Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:30 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 30 24 7 936 686 111 Max 31 25 8 941 702 116 Sum 1085 877 261 33779 25031 4083 bravais-lattice index = 14 lattice parameter (alat) = 7.4476 a.u. unit-cell volume = 524.6506 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.447599 celldm(2)= 1.000000 celldm(3)= 1.270052 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.270052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.787370 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1574739), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3149479), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1574739), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3149479), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1574739), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3149479), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1574739), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3149479), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1574739), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3149479), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1574739), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3149479), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1574739), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3149479), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1574739), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3149479), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1574739), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3149479), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1574739), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3149479), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 33779 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 25031 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 188, 44) NL pseudopotentials 0.14 Mb ( 94, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 938) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 188, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99949, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 3.5 total cpu time spent up to now is 7.8 secs total energy = -305.14737836 Ry Harris-Foulkes estimate = -305.18229538 Ry estimated scf accuracy < 0.04899059 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.5 secs total energy = -305.12642400 Ry Harris-Foulkes estimate = -305.21828415 Ry estimated scf accuracy < 0.26448362 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.7 secs total energy = -305.17290990 Ry Harris-Foulkes estimate = -305.17395750 Ry estimated scf accuracy < 0.00322029 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-06, avg # of iterations = 2.3 total cpu time spent up to now is 15.0 secs total energy = -305.17344448 Ry Harris-Foulkes estimate = -305.17359870 Ry estimated scf accuracy < 0.00035606 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-07, avg # of iterations = 2.3 total cpu time spent up to now is 17.0 secs total energy = -305.17351331 Ry Harris-Foulkes estimate = -305.17351427 Ry estimated scf accuracy < 0.00000453 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.6 total cpu time spent up to now is 19.3 secs total energy = -305.17351508 Ry Harris-Foulkes estimate = -305.17351498 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3121 PWs) bands (ev): -9.0736 -9.0736 -8.0391 -8.0391 1.2362 1.2362 2.8810 2.8810 3.1289 3.1289 3.2712 3.2712 3.5160 3.5160 3.5436 3.5436 4.9631 4.9631 5.9534 5.9534 5.9850 5.9850 6.3253 6.3253 6.3619 6.3619 6.4928 6.4928 6.5013 6.5013 6.7771 6.7771 7.5998 7.5998 7.7022 7.7022 8.4533 8.4533 11.1619 11.1619 11.3214 11.3214 13.4113 13.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1575 ( 3161 PWs) bands (ev): -8.9867 -8.9867 -8.1424 -8.1424 1.3444 1.3444 2.8138 2.8138 3.0495 3.0495 3.1008 3.1008 3.4566 3.4566 3.6354 3.6354 4.9648 4.9648 5.8893 5.8893 5.9823 5.9823 6.3343 6.3343 6.3837 6.3837 6.5205 6.5205 6.5898 6.5898 6.7928 6.7928 7.4562 7.4562 7.5396 7.5396 9.2005 9.2005 11.3111 11.3111 11.5207 11.5207 13.6389 13.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3149 ( 3142 PWs) bands (ev): -8.7629 -8.7629 -8.3925 -8.3925 1.6822 1.6822 2.3908 2.3908 2.7971 2.7971 2.9655 2.9655 3.5413 3.5413 3.7875 3.7875 4.9676 4.9676 5.8010 5.8010 6.0304 6.0304 6.3468 6.3468 6.4762 6.4762 6.6106 6.6106 6.6822 6.6822 6.8643 6.8643 7.2029 7.2029 7.2379 7.2379 10.6754 10.6754 11.7009 11.7009 11.7884 11.7884 12.6911 12.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3143 PWs) bands (ev): -8.9754 -8.9754 -8.0678 -8.0678 1.4312 1.4312 2.6042 2.6042 3.0046 3.0046 3.0897 3.0897 3.4021 3.4021 3.5405 3.5405 5.0559 5.0559 5.7970 5.7970 5.9985 5.9985 6.0544 6.0544 6.2508 6.2508 6.3641 6.3641 6.7091 6.7091 6.8863 6.8863 7.2226 7.2226 7.5590 7.5590 9.3546 9.3546 11.3233 11.3233 11.6226 11.6226 13.7525 13.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1575 ( 3142 PWs) bands (ev): -8.8967 -8.8967 -8.1548 -8.1548 1.4074 1.4074 2.5428 2.5428 2.8938 2.8938 3.0470 3.0470 3.4613 3.4613 3.5983 3.5983 5.0544 5.0544 5.7775 5.7775 5.9907 5.9907 6.1520 6.1520 6.2569 6.2569 6.3880 6.3880 6.7120 6.7120 6.8662 6.8662 7.2947 7.2947 7.4578 7.4578 9.6850 9.6850 11.5115 11.5115 11.8770 11.8770 13.5416 13.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3149 ( 3130 PWs) bands (ev): -8.6962 -8.6962 -8.3690 -8.3690 1.4681 1.4681 2.1269 2.1269 2.9062 2.9062 3.1095 3.1095 3.4846 3.4846 3.6909 3.6909 5.0510 5.0510 5.7664 5.7664 6.0148 6.0148 6.2180 6.2180 6.2923 6.2923 6.4258 6.4258 6.8023 6.8023 6.9451 6.9451 7.1630 7.1630 7.2309 7.2309 10.6436 10.6436 11.5815 11.5815 12.5672 12.5672 13.0596 13.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3135 PWs) bands (ev): -8.7202 -8.7202 -8.1820 -8.1820 1.9004 1.9004 2.1300 2.1300 2.3249 2.3249 3.1910 3.1910 3.2569 3.2569 3.4482 3.4482 5.3075 5.3075 5.6098 5.6098 5.8642 5.8642 5.9842 5.9842 6.0574 6.0574 6.1125 6.1125 6.7467 6.7467 6.8628 6.8628 6.9647 6.9647 7.3118 7.3118 10.6796 10.6796 11.6916 11.6916 12.0706 12.0706 13.8907 13.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1575 ( 3136 PWs) bands (ev): -8.6674 -8.6674 -8.2260 -8.2260 1.3976 1.3976 1.9617 1.9617 2.7457 2.7457 3.1580 3.1580 3.4006 3.4006 3.5734 3.5734 5.3016 5.3016 5.6356 5.6356 5.8854 5.8854 5.9840 5.9840 6.0593 6.0593 6.1209 6.1209 6.7986 6.7986 6.9092 6.9092 7.0936 7.0936 7.2957 7.2957 10.3321 10.3321 11.6342 11.6342 12.3818 12.3818 14.0473 14.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3149 ( 3132 PWs) bands (ev): -8.5381 -8.5381 -8.3411 -8.3411 1.0917 1.0917 1.5378 1.5378 3.0767 3.0767 3.3403 3.3403 3.4988 3.4988 3.6698 3.6698 5.2909 5.2909 5.6860 5.6860 5.9005 5.9005 5.9810 5.9810 6.0654 6.0654 6.1319 6.1319 6.9639 6.9639 7.0420 7.0420 7.1761 7.1761 7.2192 7.2192 10.2715 10.2715 10.9246 10.9246 13.4078 13.4078 13.7607 13.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3128 PWs) bands (ev): -8.4155 -8.4155 -8.4155 -8.4155 1.8924 1.8924 1.8924 1.8924 2.7284 2.7284 2.7284 2.7284 3.3276 3.3276 3.3276 3.3276 5.5855 5.5855 5.5855 5.5855 5.8036 5.8036 5.8036 5.8036 5.9268 5.9268 5.9268 5.9268 6.8238 6.8238 6.8238 6.8238 7.0301 7.0301 7.0301 7.0301 11.7460 11.7460 11.7460 11.7460 12.6324 12.6324 12.6324 12.6324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1575 ( 3138 PWs) bands (ev): -8.4064 -8.4064 -8.4064 -8.4064 1.4691 1.4691 1.4691 1.4691 3.1421 3.1421 3.1421 3.1421 3.3622 3.3622 3.3622 3.3622 5.5924 5.5924 5.5924 5.5924 5.8047 5.8047 5.8047 5.8047 5.9360 5.9360 5.9360 5.9360 6.9142 6.9142 6.9142 6.9142 7.0752 7.0752 7.0752 7.0752 11.0889 11.0889 11.0889 11.0889 13.1779 13.1779 13.1779 13.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3149 ( 3122 PWs) bands (ev): -8.3916 -8.3916 -8.3916 -8.3916 1.0679 1.0679 1.0679 1.0679 3.2797 3.2797 3.2797 3.2797 3.6630 3.6630 3.6630 3.6630 5.6014 5.6014 5.6014 5.6014 5.8127 5.8127 5.8127 5.8127 5.9417 5.9417 5.9417 5.9417 7.1021 7.1021 7.1021 7.1021 7.1543 7.1543 7.1543 7.1543 10.3220 10.3220 10.3220 10.3220 14.0817 14.0817 14.0817 14.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3134 PWs) bands (ev): -8.8831 -8.8831 -8.0865 -8.0865 1.6134 1.6134 2.3696 2.3696 2.6697 2.6697 3.0226 3.0226 3.4383 3.4383 3.5981 3.5981 5.1258 5.1258 5.6869 5.6869 5.8757 5.8757 5.9773 5.9773 6.1656 6.1656 6.2842 6.2842 6.7190 6.7190 6.9775 6.9775 7.0878 7.0878 7.3892 7.3892 9.8835 9.8835 11.6994 11.6994 11.7866 11.7866 13.6578 13.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1575 ( 3132 PWs) bands (ev): -8.8121 -8.8121 -8.1603 -8.1603 1.5174 1.5174 2.3632 2.3632 2.4840 2.4840 3.2705 3.2705 3.3906 3.3906 3.5655 3.5655 5.1199 5.1199 5.7092 5.7092 5.9370 5.9370 6.0244 6.0244 6.1656 6.1656 6.2898 6.2898 6.7172 6.7172 6.8957 6.8957 7.2231 7.2231 7.2760 7.2760 10.1962 10.1962 11.9243 11.9243 12.0576 12.0576 13.6523 13.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3149 ( 3133 PWs) bands (ev): -8.6330 -8.6330 -8.3442 -8.3442 1.4216 1.4216 2.0601 2.0601 2.6711 2.6711 3.1849 3.1849 3.3797 3.3797 3.6885 3.6885 5.1094 5.1094 5.7426 5.7426 5.9930 5.9930 6.1266 6.1266 6.1654 6.1654 6.3027 6.3027 6.7723 6.7723 6.8985 6.8985 6.9956 6.9956 7.3616 7.3616 10.8596 10.8596 12.2512 12.2512 12.7078 12.7078 12.8458 12.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3141 PWs) bands (ev): -8.6463 -8.6463 -8.1734 -8.1734 1.8048 1.8048 2.0216 2.0216 2.2153 2.2153 3.0770 3.0770 3.4161 3.4161 3.5705 3.5705 5.3298 5.3298 5.5256 5.5256 5.7563 5.7563 5.8182 5.8182 6.0524 6.0524 6.1520 6.1520 6.6450 6.6450 6.8762 6.8762 6.9593 6.9593 7.1078 7.1078 10.7788 10.7788 11.8802 11.8802 12.2787 12.2787 14.0267 14.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1575 ( 3137 PWs) bands (ev): -8.5991 -8.5991 -8.2113 -8.2113 1.5150 1.5150 1.8765 1.8765 2.3796 2.3796 3.2375 3.2375 3.3808 3.3808 3.6065 3.6065 5.3086 5.3086 5.5794 5.5794 5.7949 5.7949 5.8447 5.8447 6.0562 6.0562 6.1491 6.1491 6.6690 6.6690 6.7995 6.7995 7.0834 7.0834 7.1224 7.1224 10.7702 10.7702 11.8765 11.8765 12.4753 12.4753 13.7634 13.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3149 ( 3125 PWs) bands (ev): -8.4846 -8.4846 -8.3109 -8.3109 1.2172 1.2172 1.6589 1.6589 2.6768 2.6768 3.0607 3.0607 3.5666 3.5666 3.6287 3.6287 5.2849 5.2849 5.6636 5.6636 5.8320 5.8320 5.8899 5.8899 6.0652 6.0652 6.1486 6.1486 6.6701 6.6701 6.7784 6.7784 7.0625 7.0625 7.3159 7.3159 10.9020 10.9020 11.5165 11.5165 12.8052 12.8052 14.2121 14.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3148 PWs) bands (ev): -8.3721 -8.3721 -8.3714 -8.3714 1.6710 1.6710 1.6800 1.6800 2.7672 2.7672 2.8469 2.8469 3.3995 3.3995 3.4749 3.4749 5.4970 5.4970 5.5267 5.5267 5.6832 5.6832 5.7149 5.7149 5.9940 5.9940 6.0099 6.0099 6.7065 6.7065 6.7171 6.7171 6.9013 6.9013 6.9763 6.9763 11.5648 11.5648 11.5762 11.5762 13.0665 13.0665 13.0896 13.0896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1575 ( 3130 PWs) bands (ev): -8.3641 -8.3641 -8.3634 -8.3634 1.4797 1.4797 1.4841 1.4841 2.8495 2.8495 2.8761 2.8761 3.5125 3.5125 3.5441 3.5441 5.5067 5.5067 5.5155 5.5155 5.7100 5.7100 5.7559 5.7559 5.9997 5.9997 6.0153 6.0153 6.6545 6.6545 6.6727 6.6727 7.0438 7.0438 7.1065 7.1065 11.2372 11.2372 11.2790 11.2790 13.1604 13.1604 13.1729 13.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3149 ( 3128 PWs) bands (ev): -8.3512 -8.3512 -8.3504 -8.3504 1.2162 1.2162 1.2297 1.2297 2.9425 2.9425 2.9675 2.9675 3.6078 3.6078 3.6252 3.6252 5.5071 5.5071 5.5235 5.5235 5.7486 5.7486 5.8078 5.8078 6.0115 6.0115 6.0259 6.0259 6.6236 6.6236 6.6684 6.6684 7.1755 7.1755 7.2306 7.2306 10.9743 10.9743 11.0541 11.0541 13.3264 13.3264 13.3579 13.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3132 PWs) bands (ev): -8.4656 -8.4656 -8.1842 -8.1842 1.4056 1.4056 1.5175 1.5175 2.6082 2.6082 3.1275 3.1275 3.5302 3.5302 3.6836 3.6836 5.4250 5.4250 5.4507 5.4507 5.5164 5.5164 5.6280 5.6280 6.0377 6.0377 6.1635 6.1635 6.5744 6.5744 6.7758 6.7758 6.7964 6.7964 6.8822 6.8822 10.7597 10.7597 11.6487 11.6487 11.7752 11.7752 12.9605 12.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1575 ( 3122 PWs) bands (ev): -8.4351 -8.4351 -8.2043 -8.2043 1.4875 1.4875 1.5667 1.5667 2.3051 2.3051 3.1948 3.1948 3.3961 3.3961 3.6203 3.6203 5.3589 5.3589 5.5328 5.5328 5.5644 5.5644 5.6848 5.6848 6.0355 6.0355 6.1649 6.1649 6.5399 6.5399 6.5975 6.5975 6.8749 6.8749 6.9908 6.9908 11.0862 11.0862 11.7846 11.7846 12.0505 12.0505 13.2177 13.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3149 ( 3133 PWs) bands (ev): -8.3633 -8.3633 -8.2592 -8.2592 1.4243 1.4243 1.9141 1.9141 2.1089 2.1089 2.6941 2.6941 3.4113 3.4113 3.5452 3.5452 5.3232 5.3232 5.6018 5.6018 5.6341 5.6341 5.7672 5.7672 6.0311 6.0311 6.1673 6.1673 6.4089 6.4089 6.5095 6.5095 6.9036 6.9036 7.1287 7.1287 11.5544 11.5544 12.3140 12.3140 12.7002 12.7002 13.5360 13.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3104 PWs) bands (ev): -8.2815 -8.2815 -8.2808 -8.2808 1.2364 1.2364 1.2380 1.2380 3.0083 3.0083 3.0879 3.0879 3.5627 3.5627 3.6470 3.6470 5.3871 5.3871 5.3991 5.3991 5.5297 5.5297 5.6402 5.6402 6.0746 6.0746 6.1321 6.1321 6.5012 6.5012 6.5036 6.5036 6.7924 6.7924 6.8559 6.8559 10.9930 10.9930 11.0069 11.0069 11.9752 11.9752 11.9912 11.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1575 ( 3122 PWs) bands (ev): -8.2760 -8.2760 -8.2753 -8.2753 1.3388 1.3388 1.3439 1.3439 2.8113 2.8113 2.8371 2.8371 3.5099 3.5099 3.5412 3.5412 5.4137 5.4137 5.4404 5.4404 5.5402 5.5402 5.6530 5.6530 6.0688 6.0688 6.1251 6.1251 6.4042 6.4042 6.4262 6.4262 6.8777 6.8777 6.9389 6.9389 11.1932 11.1932 11.2126 11.2126 12.5607 12.5607 12.5632 12.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3149 ( 3132 PWs) bands (ev): -8.2670 -8.2670 -8.2662 -8.2662 1.5490 1.5490 1.5808 1.5808 2.4557 2.4557 2.5028 2.5028 3.3380 3.3380 3.3598 3.3598 5.4280 5.4280 5.4641 5.4641 5.5965 5.5965 5.7085 5.7085 6.0518 6.0518 6.1098 6.1098 6.2878 6.2878 6.3339 6.3339 6.9363 6.9363 6.9917 6.9917 12.0023 12.0023 12.0866 12.0866 13.1294 13.1294 13.1743 13.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3096 PWs) bands (ev): -8.2343 -8.2343 -8.2343 -8.2343 1.0232 1.0232 1.0232 1.0232 3.2087 3.2087 3.2087 3.2087 3.6574 3.6574 3.6574 3.6574 5.2780 5.2780 5.2780 5.2780 5.6779 5.6779 5.6779 5.6779 6.1657 6.1657 6.1657 6.1657 6.3193 6.3193 6.3193 6.3193 6.7802 6.7802 6.7802 6.7802 10.6974 10.6974 10.6974 10.6974 11.4943 11.4943 11.4943 11.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1575 ( 3112 PWs) bands (ev): -8.2300 -8.2300 -8.2300 -8.2300 1.1963 1.1963 1.1963 1.1963 3.0725 3.0725 3.0725 3.0725 3.3403 3.3403 3.3403 3.3403 5.3500 5.3500 5.3500 5.3500 5.6370 5.6370 5.6370 5.6370 6.1343 6.1343 6.1343 6.1343 6.2353 6.2353 6.2353 6.2353 6.8385 6.8385 6.8385 6.8385 11.3118 11.3118 11.3118 11.3118 11.9797 11.9797 11.9797 11.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3149 ( 3156 PWs) bands (ev): -8.2232 -8.2232 -8.2232 -8.2232 1.6687 1.6687 1.6687 1.6687 2.5083 2.5083 2.5083 2.5083 3.0259 3.0259 3.0259 3.0259 5.4395 5.4395 5.4395 5.4395 5.5910 5.5910 5.5910 5.5910 6.0346 6.0346 6.0346 6.0346 6.2000 6.2000 6.2000 6.2000 6.8893 6.8893 6.8893 6.8893 12.6658 12.6658 12.6658 12.6658 12.9113 12.9113 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0396 ev ! total energy = -305.17351512 Ry Harris-Foulkes estimate = -305.17351512 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -131.60544282 Ry hartree contribution = 103.75299557 Ry xc contribution = -106.94013378 Ry ewald contribution = -170.38093408 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CuBr.save init_run : 0.83s CPU 1.34s WALL ( 1 calls) electrons : 17.28s CPU 18.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.94s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.66s CPU 15.56s WALL ( 8 calls) sum_band : 2.36s CPU 2.40s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.23s CPU 0.25s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 510 calls) cegterg : 14.12s CPU 14.39s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.52s WALL ( 240 calls) addusdens : 0.11s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 9.33s CPU 9.57s WALL ( 913 calls) s_psi : 0.74s CPU 0.64s WALL ( 913 calls) g_psi : 0.03s CPU 0.02s WALL ( 643 calls) cdiaghg : 3.60s CPU 3.67s WALL ( 853 calls) cegterg:over : 0.33s CPU 0.38s WALL ( 643 calls) cegterg:upda : 0.27s CPU 0.28s WALL ( 643 calls) cegterg:last : 0.13s CPU 0.13s WALL ( 240 calls) cdiaghg:chol : 0.18s CPU 0.21s WALL ( 853 calls) cdiaghg:inve : 0.06s CPU 0.10s WALL ( 853 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 1706 calls) Called by h_psi: h_psi:vloc : 8.38s CPU 8.54s WALL ( 913 calls) h_psi:vnl : 0.93s CPU 1.01s WALL ( 913 calls) add_vuspsi : 0.44s CPU 0.51s WALL ( 913 calls) General routines calbec : 0.62s CPU 0.64s WALL ( 1153 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 9.36s CPU 9.50s WALL ( 140940 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.86s CPU 3.91s WALL ( 141246 calls) PWSCF : 20.31s CPU 23.80s WALL This run was terminated on: 16: 2:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=