Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:35 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 29 8 6185 1993 310 Max 62 30 9 6202 2023 325 Sum 2225 1049 301 223039 72247 11267 bravais-lattice index = 14 lattice parameter (alat) = 8.1183 a.u. unit-cell volume = 1512.7192 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 8.118263 celldm(2)= 1.000000 celldm(3)= 2.827281 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 2.827281 ) 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 0.353697 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 ) ( 0.5000000 ) 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 ) ( 1.4136406 ) 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 ) ( 0.5000000 ) 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 ) ( 1.4136406 ) 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 ) ( -0.5000000 ) 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 ) ( -1.4136406 ) 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 ) ( -0.5000000 ) 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 ) ( -1.4136406 ) 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 ) ( -0.5000000 ) 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 ) ( -1.4136406 ) 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 ) ( -0.5000000 ) 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 ) ( -1.4136406 ) 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 ) ( 0.5000000 ) 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 ) ( 1.4136406 ) 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 ) ( 0.5000000 ) 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 ) ( 1.4136406 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1178989), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1178989), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1178989), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1178989), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1178989), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1178989), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1178989), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1178989), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1178989), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1178989), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 223039 G-vectors FFT dimensions: ( 54, 54, 160) Smooth grid: 72247 G-vectors FFT dimensions: ( 40, 40, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 540, 86) NL pseudopotentials 0.79 Mb ( 270, 192) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 6187) G-vector shells 0.02 Mb ( 2813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 540, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 71.99947, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 3.3 total cpu time spent up to now is 17.0 secs total energy = -459.58115282 Ry Harris-Foulkes estimate = -459.80836439 Ry estimated scf accuracy < 0.31115642 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 24.5 secs total energy = -459.61834402 Ry Harris-Foulkes estimate = -459.85475532 Ry estimated scf accuracy < 0.48340214 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.5 total cpu time spent up to now is 30.4 secs total energy = -459.72112045 Ry Harris-Foulkes estimate = -459.72798489 Ry estimated scf accuracy < 0.01290702 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.2 total cpu time spent up to now is 38.9 secs total energy = -459.72692083 Ry Harris-Foulkes estimate = -459.72715452 Ry estimated scf accuracy < 0.00077453 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.4 total cpu time spent up to now is 44.8 secs total energy = -459.72701170 Ry Harris-Foulkes estimate = -459.72703087 Ry estimated scf accuracy < 0.00004122 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.5 total cpu time spent up to now is 52.8 secs total energy = -459.72703239 Ry Harris-Foulkes estimate = -459.72703443 Ry estimated scf accuracy < 0.00000434 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 58.5 secs total energy = -459.72703312 Ry Harris-Foulkes estimate = -459.72703318 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 67.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9039 PWs) bands (ev): -10.0813 -10.0813 -9.8288 -9.8288 -9.6690 -9.6690 -9.3750 -9.3750 -0.9726 -0.9726 -0.5760 -0.5760 -0.0723 -0.0723 -0.0537 -0.0537 0.6397 0.6397 0.6699 0.6699 1.0191 1.0191 1.0619 1.0619 1.3990 1.3990 1.4527 1.4527 1.6520 1.6520 2.2363 2.2363 2.2391 2.2391 2.3883 2.3883 2.4224 2.4224 2.4690 2.4690 2.4809 2.4809 2.6718 2.6718 3.3157 3.3157 3.3279 3.3279 3.3699 3.3699 3.4325 3.4325 3.4702 3.4702 3.6516 3.6516 3.9972 3.9972 4.0004 4.0004 4.6455 4.6455 4.6869 4.6869 4.8914 4.8914 4.9241 4.9241 5.8943 5.8943 5.9163 5.9163 7.6370 7.6370 8.3862 8.3862 8.7273 8.7273 9.0771 9.0771 9.5792 9.5792 9.9406 9.9406 11.3931 11.3931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1179 ( 8996 PWs) bands (ev): -10.0414 -10.0414 -9.9327 -9.9327 -9.5549 -9.5549 -9.4254 -9.4254 -0.8834 -0.8834 -0.6862 -0.6862 -0.0680 -0.0680 -0.0594 -0.0594 0.6425 0.6425 0.6571 0.6571 1.0210 1.0210 1.0386 1.0386 1.4016 1.4016 1.4171 1.4171 1.8702 1.8702 2.1800 2.1800 2.2416 2.2416 2.2786 2.2786 2.4208 2.4208 2.4910 2.4910 2.5668 2.5668 2.6628 2.6628 3.3002 3.3002 3.3052 3.3052 3.3814 3.3814 3.4211 3.4211 3.4546 3.4546 3.5480 3.5480 4.0094 4.0094 4.0116 4.0116 4.6783 4.6783 4.6980 4.6980 4.9398 4.9398 4.9530 4.9530 5.8730 5.8730 5.8850 5.8850 7.7007 7.7007 8.1571 8.1571 8.7535 8.7535 9.1766 9.1766 9.7436 9.7436 9.8703 9.8703 11.3914 11.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9006 PWs) bands (ev): -10.0245 -10.0245 -9.8010 -9.8010 -9.6623 -9.6623 -9.4103 -9.4103 -0.8268 -0.8268 -0.5164 -0.5164 -0.1422 -0.1422 -0.0317 -0.0317 0.7175 0.7175 0.7638 0.7638 1.1232 1.1232 1.1606 1.1606 1.3769 1.3769 1.4314 1.4314 1.6279 1.6279 1.9642 1.9642 2.0504 2.0504 2.1043 2.1043 2.3156 2.3156 2.3732 2.3732 2.7085 2.7085 2.8580 2.8580 3.2534 3.2534 3.3259 3.3259 3.4355 3.4355 3.4832 3.4832 3.6855 3.6855 3.7374 3.7374 3.9508 3.9508 4.0044 4.0044 4.4427 4.4427 4.4813 4.4813 4.6908 4.6908 4.8124 4.8124 5.4157 5.4157 5.5817 5.5817 7.9128 7.9128 8.6622 8.6622 8.8324 8.8324 9.1848 9.1848 9.4276 9.4276 9.6853 9.6853 11.7320 11.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1179 ( 9031 PWs) bands (ev): -9.9889 -9.9889 -9.8926 -9.8926 -9.5636 -9.5636 -9.4531 -9.4531 -0.7683 -0.7683 -0.6167 -0.6167 -0.1003 -0.1003 -0.0208 -0.0208 0.7296 0.7296 0.7581 0.7581 1.1226 1.1226 1.1516 1.1516 1.3851 1.3851 1.4298 1.4298 1.6273 1.6273 1.7868 1.7868 2.1056 2.1056 2.1369 2.1369 2.3484 2.3484 2.4312 2.4312 2.7343 2.7343 2.8588 2.8588 3.2683 3.2683 3.3058 3.3058 3.4290 3.4290 3.4765 3.4765 3.6661 3.6661 3.7447 3.7447 3.9505 3.9505 3.9855 3.9855 4.4566 4.4566 4.4782 4.4782 4.7286 4.7286 4.8021 4.8021 5.4297 5.4297 5.5218 5.5218 8.0283 8.0283 8.4176 8.4176 8.8443 8.8443 9.0892 9.0892 9.6683 9.6683 9.7438 9.7438 11.7732 11.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9036 PWs) bands (ev): -9.8747 -9.8747 -9.7369 -9.7369 -9.6564 -9.6564 -9.5173 -9.5173 -0.4504 -0.4504 -0.4293 -0.4293 -0.2945 -0.2945 0.0521 0.0521 0.8829 0.8829 0.9874 0.9874 1.1952 1.1952 1.2525 1.2525 1.2737 1.2737 1.3836 1.3836 1.4206 1.4206 1.6021 1.6021 1.9312 1.9312 2.0813 2.0813 2.3825 2.3825 2.4672 2.4672 2.7032 2.7032 2.8725 2.8725 3.2926 3.2926 3.3668 3.3668 3.4583 3.4583 3.5086 3.5086 3.6627 3.6627 3.8752 3.8752 3.9777 3.9777 4.0202 4.0202 4.1381 4.1381 4.1777 4.1777 4.2404 4.2404 4.5321 4.5321 4.7965 4.7965 4.9596 4.9596 8.1939 8.1939 8.3139 8.3139 8.3896 8.3896 8.6414 8.6414 10.4645 10.4645 10.7183 10.7183 12.7513 12.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1179 ( 9019 PWs) bands (ev): -9.8523 -9.8523 -9.7925 -9.7925 -9.6005 -9.6005 -9.5400 -9.5400 -0.5089 -0.5089 -0.4486 -0.4486 -0.1609 -0.1609 0.0236 0.0236 0.9100 0.9100 0.9770 0.9770 1.1221 1.1221 1.1672 1.1672 1.2965 1.2965 1.3260 1.3260 1.5107 1.5107 1.6322 1.6322 1.9705 1.9705 2.0539 2.0539 2.3825 2.3825 2.5057 2.5057 2.7385 2.7385 2.8395 2.8395 3.3002 3.3002 3.3519 3.3519 3.4583 3.4583 3.4961 3.4961 3.6930 3.6930 3.8346 3.8346 3.9820 3.9820 4.0018 4.0018 4.1624 4.1624 4.1936 4.1936 4.2823 4.2823 4.4576 4.4576 4.8382 4.8382 4.9214 4.9214 8.1102 8.1102 8.2421 8.2421 8.5646 8.5646 8.6961 8.6961 10.4480 10.4480 10.6042 10.6042 12.8677 12.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9090 PWs) bands (ev): -9.6853 -9.6853 -9.6853 -9.6853 -9.6789 -9.6789 -9.6789 -9.6789 -0.4022 -0.4022 -0.4022 -0.4022 -0.0075 -0.0075 -0.0075 -0.0075 0.8821 0.8821 0.8821 0.8821 1.1546 1.1546 1.1546 1.1546 1.3469 1.3469 1.3469 1.3469 1.4545 1.4545 1.4545 1.4545 2.2781 2.2781 2.2781 2.2781 2.3736 2.3736 2.3736 2.3736 2.9258 2.9258 2.9258 2.9258 3.1480 3.1480 3.1480 3.1480 3.5457 3.5457 3.5457 3.5457 3.5844 3.5844 3.5844 3.5844 3.8721 3.8721 3.8721 3.8721 4.0010 4.0010 4.0010 4.0010 4.4740 4.4740 4.4740 4.4740 4.5960 4.5960 4.5960 4.5960 7.9064 7.9064 7.9064 7.9064 8.5901 8.5901 8.5901 8.5901 11.7757 11.7757 11.7757 11.7758 12.1378 12.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1179 ( 9036 PWs) bands (ev): -9.6837 -9.6837 -9.6837 -9.6837 -9.6805 -9.6805 -9.6805 -9.6805 -0.3241 -0.3241 -0.3241 -0.3241 -0.1332 -0.1332 -0.1332 -0.1332 0.9807 0.9807 0.9807 0.9807 1.1190 1.1190 1.1190 1.1190 1.3685 1.3685 1.3685 1.3685 1.4240 1.4240 1.4240 1.4240 2.3012 2.3012 2.3012 2.3012 2.3504 2.3504 2.3504 2.3504 2.9586 2.9586 2.9586 2.9586 3.1134 3.1134 3.1134 3.1134 3.5530 3.5530 3.5530 3.5530 3.5723 3.5723 3.5723 3.5723 3.8870 3.8870 3.8870 3.8870 3.9889 3.9889 3.9889 3.9889 4.4902 4.4902 4.4902 4.4902 4.5583 4.5583 4.5583 4.5583 8.0883 8.0883 8.0883 8.0883 8.4318 8.4318 8.4318 8.4318 11.7359 11.7359 11.7359 11.7360 11.9831 11.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 9025 PWs) bands (ev): -9.9821 -9.9821 -9.7658 -9.7658 -9.6643 -9.6643 -9.4290 -9.4290 -0.7567 -0.7567 -0.4133 -0.4133 -0.1359 -0.1359 -0.1103 -0.1103 0.7698 0.7698 0.8528 0.8528 1.1412 1.1412 1.2177 1.2177 1.2768 1.2768 1.4341 1.4341 1.6004 1.6004 1.8609 1.8609 2.0165 2.0165 2.1263 2.1263 2.2892 2.2892 2.3866 2.3866 2.6077 2.6077 2.9021 2.9021 3.1795 3.1795 3.3063 3.3063 3.4903 3.4903 3.5565 3.5565 3.6381 3.6381 3.8086 3.8086 3.8700 3.8700 4.0769 4.0769 4.1656 4.1656 4.2262 4.2262 4.4690 4.4690 4.8017 4.8017 5.4694 5.4694 5.5370 5.5370 8.0963 8.0963 8.6610 8.6610 8.8841 8.8841 9.1897 9.1897 9.5439 9.5439 9.8347 9.8347 10.8645 10.8645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1179 ( 9019 PWs) bands (ev): -9.9591 -9.9591 -9.8381 -9.8381 -9.5886 -9.5886 -9.4554 -9.4554 -0.7588 -0.7588 -0.4489 -0.4489 -0.1468 -0.1468 -0.0337 -0.0337 0.7879 0.7879 0.8448 0.8448 1.1390 1.1390 1.2096 1.2096 1.2450 1.2450 1.4278 1.4278 1.5958 1.5958 1.8611 1.8611 1.9214 1.9214 2.1388 2.1388 2.2794 2.2794 2.4924 2.4924 2.5874 2.5874 2.9449 2.9449 3.1849 3.1849 3.3053 3.3053 3.4918 3.4918 3.5505 3.5505 3.6296 3.6296 3.8211 3.8211 3.8929 3.8929 4.0541 4.0541 4.1635 4.1635 4.2150 4.2150 4.5274 4.5274 4.7573 4.7573 5.4626 5.4626 5.4988 5.4988 8.1839 8.1839 8.4594 8.4594 9.0332 9.0332 9.2378 9.2378 9.4567 9.4567 9.7891 9.7891 11.1078 11.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 9015 PWs) bands (ev): -9.8758 -9.8758 -9.6870 -9.6870 -9.6776 -9.6776 -9.4857 -9.4857 -0.5905 -0.5905 -0.3134 -0.3134 -0.2140 -0.2140 -0.0721 -0.0721 0.8911 0.8911 1.0026 1.0026 1.0557 1.0557 1.1926 1.1926 1.3088 1.3088 1.3719 1.3719 1.5790 1.5790 1.7184 1.7184 1.8442 1.8442 2.0965 2.0965 2.3741 2.3741 2.5617 2.5617 2.6563 2.6563 2.7694 2.7694 3.1282 3.1282 3.3321 3.3321 3.4327 3.4327 3.4896 3.4896 3.5844 3.5844 3.7380 3.7380 3.8117 3.8117 3.8633 3.8633 4.1064 4.1064 4.2414 4.2414 4.4007 4.4007 4.6210 4.6210 5.0692 5.0692 5.3165 5.3165 8.2562 8.2562 8.4021 8.4021 8.5821 8.5821 8.6375 8.6375 9.9110 9.9110 10.5109 10.5109 12.0599 12.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1179 ( 9017 PWs) bands (ev): -9.8727 -9.8727 -9.7123 -9.7123 -9.6546 -9.6546 -9.4865 -9.4865 -0.6232 -0.6232 -0.2835 -0.2835 -0.1860 -0.1860 -0.0758 -0.0758 0.8471 0.8471 0.9929 0.9929 1.0615 1.0615 1.2008 1.2008 1.3161 1.3161 1.3718 1.3718 1.5938 1.5938 1.7151 1.7151 1.8464 1.8464 2.0815 2.0815 2.3724 2.3724 2.5408 2.5408 2.6950 2.6950 2.7686 2.7686 3.1285 3.1285 3.3340 3.3340 3.4414 3.4414 3.4833 3.4833 3.5725 3.5725 3.7657 3.7657 3.8095 3.8095 3.8765 3.8765 4.1121 4.1121 4.1951 4.1951 4.3695 4.3695 4.6561 4.6561 5.0850 5.0850 5.3073 5.3073 8.2396 8.2396 8.3131 8.3131 8.5719 8.5719 8.7624 8.7624 9.9417 9.9417 10.4989 10.4989 11.9298 11.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 9056 PWs) bands (ev): -9.7596 -9.7596 -9.7593 -9.7593 -9.5747 -9.5747 -9.5744 -9.5744 -0.4829 -0.4829 -0.4217 -0.4217 -0.1271 -0.1271 -0.0195 -0.0195 0.9055 0.9055 0.9664 0.9664 1.0503 1.0503 1.1501 1.1501 1.3331 1.3331 1.3939 1.3939 1.5775 1.5775 1.6147 1.6147 1.9960 1.9960 2.0686 2.0686 2.3526 2.3526 2.4018 2.4018 2.7480 2.7480 2.8513 2.8513 3.1696 3.1696 3.2376 3.2376 3.4746 3.4746 3.5080 3.5080 3.5873 3.5873 3.6253 3.6253 3.8309 3.8309 3.8442 3.8442 4.0903 4.0903 4.1724 4.1724 4.6080 4.6080 4.6372 4.6372 4.7712 4.7712 4.8103 4.8103 8.1013 8.1013 8.1656 8.1656 8.4426 8.4426 8.4899 8.4899 10.9552 10.9552 11.0445 11.0445 11.5746 11.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1179 ( 9052 PWs) bands (ev): -9.7595 -9.7595 -9.7594 -9.7594 -9.5747 -9.5747 -9.5745 -9.5745 -0.4277 -0.4277 -0.3792 -0.3792 -0.1897 -0.1897 -0.1200 -0.1200 0.9129 0.9129 0.9296 0.9296 1.1957 1.1957 1.2131 1.2131 1.3376 1.3376 1.3970 1.3970 1.5515 1.5515 1.5600 1.5600 1.9981 1.9981 2.0380 2.0380 2.3538 2.3538 2.3749 2.3749 2.7826 2.7826 2.8318 2.8318 3.1836 3.1836 3.2179 3.2179 3.4924 3.4924 3.5108 3.5108 3.5760 3.5760 3.5909 3.5909 3.8265 3.8265 3.8315 3.8315 4.1253 4.1253 4.1621 4.1621 4.6301 4.6301 4.6451 4.6451 4.7767 4.7767 4.7973 4.7973 8.1760 8.1760 8.2257 8.2257 8.3788 8.3788 8.4200 8.4200 10.9303 10.9303 10.9716 10.9716 11.5994 11.5998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9047 PWs) bands (ev): -9.8503 -9.8503 -9.7409 -9.7409 -9.5639 -9.5639 -9.4512 -9.4512 -0.6128 -0.6128 -0.3512 -0.3512 -0.2898 -0.2898 -0.1553 -0.1553 0.8551 0.8551 0.8665 0.8665 1.1394 1.1394 1.2407 1.2407 1.3258 1.3258 1.4139 1.4139 1.6950 1.6950 1.7866 1.7866 1.9307 1.9307 2.1207 2.1207 2.2019 2.2019 2.4100 2.4100 2.5579 2.5579 2.7881 2.7881 3.0616 3.0616 3.1843 3.1843 3.3139 3.3139 3.3778 3.3778 3.4346 3.4346 3.6286 3.6286 3.7853 3.7853 3.9276 3.9276 4.1212 4.1212 4.5066 4.5066 4.5996 4.5996 4.7639 4.7639 5.2900 5.2900 5.7395 5.7395 8.1561 8.1561 8.4175 8.4175 8.6932 8.6932 8.7489 8.7489 9.2161 9.2161 9.5436 9.5436 10.7959 10.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1179 ( 9053 PWs) bands (ev): -9.8537 -9.8537 -9.7311 -9.7311 -9.5761 -9.5761 -9.4453 -9.4453 -0.6247 -0.6247 -0.3355 -0.3355 -0.2815 -0.2815 -0.1655 -0.1655 0.7844 0.7844 0.8923 0.8923 1.2037 1.2037 1.2629 1.2629 1.3392 1.3392 1.4078 1.4078 1.6996 1.6996 1.7461 1.7461 1.9285 1.9285 2.1173 2.1173 2.2052 2.2052 2.3556 2.3556 2.5592 2.5592 2.8027 2.8027 3.0667 3.0667 3.2006 3.2006 3.3081 3.3081 3.3794 3.3794 3.4570 3.4570 3.6168 3.6168 3.7923 3.7923 3.9338 3.9338 4.1320 4.1320 4.4191 4.4191 4.6050 4.6050 4.8089 4.8089 5.3280 5.3280 5.7169 5.7169 8.0727 8.0727 8.4406 8.4406 8.7971 8.7971 8.9202 8.9202 9.1112 9.1112 9.4292 9.4292 10.6591 10.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 9014 PWs) bands (ev): -9.7989 -9.7989 -9.7988 -9.7988 -9.4740 -9.4740 -9.4738 -9.4738 -0.5569 -0.5569 -0.4918 -0.4918 -0.3018 -0.3018 -0.2103 -0.2103 0.7781 0.7781 0.8142 0.8142 1.2758 1.2758 1.3733 1.3733 1.4845 1.4845 1.4859 1.4859 1.5275 1.5275 1.5597 1.5597 2.0470 2.0470 2.1421 2.1421 2.2165 2.2165 2.3010 2.3010 2.6432 2.6432 2.6704 2.6704 3.1017 3.1017 3.1286 3.1286 3.2373 3.2373 3.2863 3.2863 3.4332 3.4332 3.4523 3.4523 3.8423 3.8423 3.8723 3.8723 4.5033 4.5033 4.5282 4.5282 4.8629 4.8629 4.9275 4.9275 5.4341 5.4341 5.4544 5.4544 8.0407 8.0407 8.1376 8.1376 8.5964 8.5964 8.7110 8.7110 9.3506 9.3506 9.5529 9.5529 10.1873 10.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1179 ( 9056 PWs) bands (ev): -9.7989 -9.7989 -9.7988 -9.7988 -9.4740 -9.4740 -9.4739 -9.4739 -0.5299 -0.5299 -0.4918 -0.4918 -0.3051 -0.3051 -0.2543 -0.2543 0.7936 0.7936 0.8116 0.8116 1.3020 1.3020 1.3420 1.3420 1.5021 1.5021 1.5024 1.5024 1.5800 1.5800 1.6181 1.6181 1.9421 1.9421 1.9817 1.9817 2.2966 2.2966 2.3120 2.3120 2.6673 2.6673 2.6771 2.6771 3.1232 3.1232 3.1305 3.1305 3.2587 3.2587 3.2827 3.2827 3.4349 3.4349 3.4384 3.4384 3.8474 3.8474 3.8627 3.8627 4.4418 4.4418 4.4578 4.4578 4.9518 4.9518 4.9835 4.9835 5.4266 5.4266 5.4386 5.4386 8.1275 8.1275 8.2061 8.2061 8.5035 8.5035 8.5947 8.5947 9.4450 9.4450 9.5558 9.5558 10.1711 10.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9032 PWs) bands (ev): -9.8098 -9.8098 -9.8098 -9.8098 -9.4318 -9.4318 -9.4318 -9.4318 -0.5545 -0.5545 -0.5545 -0.5545 -0.3543 -0.3543 -0.3543 -0.3543 0.7058 0.7058 0.7058 0.7058 1.3793 1.3793 1.3793 1.3793 1.4479 1.4479 1.4479 1.4479 1.8037 1.8037 1.8037 1.8037 2.0275 2.0275 2.0275 2.0275 2.3024 2.3024 2.3024 2.3024 2.5942 2.5942 2.5942 2.5942 2.9337 2.9337 2.9337 2.9337 3.2018 3.2018 3.2018 3.2018 3.3478 3.3478 3.3478 3.3478 3.8862 3.8862 3.8862 3.8862 4.6356 4.6356 4.6356 4.6356 5.2071 5.2071 5.2071 5.2071 5.8300 5.8300 5.8300 5.8300 8.0146 8.0146 8.0146 8.0146 8.4115 8.4115 8.4115 8.4115 9.0286 9.0286 9.0286 9.0286 9.7200 9.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1179 ( 9032 PWs) bands (ev): -9.8099 -9.8099 -9.8099 -9.8099 -9.4318 -9.4318 -9.4318 -9.4318 -0.5563 -0.5563 -0.5563 -0.5563 -0.3574 -0.3574 -0.3574 -0.3574 0.7386 0.7386 0.7386 0.7386 1.3873 1.3873 1.3873 1.3873 1.4479 1.4479 1.4479 1.4479 1.7064 1.7064 1.7064 1.7064 1.9468 1.9468 1.9468 1.9468 2.5198 2.5198 2.5198 2.5198 2.5793 2.5793 2.5793 2.5793 2.9237 2.9237 2.9237 2.9237 3.1964 3.1964 3.1964 3.1964 3.3429 3.3429 3.3429 3.3429 3.8736 3.8736 3.8736 3.8736 4.5173 4.5173 4.5173 4.5173 5.2753 5.2753 5.2753 5.2753 5.8390 5.8390 5.8390 5.8390 8.1336 8.1336 8.1336 8.1336 8.5862 8.5862 8.5862 8.5862 8.8778 8.8778 8.8778 8.8778 9.4554 9.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1441 ev ! total energy = -459.72703322 Ry Harris-Foulkes estimate = -459.72703322 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.53676311 Ry hartree contribution = 104.67082433 Ry xc contribution = -161.77889931 Ry ewald contribution = -295.08219513 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AuBr.save init_run : 2.25s CPU 2.39s WALL ( 1 calls) electrons : 61.29s CPU 62.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.77s CPU 1.81s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 52.99s CPU 53.58s WALL ( 9 calls) sum_band : 7.21s CPU 7.79s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.97s CPU 1.52s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 380 calls) cegterg : 50.72s CPU 51.24s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.92s WALL ( 180 calls) addusdens : 0.74s CPU 1.26s WALL ( 9 calls) Called by *egterg: h_psi : 29.52s CPU 29.93s WALL ( 794 calls) s_psi : 3.46s CPU 3.51s WALL ( 794 calls) g_psi : 0.10s CPU 0.10s WALL ( 594 calls) cdiaghg : 10.75s CPU 10.86s WALL ( 754 calls) cegterg:over : 2.87s CPU 2.90s WALL ( 594 calls) cegterg:upda : 2.40s CPU 2.37s WALL ( 594 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 180 calls) cdiaghg:chol : 0.71s CPU 0.66s WALL ( 754 calls) cdiaghg:inve : 0.45s CPU 0.46s WALL ( 754 calls) cdiaghg:para : 0.81s CPU 0.85s WALL ( 1508 calls) Called by h_psi: h_psi:vloc : 24.50s CPU 24.81s WALL ( 794 calls) h_psi:vnl : 4.88s CPU 4.97s WALL ( 794 calls) add_vuspsi : 2.57s CPU 2.55s WALL ( 794 calls) General routines calbec : 3.08s CPU 3.18s WALL ( 974 calls) fft : 0.18s CPU 0.20s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 25.79s CPU 26.26s WALL ( 223692 calls) interpolate : 0.08s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 9.48s CPU 9.57s WALL ( 224037 calls) PWSCF : 1m 7.09s CPU 1m11.40s WALL This run was terminated on: 20: 7:47 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=