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7305825 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7305825 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1710963), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3421927), wk = 0.0104167 k( 4) = ( 0.0000000 0.1775862 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1775862 0.1710963), wk = 0.0416667 k( 6) = ( 0.0000000 0.1775862 -0.3421927), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3551724 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3551724 0.1710963), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3551724 -0.3421927), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1710963), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3421927), wk = 0.0208333 k( 13) = ( 0.1666667 0.1775862 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.1775862 0.1710963), wk = 0.0416667 k( 15) = ( 0.1666667 0.1775862 -0.3421927), wk = 0.0208333 k( 16) = ( 0.1666667 -0.3551724 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3551724 0.1710963), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3551724 -0.3421927), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1710963), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3421927), wk = 0.0208333 k( 22) = ( 0.3333333 0.1775862 -0.0000000), wk = 0.0208333 k( 23) = ( 0.3333333 0.1775862 0.1710963), wk = 0.0416667 k( 24) = ( 0.3333333 0.1775862 -0.3421927), wk = 0.0208333 k( 25) = ( 0.3333333 -0.3551724 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3551724 0.1710963), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3551724 -0.3421927), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1710963), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3421927), wk = 0.0104167 k( 31) = ( -0.5000000 0.1775862 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1775862 0.1710963), wk = 0.0416667 k( 33) = ( -0.5000000 0.1775862 -0.3421927), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3551724 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3551724 0.1710963), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3551724 -0.3421927), wk = 0.0104167 k( 37) = ( -0.1666667 0.1775862 -0.0000000), wk = 0.0208333 k( 38) = ( -0.1666667 0.1775862 -0.1710963), wk = 0.0416667 k( 39) = ( -0.1666667 0.1775862 0.3421927), wk = 0.0208333 k( 40) = ( -0.3333333 0.1775862 0.0000000), wk = 0.0208333 k( 41) = ( -0.3333333 0.1775862 -0.1710963), wk = 0.0416667 k( 42) = ( -0.3333333 0.1775862 0.3421927), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0208333 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( -0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 38) = ( -0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 39) = ( -0.1666667 0.2500000 0.5000000), wk = 0.0208333 k( 40) = ( -0.3333333 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 42) = ( -0.3333333 0.2500000 0.5000000), wk = 0.0208333 Dense grid: 97011 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 46429 G-vectors FFT dimensions: ( 36, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 356, 40) NL pseudopotentials 0.23 Mb ( 178, 84) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 356, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.99985, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs total energy = -124.63217316 Ry Harris-Foulkes estimate = -125.55965624 Ry estimated scf accuracy < 1.20077774 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.8 secs total energy = -124.73523510 Ry Harris-Foulkes estimate = -125.74434062 Ry estimated scf accuracy < 2.30569808 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.5 secs total energy = -125.17251042 Ry Harris-Foulkes estimate = -125.23594577 Ry estimated scf accuracy < 0.15229351 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.2 total cpu time spent up to now is 17.6 secs total energy = -125.20167429 Ry Harris-Foulkes estimate = -125.20558481 Ry estimated scf accuracy < 0.00923576 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 2.7 total cpu time spent up to now is 21.1 secs total energy = -125.20330851 Ry Harris-Foulkes estimate = -125.20333277 Ry estimated scf accuracy < 0.00012355 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 5.5 total cpu time spent up to now is 26.2 secs total energy = -125.20335962 Ry Harris-Foulkes estimate = -125.20336458 Ry estimated scf accuracy < 0.00001226 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 29.3 secs total energy = -125.20336112 Ry Harris-Foulkes estimate = -125.20336126 Ry estimated scf accuracy < 0.00000083 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.0 secs total energy = -125.20336133 Ry Harris-Foulkes estimate = -125.20336136 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5793 PWs) bands (ev): -17.1197 -17.1197 -16.9460 -16.9460 -15.3748 -15.3748 -15.3629 -15.3629 -7.5155 -7.5155 -7.2862 -7.2862 -4.2264 -4.2264 -3.5414 -3.5414 -3.1351 -3.1351 -2.9562 -2.9562 -2.6209 -2.6209 -2.6084 -2.6084 -1.2740 -1.2740 -1.1121 -1.1121 -0.7947 -0.7947 -0.7257 -0.7257 4.3107 4.3107 4.6915 4.6915 5.2422 5.2422 5.3947 5.3947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1711 ( 5798 PWs) bands (ev): -17.0947 -17.0947 -16.9718 -16.9718 -15.3730 -15.3730 -15.3647 -15.3647 -7.4887 -7.4887 -7.3275 -7.3275 -4.0791 -4.0791 -3.4813 -3.4813 -3.2632 -3.2632 -3.1454 -3.1454 -2.6112 -2.6112 -2.5732 -2.5732 -1.2197 -1.2197 -1.1046 -1.1046 -0.7805 -0.7805 -0.7303 -0.7303 4.4991 4.4991 4.6875 4.6875 5.1364 5.1364 5.1607 5.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3422 ( 5810 PWs) bands (ev): -17.0336 -17.0336 -17.0336 -17.0336 -15.3688 -15.3688 -15.3688 -15.3688 -7.4153 -7.4153 -7.4153 -7.4153 -3.6961 -3.6961 -3.6961 -3.6961 -3.3294 -3.3294 -3.3294 -3.3294 -2.5829 -2.5829 -2.5829 -2.5829 -1.1314 -1.1314 -1.1314 -1.1314 -0.7503 -0.7503 -0.7503 -0.7503 4.7103 4.7103 4.7103 4.7103 4.9757 4.9757 4.9757 4.9757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.0000 ( 5799 PWs) bands (ev): -17.0817 -17.0817 -16.9206 -16.9206 -15.4909 -15.4909 -15.3703 -15.3703 -7.2786 -7.2786 -7.0540 -7.0540 -4.1020 -4.1020 -3.4659 -3.4659 -3.1434 -3.1434 -3.0669 -3.0669 -3.0194 -3.0194 -2.9863 -2.9863 -1.7119 -1.7119 -1.0776 -1.0776 -0.9352 -0.9352 -0.6604 -0.6604 4.8282 4.8282 5.2082 5.2082 5.3839 5.3839 5.8375 5.8375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.1711 ( 5797 PWs) bands (ev): -17.0584 -17.0584 -16.9445 -16.9445 -15.4735 -15.4735 -15.3882 -15.3882 -7.2523 -7.2523 -7.0941 -7.0941 -3.9779 -3.9779 -3.4125 -3.4125 -3.3222 -3.3222 -3.1371 -3.1371 -3.0409 -3.0409 -2.9187 -2.9187 -1.5985 -1.5985 -1.0329 -1.0329 -1.0255 -1.0255 -0.7407 -0.7407 4.9683 4.9683 5.1435 5.1435 5.3452 5.3452 5.7940 5.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.3422 ( 5788 PWs) bands (ev): -17.0018 -17.0018 -17.0018 -17.0018 -15.4310 -15.4310 -15.4310 -15.4310 -7.1799 -7.1799 -7.1799 -7.1799 -3.6678 -3.6678 -3.6678 -3.6678 -3.2761 -3.2761 -3.2761 -3.2761 -2.9781 -2.9781 -2.9781 -2.9781 -1.2999 -1.2999 -1.2999 -1.2999 -0.8999 -0.8999 -0.8999 -0.8999 5.0411 5.0411 5.0411 5.0411 5.5757 5.5757 5.5757 5.5757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3552 0.0000 ( 5828 PWs) bands (ev): -17.0399 -17.0399 -16.8943 -16.8943 -15.5801 -15.5801 -15.4080 -15.4080 -6.9970 -6.9970 -6.7856 -6.7856 -3.9292 -3.9292 -3.5272 -3.5272 -3.4894 -3.4894 -3.3715 -3.3715 -3.1873 -3.1873 -3.0222 -3.0222 -1.9324 -1.9324 -1.2751 -1.2751 -0.9641 -0.9641 -0.6723 -0.6723 5.4097 5.4097 5.7396 5.7396 5.8956 5.8956 6.1632 6.1632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3552 0.1711 ( 5786 PWs) bands (ev): -17.0189 -17.0189 -16.9160 -16.9160 -15.5553 -15.5553 -15.4336 -15.4336 -6.9721 -6.9721 -6.8229 -6.8229 -3.8609 -3.8609 -3.6298 -3.6298 -3.4455 -3.4455 -3.3265 -3.3265 -3.1663 -3.1663 -3.0593 -3.0593 -1.8349 -1.8349 -1.2152 -1.2152 -1.0921 -1.0921 -0.8166 -0.8166 5.3750 5.3750 5.6977 5.6977 5.9733 5.9733 6.1765 6.1765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3552-0.3422 ( 5784 PWs) bands (ev): -16.9678 -16.9678 -16.9678 -16.9678 -15.4948 -15.4948 -15.4948 -15.4948 -6.9036 -6.9036 -6.9036 -6.9036 -3.7489 -3.7489 -3.7489 -3.7489 -3.2876 -3.2876 -3.2876 -3.2876 -3.2010 -3.2010 -3.2010 -3.2010 -1.4742 -1.4742 -1.4742 -1.4742 -1.0493 -1.0493 -1.0493 -1.0493 5.4668 5.4668 5.4668 5.4668 6.1984 6.1984 6.1984 6.1984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5805 PWs) bands (ev): -17.1010 -17.1010 -16.9503 -16.9503 -15.3638 -15.3638 -15.3531 -15.3531 -7.4870 -7.4870 -7.2853 -7.2853 -4.1413 -4.1413 -3.6557 -3.6557 -3.3216 -3.3216 -3.0411 -3.0411 -2.6108 -2.6108 -2.5801 -2.5801 -1.2525 -1.2525 -1.1220 -1.1220 -0.9291 -0.9291 -0.8573 -0.8573 4.4856 4.4856 4.7250 4.7250 5.2097 5.2097 5.3257 5.3257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1711 ( 5788 PWs) bands (ev): -17.0792 -17.0792 -16.9726 -16.9726 -15.3621 -15.3621 -15.3546 -15.3546 -7.4621 -7.4621 -7.3199 -7.3199 -4.0765 -4.0765 -3.5325 -3.5325 -3.5284 -3.5284 -3.0721 -3.0721 -2.6001 -2.6001 -2.5717 -2.5717 -1.2231 -1.2231 -1.1265 -1.1265 -0.9130 -0.9130 -0.8665 -0.8665 4.6104 4.6104 4.7386 4.7386 5.1400 5.1400 5.1651 5.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3422 ( 5782 PWs) bands (ev): -17.0262 -17.0262 -17.0261 -17.0261 -15.3584 -15.3584 -15.3582 -15.3582 -7.3973 -7.3973 -7.3946 -7.3946 -3.8618 -3.8618 -3.8528 -3.8528 -3.2778 -3.2778 -3.2643 -3.2643 -2.5782 -2.5782 -2.5770 -2.5770 -1.1660 -1.1660 -1.1581 -1.1581 -0.8880 -0.8880 -0.8857 -0.8857 4.7476 4.7476 4.7563 4.7563 5.0790 5.0790 5.0839 5.0839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1776-0.0000 ( 5798 PWs) bands (ev): -17.0641 -17.0641 -16.9244 -16.9244 -15.4722 -15.4722 -15.3673 -15.3673 -7.2507 -7.2507 -7.0534 -7.0534 -4.0230 -4.0230 -3.5793 -3.5793 -3.3137 -3.3137 -3.0871 -3.0871 -3.0366 -3.0366 -2.9728 -2.9728 -1.6599 -1.6599 -1.2173 -1.2173 -1.0549 -1.0549 -0.7786 -0.7786 4.9975 4.9975 5.2241 5.2241 5.3926 5.3926 5.6262 5.6262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1776 0.1711 ( 5796 PWs) bands (ev): -17.0439 -17.0439 -16.9451 -16.9451 -15.4569 -15.4569 -15.3828 -15.3828 -7.2263 -7.2263 -7.0871 -7.0871 -3.9691 -3.9691 -3.4997 -3.4997 -3.4758 -3.4758 -3.1200 -3.1200 -3.0240 -3.0240 -2.9411 -2.9411 -1.5982 -1.5982 -1.1827 -1.1827 -1.1246 -1.1246 -0.8024 -0.8024 5.0611 5.0611 5.1781 5.1781 5.4248 5.4248 5.6667 5.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1776-0.3422 ( 5782 PWs) bands (ev): -16.9947 -16.9947 -16.9947 -16.9947 -15.4200 -15.4200 -15.4198 -15.4198 -7.1627 -7.1627 -7.1599 -7.1599 -3.7864 -3.7864 -3.7768 -3.7768 -3.2898 -3.2898 -3.2610 -3.2610 -2.9753 -2.9753 -2.9575 -2.9575 -1.4245 -1.4245 -1.4122 -1.4122 -0.9364 -0.9364 -0.9320 -0.9320 5.1075 5.1075 5.1162 5.1162 5.5610 5.5610 5.5854 5.5854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3552 0.0000 ( 5802 PWs) bands (ev): -17.0238 -17.0238 -16.8974 -16.8974 -15.5575 -15.5575 -15.4079 -15.4079 -6.9702 -6.9702 -6.7850 -6.7850 -3.8612 -3.8612 -3.5470 -3.5470 -3.5361 -3.5361 -3.4173 -3.4173 -3.2386 -3.2386 -3.1090 -3.1090 -1.8892 -1.8892 -1.4231 -1.4231 -1.1397 -1.1397 -0.7966 -0.7966 5.4791 5.4791 5.7787 5.7787 5.8901 5.8901 6.1026 6.1027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3552 0.1711 ( 5786 PWs) bands (ev): -17.0055 -17.0055 -16.9162 -16.9162 -15.5358 -15.5358 -15.4300 -15.4300 -6.9471 -6.9471 -6.8163 -6.8163 -3.8376 -3.8376 -3.6300 -3.6300 -3.5168 -3.5168 -3.3265 -3.3265 -3.2905 -3.2905 -3.1010 -3.1010 -1.8295 -1.8295 -1.3285 -1.3285 -1.2996 -1.2996 -0.8259 -0.8259 5.4663 5.4663 5.7202 5.7202 5.9041 5.9041 6.1651 6.1653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3552-0.3422 ( 5796 PWs) bands (ev): -16.9611 -16.9611 -16.9610 -16.9610 -15.4832 -15.4832 -15.4830 -15.4830 -6.8873 -6.8873 -6.8843 -6.8843 -3.7562 -3.7562 -3.7500 -3.7500 -3.4497 -3.4497 -3.4164 -3.4164 -3.1752 -3.1752 -3.1473 -3.1473 -1.6390 -1.6390 -1.6271 -1.6271 -1.0298 -1.0298 -1.0232 -1.0232 5.5342 5.5342 5.5422 5.5422 6.0287 6.0287 6.0789 6.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5814 PWs) bands (ev): -17.0549 -17.0549 -16.9677 -16.9677 -15.3406 -15.3406 -15.3339 -15.3339 -7.4166 -7.4166 -7.2963 -7.2963 -3.9386 -3.9386 -3.8261 -3.8261 -3.6846 -3.6846 -3.2616 -3.2616 -2.5818 -2.5818 -2.5511 -2.5511 -1.3018 -1.3018 -1.2591 -1.2591 -1.0554 -1.0554 -0.9774 -0.9774 4.7282 4.7282 4.7637 4.7637 4.9157 4.9157 5.0456 5.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1711 ( 5793 PWs) bands (ev): -17.0421 -17.0421 -16.9804 -16.9804 -15.3394 -15.3394 -15.3347 -15.3347 -7.3990 -7.3990 -7.3138 -7.3138 -4.1336 -4.1336 -3.9064 -3.9064 -3.4987 -3.4987 -3.1361 -3.1361 -2.5754 -2.5754 -2.5613 -2.5613 -1.3242 -1.3242 -1.2832 -1.2832 -1.0386 -1.0386 -0.9957 -0.9957 4.7786 4.7786 4.8086 4.8086 4.9452 4.9452 5.0341 5.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3422 ( 5788 PWs) bands (ev): -17.0112 -17.0112 -17.0111 -17.0111 -15.3370 -15.3370 -15.3368 -15.3368 -7.3578 -7.3578 -7.3549 -7.3549 -4.1366 -4.1366 -4.1312 -4.1312 -3.1924 -3.1924 -3.1827 -3.1827 -2.5688 -2.5688 -2.5679 -2.5679 -1.3303 -1.3303 -1.3182 -1.3182 -1.0218 -1.0218 -1.0196 -1.0196 4.8152 4.8152 4.8233 4.8233 5.0562 5.0562 5.0602 5.0602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1776-0.0000 ( 5782 PWs) bands (ev): -17.0210 -17.0210 -16.9401 -16.9401 -15.4283 -15.4283 -15.3672 -15.3672 -7.1819 -7.1819 -7.0647 -7.0647 -3.8467 -3.8467 -3.7438 -3.7438 -3.6465 -3.6465 -3.2422 -3.2422 -3.0113 -3.0113 -2.9570 -2.9570 -1.5714 -1.5714 -1.3760 -1.3760 -1.3646 -1.3646 -0.9653 -0.9653 5.1670 5.1670 5.1804 5.1804 5.3706 5.3706 5.4346 5.4347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1776 0.1711 ( 5796 PWs) bands (ev): -17.0091 -17.0091 -16.9518 -16.9518 -15.4192 -15.4192 -15.3760 -15.3760 -7.1647 -7.1647 -7.0816 -7.0816 -4.0185 -4.0185 -3.8262 -3.8262 -3.4747 -3.4747 -3.1557 -3.1557 -2.9942 -2.9942 -2.9758 -2.9758 -1.6745 -1.6745 -1.5069 -1.5069 -1.1647 -1.1647 -0.9085 -0.9085 5.1766 5.1766 5.2228 5.2228 5.3266 5.3266 5.5126 5.5126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1776-0.3422 ( 5814 PWs) bands (ev): -16.9804 -16.9804 -16.9803 -16.9803 -15.3975 -15.3975 -15.3973 -15.3973 -7.1245 -7.1245 -7.1214 -7.1214 -4.0244 -4.0244 -4.0195 -4.0195 -3.2390 -3.2390 -3.2140 -3.2140 -2.9817 -2.9817 -2.9625 -2.9625 -1.6727 -1.6727 -1.6624 -1.6624 -0.9510 -0.9510 -0.9478 -0.9478 5.2177 5.2177 5.2412 5.2412 5.3748 5.3748 5.4087 5.4087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3552 0.0000 ( 5792 PWs) bands (ev): -16.9843 -16.9843 -16.9110 -16.9110 -15.5033 -15.5033 -15.4162 -15.4162 -6.9047 -6.9047 -6.7951 -6.7951 -3.7521 -3.7521 -3.6817 -3.6817 -3.6476 -3.6476 -3.4065 -3.4065 -3.3440 -3.3440 -3.2283 -3.2283 -1.7853 -1.7853 -1.6043 -1.6043 -1.5206 -1.5206 -1.0525 -1.0525 5.5422 5.5422 5.7373 5.7373 5.9064 5.9064 6.0455 6.0455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3552 0.1711 ( 5792 PWs) bands (ev): -16.9735 -16.9735 -16.9216 -16.9216 -15.4904 -15.4904 -15.4288 -15.4288 -6.8883 -6.8883 -6.8107 -6.8107 -3.8627 -3.8627 -3.7567 -3.7567 -3.5718 -3.5718 -3.4065 -3.4065 -3.3012 -3.3012 -3.2059 -3.2059 -1.9026 -1.9026 -1.7191 -1.7191 -1.3029 -1.3029 -0.9355 -0.9355 5.6195 5.6195 5.6994 5.6994 5.7992 5.7992 6.0351 6.0351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3552-0.3422 ( 5812 PWs) bands (ev): -16.9475 -16.9475 -16.9475 -16.9475 -15.4596 -15.4596 -15.4594 -15.4594 -6.8507 -6.8507 -6.8476 -6.8476 -3.8754 -3.8754 -3.8732 -3.8732 -3.5091 -3.5091 -3.4839 -3.4839 -3.2144 -3.2144 -3.1892 -3.1892 -1.9016 -1.9016 -1.8938 -1.8938 -0.9856 -0.9856 -0.9815 -0.9815 5.6643 5.6643 5.7016 5.7016 5.8121 5.8121 5.8797 5.8797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5794 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3415 -7.3415 -7.3415 -7.3415 -3.9149 -3.9149 -3.9148 -3.9148 -3.5700 -3.5700 -3.5700 -3.5700 -2.5530 -2.5530 -2.5530 -2.5530 -1.3793 -1.3793 -1.3793 -1.3793 -1.0117 -1.0117 -1.0117 -1.0117 4.6789 4.6789 4.6789 4.6789 4.9354 4.9354 4.9354 4.9354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1711 ( 5794 PWs) bands (ev): -17.0039 -17.0039 -17.0039 -17.0039 -15.3263 -15.3263 -15.3263 -15.3263 -7.3389 -7.3389 -7.3386 -7.3386 -4.1357 -4.1357 -4.1317 -4.1317 -3.3206 -3.3206 -3.3121 -3.3121 -2.5597 -2.5597 -2.5545 -2.5545 -1.4090 -1.4090 -1.4084 -1.4084 -1.0266 -1.0266 -1.0265 -1.0265 4.7761 4.7761 4.7949 4.7949 4.8872 4.8872 4.9134 4.9134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3422 ( 5832 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3260 -15.3260 -15.3260 -15.3260 -7.3360 -7.3360 -7.3360 -7.3360 -4.2618 -4.2618 -4.2618 -4.2618 -3.1501 -3.1501 -3.1501 -3.1501 -2.5644 -2.5644 -2.5644 -2.5644 -1.4372 -1.4372 -1.4372 -1.4372 -1.0417 -1.0417 -1.0417 -1.0417 4.8414 4.8414 4.8414 4.8414 4.9300 4.9300 4.9300 4.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1776 0.0000 ( 5788 PWs) bands (ev): -16.9737 -16.9737 -16.9737 -16.9737 -15.3866 -15.3866 -15.3866 -15.3866 -7.1088 -7.1088 -7.1088 -7.1088 -3.8520 -3.8520 -3.8520 -3.8520 -3.5040 -3.5040 -3.5040 -3.5040 -2.9712 -2.9712 -2.9712 -2.9712 -1.5721 -1.5721 -1.5721 -1.5721 -1.1924 -1.1924 -1.1923 -1.1923 5.0825 5.0825 5.0825 5.0825 5.4841 5.4841 5.4841 5.4841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1776 0.1711 ( 5802 PWs) bands (ev): -16.9734 -16.9734 -16.9734 -16.9734 -15.3863 -15.3863 -15.3863 -15.3863 -7.1061 -7.1061 -7.1059 -7.1059 -4.0311 -4.0311 -4.0275 -4.0275 -3.3248 -3.3248 -3.3080 -3.3080 -2.9819 -2.9819 -2.9670 -2.9670 -1.7058 -1.7058 -1.7026 -1.7026 -1.0485 -1.0485 -1.0439 -1.0439 5.1338 5.1338 5.1464 5.1464 5.3885 5.3885 5.4154 5.4154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1776-0.3422 ( 5808 PWs) bands (ev): -16.9732 -16.9732 -16.9732 -16.9732 -15.3860 -15.3860 -15.3860 -15.3860 -7.1032 -7.1032 -7.1032 -7.1032 -4.1410 -4.1410 -4.1410 -4.1410 -3.1840 -3.1840 -3.1840 -3.1840 -2.9923 -2.9923 -2.9922 -2.9922 -1.7849 -1.7849 -1.7849 -1.7849 -0.9472 -0.9472 -0.9472 -0.9472 5.2141 5.2141 5.2141 5.2141 5.3517 5.3517 5.3517 5.3517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3552 0.0000 ( 5780 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8358 -6.8358 -3.8128 -3.8128 -3.8128 -3.8128 -3.4381 -3.4381 -3.4381 -3.4381 -3.3639 -3.3639 -3.3639 -3.3639 -1.7685 -1.7685 -1.7685 -1.7685 -1.3727 -1.3727 -1.3727 -1.3727 5.5867 5.5867 5.5867 5.5867 6.0165 6.0165 6.0165 6.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3552 0.1711 ( 5792 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4478 -15.4478 -15.4478 -15.4478 -6.8331 -6.8331 -6.8329 -6.8329 -3.9012 -3.9012 -3.8999 -3.8999 -3.4801 -3.4801 -3.4521 -3.4521 -3.2955 -3.2955 -3.2657 -3.2657 -1.9343 -1.9343 -1.9317 -1.9317 -1.1305 -1.1305 -1.1242 -1.1242 5.6096 5.6096 5.6320 5.6320 5.9193 5.9193 5.9851 5.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3552-0.3422 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8302 -6.8302 -6.8302 -6.8302 -3.9754 -3.9754 -3.9754 -3.9754 -3.4481 -3.4481 -3.4481 -3.4481 -3.2664 -3.2664 -3.2664 -3.2664 -2.0066 -2.0066 -2.0066 -2.0066 -0.9624 -0.9624 -0.9624 -0.9624 5.6695 5.6695 5.6695 5.6695 5.8730 5.8730 5.8730 5.8730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1776-0.0000 ( 5798 PWs) bands (ev): -17.0641 -17.0641 -16.9244 -16.9244 -15.4722 -15.4722 -15.3673 -15.3673 -7.2507 -7.2507 -7.0534 -7.0534 -4.0230 -4.0230 -3.5793 -3.5793 -3.3137 -3.3137 -3.0871 -3.0871 -3.0366 -3.0366 -2.9728 -2.9728 -1.6599 -1.6599 -1.2173 -1.2173 -1.0549 -1.0549 -0.7786 -0.7786 4.9975 4.9975 5.2240 5.2240 5.3926 5.3926 5.6262 5.6262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1776-0.1711 ( 5796 PWs) bands (ev): -17.0439 -17.0439 -16.9451 -16.9451 -15.4569 -15.4569 -15.3828 -15.3828 -7.2263 -7.2263 -7.0871 -7.0871 -3.9691 -3.9691 -3.4997 -3.4997 -3.4758 -3.4758 -3.1201 -3.1201 -3.0240 -3.0240 -2.9411 -2.9411 -1.5982 -1.5982 -1.1827 -1.1827 -1.1247 -1.1247 -0.8024 -0.8024 5.0611 5.0611 5.1781 5.1781 5.4248 5.4248 5.6667 5.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1776 0.3422 ( 5782 PWs) bands (ev): -16.9947 -16.9947 -16.9947 -16.9947 -15.4200 -15.4200 -15.4198 -15.4198 -7.1627 -7.1627 -7.1599 -7.1599 -3.7863 -3.7863 -3.7768 -3.7768 -3.2898 -3.2898 -3.2610 -3.2610 -2.9753 -2.9753 -2.9575 -2.9575 -1.4245 -1.4245 -1.4122 -1.4122 -0.9364 -0.9364 -0.9320 -0.9320 5.1075 5.1075 5.1162 5.1162 5.5610 5.5610 5.5854 5.5854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1776 0.0000 ( 5782 PWs) bands (ev): -17.0210 -17.0210 -16.9401 -16.9401 -15.4283 -15.4283 -15.3672 -15.3672 -7.1819 -7.1819 -7.0647 -7.0647 -3.8467 -3.8467 -3.7438 -3.7438 -3.6465 -3.6465 -3.2422 -3.2422 -3.0113 -3.0113 -2.9570 -2.9570 -1.5714 -1.5714 -1.3761 -1.3761 -1.3646 -1.3646 -0.9653 -0.9653 5.1670 5.1670 5.1804 5.1804 5.3706 5.3706 5.4346 5.4347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1776-0.1711 ( 5796 PWs) bands (ev): -17.0091 -17.0091 -16.9518 -16.9518 -15.4192 -15.4192 -15.3760 -15.3760 -7.1647 -7.1647 -7.0816 -7.0816 -4.0185 -4.0185 -3.8262 -3.8262 -3.4747 -3.4747 -3.1557 -3.1557 -2.9942 -2.9942 -2.9758 -2.9758 -1.6745 -1.6745 -1.5069 -1.5069 -1.1647 -1.1647 -0.9085 -0.9085 5.1765 5.1765 5.2228 5.2228 5.3265 5.3265 5.5126 5.5126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1776 0.3422 ( 5814 PWs) bands (ev): -16.9804 -16.9804 -16.9803 -16.9803 -15.3975 -15.3975 -15.3973 -15.3973 -7.1245 -7.1245 -7.1214 -7.1214 -4.0244 -4.0244 -4.0195 -4.0195 -3.2390 -3.2390 -3.2141 -3.2141 -2.9817 -2.9817 -2.9625 -2.9625 -1.6727 -1.6727 -1.6624 -1.6624 -0.9510 -0.9510 -0.9478 -0.9478 5.2177 5.2177 5.2412 5.2412 5.3748 5.3748 5.4087 5.4087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.3825 ev ! total energy = -125.20336135 Ry Harris-Foulkes estimate = -125.20336135 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -52.56708468 Ry hartree contribution = 36.94518684 Ry xc contribution = -37.57041241 Ry ewald contribution = -72.01105109 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CBrN.save init_run : 1.43s CPU 1.62s WALL ( 1 calls) electrons : 31.59s CPU 33.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.26s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.45s CPU 28.75s WALL ( 9 calls) sum_band : 3.88s CPU 3.93s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.17s CPU 0.17s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 798 calls) cegterg : 26.72s CPU 27.08s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 378 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 18.49s CPU 18.86s WALL ( 1530 calls) s_psi : 0.43s CPU 0.46s WALL ( 1530 calls) g_psi : 0.06s CPU 0.05s WALL ( 1110 calls) cdiaghg : 5.90s CPU 5.94s WALL ( 1488 calls) cegterg:over : 0.86s CPU 0.85s WALL ( 1110 calls) cegterg:upda : 0.84s CPU 0.79s WALL ( 1110 calls) cegterg:last : 0.32s CPU 0.27s WALL ( 378 calls) cdiaghg:chol : 0.35s CPU 0.36s WALL ( 1488 calls) cdiaghg:inve : 0.15s CPU 0.16s WALL ( 1488 calls) cdiaghg:para : 0.38s CPU 0.36s WALL ( 2976 calls) Called by h_psi: h_psi:vloc : 17.10s CPU 17.38s WALL ( 1530 calls) h_psi:vnl : 1.31s CPU 1.41s WALL ( 1530 calls) add_vuspsi : 0.45s CPU 0.54s WALL ( 1530 calls) General routines calbec : 1.10s CPU 1.10s WALL ( 1908 calls) fft : 0.11s CPU 0.10s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 19.04s CPU 19.27s WALL ( 200120 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 7.35s CPU 7.54s WALL ( 200490 calls) PWSCF : 35.68s CPU 40.49s WALL This run was terminated on: 16:51:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=