Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:35 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 35 29 8 897 661 108 Max 36 30 9 902 671 113 Sum 1281 1049 317 32389 23979 3943 bravais-lattice index = 14 lattice parameter (alat) = 8.1164 a.u. unit-cell volume = 502.9261 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 8.116373 celldm(2)= 1.000000 celldm(3)= 0.940629 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 0.940629 ) 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 1.063119 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1771865), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3543729), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5315594), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1771865), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3543729), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5315594), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1771865), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3543729), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5315594), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1771865), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3543729), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5315594), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1771865), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3543729), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5315594), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1771865), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3543729), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5315594), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1771865), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3543729), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5315594), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1771865), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3543729), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5315594), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1771865), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3543729), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5315594), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1771865), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3543729), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5315594), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 32389 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 23979 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 180, 26) NL pseudopotentials 0.07 Mb ( 90, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 180, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.99958, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 20.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.2 secs total energy = -114.05855610 Ry Harris-Foulkes estimate = -114.10464450 Ry estimated scf accuracy < 0.07576742 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5.5 secs total energy = -114.07581404 Ry Harris-Foulkes estimate = -114.09367565 Ry estimated scf accuracy < 0.03352302 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.3 total cpu time spent up to now is 6.6 secs total energy = -114.08300536 Ry Harris-Foulkes estimate = -114.08370189 Ry estimated scf accuracy < 0.00135312 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 3.2 total cpu time spent up to now is 8.1 secs total energy = -114.08337282 Ry Harris-Foulkes estimate = -114.08360481 Ry estimated scf accuracy < 0.00055824 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.2 total cpu time spent up to now is 9.3 secs total energy = -114.08346634 Ry Harris-Foulkes estimate = -114.08346695 Ry estimated scf accuracy < 0.00000216 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.6 total cpu time spent up to now is 10.6 secs total energy = -114.08346718 Ry Harris-Foulkes estimate = -114.08346737 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3037 PWs) bands (ev): -11.4448 -11.4448 -1.1322 -1.1322 -1.0997 -1.0997 -0.5695 -0.5695 -0.5503 -0.5503 -0.4355 -0.4355 0.5811 0.5811 0.9989 0.9989 1.2602 1.2602 1.6088 1.6088 9.5400 9.5400 9.9571 9.9571 10.3709 10.3709 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 0.2095 0.2095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1772 ( 2997 PWs) bands (ev): -11.4126 -11.4126 -1.1279 -1.1279 -1.1012 -1.1012 -0.6106 -0.6106 -0.5613 -0.5613 -0.4733 -0.4733 0.3230 0.3230 0.8440 0.8440 1.1164 1.1164 2.4440 2.4440 8.9486 8.9486 9.7055 9.7055 10.1954 10.1954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3544 ( 2993 PWs) bands (ev): -11.3466 -11.3466 -1.1726 -1.1726 -1.1083 -1.1083 -0.8090 -0.8090 -0.6161 -0.6161 -0.4962 -0.4962 -0.1301 -0.1301 1.0128 1.0128 1.3423 1.3423 3.5223 3.5223 6.9048 6.9048 9.6431 9.6431 9.8655 9.8655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5316 ( 2962 PWs) bands (ev): -11.3127 -11.3127 -1.2433 -1.2433 -1.1136 -1.1136 -0.9618 -0.9618 -0.6469 -0.6469 -0.4957 -0.4957 -0.1721 -0.1721 1.1136 1.1136 1.4539 1.4539 4.6215 4.6215 5.3765 5.3765 9.3646 9.3647 9.5604 9.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3018 PWs) bands (ev): -11.4242 -11.4242 -1.1341 -1.1341 -1.1070 -1.1070 -0.6050 -0.6050 -0.5740 -0.5740 -0.4632 -0.4632 0.1580 0.1580 0.8969 0.8969 1.3189 1.3189 2.4151 2.4151 8.5492 8.5492 9.9795 9.9795 10.1696 10.1696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1772 ( 3005 PWs) bands (ev): -11.3931 -11.3931 -1.1261 -1.1261 -1.1044 -1.1044 -0.6372 -0.6372 -0.5583 -0.5583 -0.5009 -0.5009 0.1787 0.1787 0.7252 0.7252 1.0961 1.0961 2.9622 2.9622 8.4823 8.4823 9.1550 9.1550 10.1536 10.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3544 ( 2985 PWs) bands (ev): -11.3293 -11.3293 -1.1507 -1.1507 -1.1019 -1.1019 -0.7531 -0.7531 -0.5942 -0.5942 -0.5100 -0.5100 -0.0953 -0.0953 0.7257 0.7257 1.2348 1.2348 3.7582 3.7582 6.9560 6.9560 8.9718 8.9718 9.9223 9.9223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5316 ( 2990 PWs) bands (ev): -11.2966 -11.2966 -1.1837 -1.1837 -1.1027 -1.1027 -0.8856 -0.8856 -0.6264 -0.6264 -0.5007 -0.5007 -0.1663 -0.1663 0.8443 0.8443 1.3226 1.3226 4.3387 4.3387 5.9295 5.9295 8.9782 8.9782 9.7508 9.7508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3008 PWs) bands (ev): -11.3822 -11.3822 -1.1764 -1.1764 -1.1273 -1.1273 -0.8244 -0.8244 -0.6099 -0.6099 -0.4922 -0.4922 -0.2230 -0.2230 1.0644 1.0644 1.4798 1.4798 3.5387 3.5387 6.7752 6.7752 9.4892 9.4892 10.4337 10.4338 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1772 ( 2993 PWs) bands (ev): -11.3533 -11.3533 -1.1434 -1.1434 -1.1132 -1.1132 -0.7606 -0.7606 -0.5860 -0.5860 -0.5154 -0.5154 -0.1672 -0.1672 0.8202 0.8202 1.2348 1.2348 3.7692 3.7692 6.9626 6.9626 9.1782 9.1782 9.7471 9.7471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3544 ( 3005 PWs) bands (ev): -11.2943 -11.2943 -1.1172 -1.1172 -1.0889 -1.0889 -0.6526 -0.6526 -0.5561 -0.5561 -0.5185 -0.5185 -0.0646 -0.0646 0.2461 0.2461 1.2244 1.2244 3.8388 3.8388 7.1615 7.1615 8.3521 8.3521 10.2531 10.2532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5316 ( 3000 PWs) bands (ev): -11.2641 -11.2641 -1.1089 -1.1089 -1.0761 -1.0761 -0.6522 -0.6522 -0.5763 -0.5763 -0.4968 -0.4968 -0.1656 -0.1656 0.2720 0.2720 1.2424 1.2424 3.7283 3.7283 7.0452 7.0452 8.4624 8.4624 10.5200 10.5200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2998 PWs) bands (ev): -11.3608 -11.3608 -1.2518 -1.2518 -1.1314 -1.1314 -0.9550 -0.9550 -0.6316 -0.6316 -0.4977 -0.4977 -0.2600 -0.2600 1.1534 1.1534 1.5612 1.5612 4.4743 4.4743 5.5500 5.5500 9.1868 9.1869 10.1714 10.1715 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 0.8976 0.8976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1772 ( 3008 PWs) bands (ev): -11.3331 -11.3331 -1.1732 -1.1732 -1.1134 -1.1134 -0.8755 -0.8755 -0.6113 -0.6113 -0.5098 -0.5098 -0.2385 -0.2385 0.9059 0.9059 1.3135 1.3135 4.2648 4.2648 6.1545 6.1545 9.1626 9.1626 9.5391 9.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3544 ( 3026 PWs) bands (ev): -11.2765 -11.2765 -1.1033 -1.1033 -1.0750 -1.0750 -0.6286 -0.6286 -0.5589 -0.5589 -0.5063 -0.5063 -0.1701 -0.1701 0.2206 0.2206 1.2324 1.2324 3.7343 3.7343 7.3628 7.3628 8.1455 8.1455 10.4098 10.4098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5316 ( 2988 PWs) bands (ev): -11.2476 -11.2476 -1.0903 -1.0903 -1.0488 -1.0488 -0.5507 -0.5507 -0.5289 -0.5289 -0.4169 -0.4169 -0.2447 -0.2447 0.0482 0.0482 1.2170 1.2170 3.3945 3.3945 7.8003 7.8003 8.2979 8.2979 9.9343 9.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3013 PWs) bands (ev): -11.4046 -11.4046 -1.1374 -1.1374 -1.1062 -1.1062 -0.6420 -0.6420 -0.5698 -0.5698 -0.4867 -0.4867 0.1276 0.1276 0.6174 0.6174 1.3324 1.3324 2.9460 2.9460 8.2968 8.2968 8.8832 8.8832 10.6655 10.6655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1772 ( 3000 PWs) bands (ev): -11.3743 -11.3743 -1.1306 -1.1306 -1.0960 -1.0960 -0.6456 -0.6456 -0.5577 -0.5577 -0.5244 -0.5244 0.1017 0.1017 0.7127 0.7127 0.9775 0.9775 3.3093 3.3093 8.5999 8.5999 8.8256 8.8256 9.1256 9.1256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3544 ( 2988 PWs) bands (ev): -11.3122 -11.3122 -1.1549 -1.1549 -1.0823 -1.0823 -0.7410 -0.7410 -0.5711 -0.5711 -0.5160 -0.5160 -0.0705 -0.0705 0.6601 0.6601 1.0701 1.0701 3.8590 3.8590 7.1992 7.1992 8.4600 8.4600 9.5711 9.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5316 ( 2986 PWs) bands (ev): -11.2805 -11.2805 -1.1819 -1.1819 -1.0784 -1.0784 -0.8541 -0.8541 -0.6005 -0.6005 -0.4965 -0.4965 -0.1230 -0.1230 0.7047 0.7047 1.1960 1.1960 4.2164 4.2164 6.3060 6.3060 8.2360 8.2360 10.1479 10.1481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3003 PWs) bands (ev): -11.3647 -11.3647 -1.1593 -1.1593 -1.1134 -1.1134 -0.7680 -0.7680 -0.5920 -0.5920 -0.5033 -0.5033 -0.1727 -0.1727 0.7003 0.7003 1.4359 1.4359 3.7157 3.7157 6.8793 6.8793 8.8450 8.8450 10.6020 10.6028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1772 ( 3001 PWs) bands (ev): -11.3361 -11.3361 -1.1532 -1.1532 -1.0875 -1.0875 -0.7456 -0.7456 -0.5770 -0.5770 -0.5126 -0.5126 -0.1216 -0.1216 0.6799 0.6799 1.1306 1.1306 3.8245 3.8245 7.2239 7.2239 8.5142 8.5142 9.6778 9.6778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3544 ( 2999 PWs) bands (ev): -11.2776 -11.2776 -1.1638 -1.1638 -1.0726 -1.0726 -0.7358 -0.7358 -0.5543 -0.5543 -0.4913 -0.4913 -0.0331 -0.0331 0.4255 0.4255 1.0580 1.0580 3.8840 3.8840 7.2987 7.2987 7.9159 7.9159 9.3557 9.3557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5316 ( 3004 PWs) bands (ev): -11.2477 -11.2477 -1.1711 -1.1711 -1.0799 -1.0799 -0.7746 -0.7746 -0.5736 -0.5736 -0.4733 -0.4733 -0.0031 -0.0031 0.3897 0.3897 1.1216 1.1216 3.8459 3.8459 6.9697 6.9697 7.7210 7.7210 9.9149 9.9149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3000 PWs) bands (ev): -11.3444 -11.3444 -1.1860 -1.1860 -1.1172 -1.1172 -0.8818 -0.8818 -0.6133 -0.6133 -0.5028 -0.5028 -0.2450 -0.2450 0.8144 0.8144 1.4939 1.4939 4.1362 4.1362 6.1577 6.1577 8.8077 8.8077 10.4404 10.4406 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1772 ( 3014 PWs) bands (ev): -11.3167 -11.3167 -1.1740 -1.1740 -1.0839 -1.0839 -0.8425 -0.8425 -0.5979 -0.5979 -0.4987 -0.4987 -0.1820 -0.1820 0.7178 0.7178 1.2311 1.2311 4.0772 4.0772 6.5838 6.5838 8.2916 8.2916 10.1475 10.1475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3544 ( 3012 PWs) bands (ev): -11.2601 -11.2601 -1.1641 -1.1641 -1.0801 -1.0801 -0.7578 -0.7578 -0.5701 -0.5701 -0.4777 -0.4777 0.0112 0.0112 0.3452 0.3452 1.1054 1.1054 3.8212 3.8212 7.2958 7.2958 7.5400 7.5400 9.8085 9.8085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5316 ( 3016 PWs) bands (ev): -11.2311 -11.2311 -1.1419 -1.1419 -1.1114 -1.1114 -0.7538 -0.7538 -0.5838 -0.5838 -0.4537 -0.4537 0.0750 0.0750 0.2899 0.2899 1.1138 1.1138 3.5920 3.5920 7.2857 7.2857 7.6757 7.6757 9.5734 9.5735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3009 PWs) bands (ev): -11.3291 -11.3291 -1.1376 -1.1376 -1.0862 -1.0862 -0.6716 -0.6716 -0.5642 -0.5642 -0.5025 -0.5025 -0.0907 -0.0907 0.1858 0.1858 1.4386 1.4386 3.6197 3.6197 7.1973 7.1973 8.3819 8.3819 10.9924 10.9924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1772 ( 3006 PWs) bands (ev): -11.3011 -11.3011 -1.1651 -1.1651 -1.0730 -1.0730 -0.7411 -0.7411 -0.5740 -0.5740 -0.4824 -0.4824 -0.0447 -0.0447 0.3939 0.3939 1.1612 1.1612 3.7185 3.7185 7.3649 7.3649 7.9874 7.9874 9.7081 9.7081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3544 ( 3005 PWs) bands (ev): -11.2439 -11.2439 -1.2167 -1.2167 -1.1219 -1.1219 -0.8372 -0.8372 -0.5377 -0.5377 -0.5282 -0.5282 0.1632 0.1632 0.6985 0.6985 0.8373 0.8373 3.9465 3.9465 7.0363 7.0363 7.2525 7.2525 8.6151 8.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5316 ( 3002 PWs) bands (ev): -11.2146 -11.2146 -1.2430 -1.2430 -1.1651 -1.1651 -0.9089 -0.9089 -0.5615 -0.5615 -0.4967 -0.4967 0.3166 0.3166 0.6119 0.6119 0.9736 0.9736 4.0912 4.0912 6.6114 6.6114 6.8493 6.8493 8.3717 8.3717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3002 PWs) bands (ev): -11.3111 -11.3111 -1.1271 -1.1271 -1.0660 -1.0660 -0.6533 -0.6533 -0.5651 -0.5651 -0.4962 -0.4962 -0.2054 -0.2054 0.2017 0.2017 1.4487 1.4487 3.4168 3.4168 7.3805 7.3805 8.3650 8.3650 10.7797 10.7797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1772 ( 3014 PWs) bands (ev): -11.2834 -11.2834 -1.1675 -1.1675 -1.0763 -1.0763 -0.7635 -0.7635 -0.5940 -0.5940 -0.4722 -0.4722 -0.0091 -0.0091 0.3493 0.3493 1.2094 1.2094 3.5719 3.5719 7.3275 7.3275 7.7661 7.7661 10.1589 10.1590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3544 ( 3002 PWs) bands (ev): -11.2268 -11.2268 -1.2373 -1.2373 -1.1631 -1.1631 -0.8969 -0.8969 -0.5619 -0.5619 -0.5103 -0.5103 0.3546 0.3546 0.5966 0.5966 0.9381 0.9381 3.9552 3.9552 6.7339 6.7339 6.9877 6.9877 8.3949 8.3949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5316 ( 2996 PWs) bands (ev): -11.1978 -11.1978 -1.2511 -1.2511 -1.2372 -1.2372 -0.9830 -0.9830 -0.5537 -0.5537 -0.4932 -0.4932 0.4751 0.4751 0.6989 0.6989 0.9673 0.9673 4.1900 4.1900 6.4080 6.4080 6.7163 6.7163 7.4735 7.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3024 PWs) bands (ev): -11.2942 -11.2942 -1.1155 -1.1155 -1.0288 -1.0288 -0.5753 -0.5753 -0.5012 -0.5012 -0.4213 -0.4213 -0.2682 -0.2682 -0.0063 -0.0063 1.4363 1.4363 3.0197 3.0197 8.1972 8.1972 8.2368 8.2368 10.1505 10.1505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1772 ( 2992 PWs) bands (ev): -11.2665 -11.2665 -1.1511 -1.1511 -1.0920 -1.0920 -0.7360 -0.7360 -0.6218 -0.6218 -0.4594 -0.4594 0.0858 0.0858 0.2665 0.2665 1.2182 1.2182 3.2460 3.2460 7.6395 7.6395 7.7122 7.7122 9.9788 9.9788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3544 ( 3004 PWs) bands (ev): -11.2099 -11.2099 -1.2555 -1.2555 -1.2248 -1.2248 -0.9724 -0.9724 -0.5590 -0.5590 -0.5067 -0.5067 0.5113 0.5113 0.7237 0.7237 0.9155 0.9155 3.9576 3.9576 6.6566 6.6566 6.7880 6.7880 7.5417 7.5417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5316 ( 2984 PWs) bands (ev): -11.1810 -11.1810 -1.3078 -1.3078 -1.2963 -1.2963 -1.0739 -1.0739 -0.5249 -0.5249 -0.5034 -0.5034 0.6384 0.6384 0.8814 0.8814 0.9528 0.9528 4.8323 4.8323 5.9846 5.9846 6.2627 6.2627 6.3578 6.3578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5908 ev ! total energy = -114.08346725 Ry Harris-Foulkes estimate = -114.08346725 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.81167111 Ry hartree contribution = 29.75765874 Ry xc contribution = -30.86056935 Ry ewald contribution = -76.16887429 Ry smearing contrib. (-TS) = -0.00001125 Ry convergence has been achieved in 7 iterations Writing output data file AgBr.save init_run : 0.48s CPU 0.52s WALL ( 1 calls) electrons : 9.32s CPU 9.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.66s CPU 7.96s WALL ( 8 calls) sum_band : 1.46s CPU 1.49s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.16s CPU 0.17s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 680 calls) cegterg : 7.36s CPU 7.50s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.34s WALL ( 320 calls) addusdens : 0.11s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 4.72s CPU 4.86s WALL ( 1103 calls) s_psi : 0.16s CPU 0.14s WALL ( 1103 calls) g_psi : 0.02s CPU 0.01s WALL ( 743 calls) cdiaghg : 2.11s CPU 2.19s WALL ( 1023 calls) cegterg:over : 0.21s CPU 0.20s WALL ( 743 calls) cegterg:upda : 0.17s CPU 0.14s WALL ( 743 calls) cegterg:last : 0.10s CPU 0.07s WALL ( 320 calls) cdiaghg:chol : 0.10s CPU 0.12s WALL ( 1023 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 1023 calls) cdiaghg:para : 0.15s CPU 0.16s WALL ( 2046 calls) Called by h_psi: h_psi:vloc : 4.38s CPU 4.51s WALL ( 1103 calls) h_psi:vnl : 0.34s CPU 0.35s WALL ( 1103 calls) add_vuspsi : 0.18s CPU 0.18s WALL ( 1103 calls) General routines calbec : 0.22s CPU 0.22s WALL ( 1423 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 4.86s CPU 5.02s WALL ( 101812 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.17s CPU 2.35s WALL ( 102118 calls) PWSCF : 11.85s CPU 13.27s WALL This run was terminated on: 18:16:49 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=