Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:16 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 55 24 7 3829 1098 173 Max 56 25 8 3838 1119 181 Sum 1993 877 253 137951 39937 6401 bravais-lattice index = 14 lattice parameter (alat) = 7.4002 a.u. unit-cell volume = 835.8569 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 7.400167 celldm(2)= 1.000000 celldm(3)= 2.062564 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 2.062564 ) 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 0.484833 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) Br 7.00 79.90400 Br( 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= 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 0.1616112), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1616112), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1616112), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1616112), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1616112), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1616112), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1616112), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1616112), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1616112), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1616112), 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: 137951 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 39937 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 292, 68) NL pseudopotentials 0.28 Mb ( 146, 124) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3831) G-vector shells 0.01 Mb ( 1918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 292, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 55.99824, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.3 secs total energy = -433.32366092 Ry Harris-Foulkes estimate = -434.49056205 Ry estimated scf accuracy < 1.49521652 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 3.4 total cpu time spent up to now is 8.7 secs total energy = -432.48516431 Ry Harris-Foulkes estimate = -435.39913626 Ry estimated scf accuracy < 8.99835669 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -433.99653168 Ry Harris-Foulkes estimate = -434.40888738 Ry estimated scf accuracy < 1.63749652 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs total energy = -434.18126018 Ry Harris-Foulkes estimate = -434.19175368 Ry estimated scf accuracy < 0.04955063 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 2.9 total cpu time spent up to now is 16.8 secs total energy = -434.18180997 Ry Harris-Foulkes estimate = -434.18589726 Ry estimated scf accuracy < 0.01161396 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.5 secs total energy = -434.18413008 Ry Harris-Foulkes estimate = -434.18421670 Ry estimated scf accuracy < 0.00036101 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-07, avg # of iterations = 3.5 total cpu time spent up to now is 22.6 secs total energy = -434.18413933 Ry Harris-Foulkes estimate = -434.18419585 Ry estimated scf accuracy < 0.00014956 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 1.8 total cpu time spent up to now is 24.8 secs total energy = -434.18416344 Ry Harris-Foulkes estimate = -434.18416412 Ry estimated scf accuracy < 0.00000234 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -434.18416413 Ry Harris-Foulkes estimate = -434.18416436 Ry estimated scf accuracy < 0.00000054 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 2.4 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5007 PWs) bands (ev): -15.9478 -15.9478 -15.9215 -15.9215 -15.9072 -15.9072 -15.8982 -15.8982 -13.1286 -13.1286 -12.9740 -12.9740 -12.9462 -12.9462 -12.9342 -12.9342 -12.9264 -12.9264 -12.8822 -12.8822 -11.1136 -11.1136 -8.5835 -8.5835 -6.0494 -6.0494 -5.8170 -5.8170 -1.8293 -1.8293 0.4555 0.4555 2.5514 2.5514 3.0136 3.0136 5.4071 5.4071 5.6158 5.6158 5.8480 5.8480 5.8897 5.8897 6.4111 6.4111 6.4568 6.4568 6.6120 6.6120 6.7209 6.7209 7.0243 7.0243 7.0867 7.0867 9.6869 9.6869 10.1722 10.1722 12.3794 12.3794 13.3669 13.3669 13.5377 13.5377 14.9555 14.9559 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 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 0.1616 ( 5006 PWs) bands (ev): -15.9477 -15.9477 -15.9216 -15.9216 -15.9072 -15.9072 -15.8981 -15.8981 -13.1285 -13.1285 -12.9740 -12.9740 -12.9462 -12.9462 -12.9342 -12.9342 -12.9264 -12.9264 -12.8821 -12.8821 -11.1127 -11.1127 -8.5835 -8.5835 -6.1738 -6.1738 -5.6763 -5.6763 -1.8375 -1.8375 0.4193 0.4193 2.5590 2.5590 3.0205 3.0205 5.3414 5.3414 5.6154 5.6154 5.7196 5.7196 5.8683 5.8683 6.2742 6.2742 6.5409 6.5409 6.6386 6.6386 6.7987 6.7987 7.2544 7.2544 7.4319 7.4319 9.5265 9.5265 9.8120 9.8120 12.0898 12.0898 13.2298 13.2298 13.5414 13.5414 14.7974 14.7974 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 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 ( 4985 PWs) bands (ev): -15.9487 -15.9487 -15.9183 -15.9183 -15.9067 -15.9067 -15.9007 -15.9007 -13.1314 -13.1314 -12.9714 -12.9714 -12.9568 -12.9568 -12.9354 -12.9354 -12.9218 -12.9218 -12.9001 -12.9001 -10.9126 -10.9126 -8.7055 -8.7055 -5.9594 -5.9594 -5.7389 -5.7389 -1.9543 -1.9543 0.0904 0.0904 2.6627 2.6627 3.1208 3.1208 4.8132 4.8132 5.3876 5.3876 5.5890 5.5890 5.6681 5.6681 5.8339 5.8339 6.6429 6.6429 6.7658 6.7658 6.9741 6.9741 7.2628 7.2628 7.3583 7.3583 10.3321 10.3321 10.4879 10.4879 12.3317 12.3317 12.9716 12.9716 13.1853 13.1853 14.3492 14.3492 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 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 0.1616 ( 5000 PWs) bands (ev): -15.9487 -15.9487 -15.9183 -15.9183 -15.9067 -15.9067 -15.9007 -15.9007 -13.1314 -13.1314 -12.9714 -12.9714 -12.9569 -12.9569 -12.9354 -12.9354 -12.9217 -12.9217 -12.9002 -12.9002 -10.9117 -10.9117 -8.7055 -8.7055 -6.0653 -6.0653 -5.6237 -5.6237 -1.9370 -1.9370 0.0335 0.0335 2.6433 2.6433 3.1131 3.1131 4.9095 4.9095 5.4068 5.4068 5.5244 5.5244 5.6298 5.6298 6.0793 6.0793 6.4956 6.4956 6.7653 6.7653 6.9406 6.9406 7.2475 7.2475 7.4452 7.4452 10.1853 10.1853 10.3992 10.3992 12.2421 12.2421 13.0233 13.0233 13.1631 13.1631 14.2863 14.2863 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 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 ( 4992 PWs) bands (ev): -15.9438 -15.9438 -15.9157 -15.9157 -15.9127 -15.9127 -15.9027 -15.9027 -13.1217 -13.1217 -13.0221 -13.0221 -12.9612 -12.9612 -12.9460 -12.9460 -12.9051 -12.9051 -12.9004 -12.9004 -10.3886 -10.3886 -9.0933 -9.0933 -5.7481 -5.7481 -5.5918 -5.5918 -2.0445 -2.0445 -0.8009 -0.8009 2.9362 2.9362 3.5002 3.5002 4.0459 4.0459 4.7455 4.7455 4.9455 4.9455 5.1083 5.1083 6.0337 6.0337 6.8463 6.8463 6.8962 6.8962 7.1659 7.1659 7.3682 7.3682 7.6168 7.6168 10.6868 10.6868 11.2845 11.2845 12.4279 12.4279 12.8962 12.8962 13.0534 13.0534 13.6720 13.6720 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 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 0.1616 ( 4971 PWs) bands (ev): -15.9437 -15.9437 -15.9156 -15.9156 -15.9127 -15.9127 -15.9027 -15.9027 -13.1217 -13.1217 -13.0220 -13.0220 -12.9612 -12.9612 -12.9460 -12.9460 -12.9050 -12.9050 -12.9003 -12.9003 -10.3879 -10.3879 -9.0932 -9.0932 -5.8058 -5.8058 -5.5371 -5.5371 -2.0040 -2.0040 -0.8501 -0.8501 2.9347 2.9347 3.5167 3.5167 4.2124 4.2124 4.6236 4.6236 4.8247 4.8247 5.0676 5.0676 6.3324 6.3324 6.7688 6.7688 6.8751 6.8751 7.1221 7.1221 7.2608 7.2608 7.6355 7.6355 10.8038 10.8038 11.1393 11.1393 12.4145 12.4145 12.8845 12.8845 13.0752 13.0752 13.5133 13.5133 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 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 ( 4976 PWs) bands (ev): -15.9305 -15.9305 -15.9305 -15.9305 -15.9073 -15.9073 -15.9073 -15.9073 -13.0843 -13.0843 -13.0843 -13.0843 -12.9546 -12.9546 -12.9546 -12.9546 -12.8967 -12.8967 -12.8967 -12.8967 -9.7121 -9.7121 -9.7121 -9.7121 -5.5749 -5.5749 -5.5749 -5.5749 -1.6633 -1.6633 -1.6633 -1.6633 3.3282 3.3282 3.3282 3.3282 4.1787 4.1787 4.1787 4.1787 4.7834 4.7834 4.7834 4.7834 6.4888 6.4888 6.4888 6.4888 7.0679 7.0679 7.0679 7.0679 7.5360 7.5360 7.5360 7.5360 11.0826 11.0826 11.0826 11.0826 12.7301 12.7301 12.7301 12.7301 13.4898 13.4898 13.4898 13.4898 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 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 0.1616 ( 5004 PWs) bands (ev): -15.9305 -15.9305 -15.9305 -15.9305 -15.9074 -15.9074 -15.9074 -15.9074 -13.0843 -13.0843 -13.0843 -13.0843 -12.9548 -12.9548 -12.9548 -12.9548 -12.8967 -12.8967 -12.8967 -12.8967 -9.7117 -9.7117 -9.7117 -9.7117 -5.5782 -5.5782 -5.5782 -5.5782 -1.6578 -1.6578 -1.6578 -1.6578 3.4541 3.4541 3.4541 3.4541 4.1661 4.1661 4.1661 4.1661 4.5440 4.5440 4.5440 4.5440 6.6147 6.6147 6.6147 6.6147 7.0736 7.0736 7.0736 7.0736 7.5554 7.5554 7.5554 7.5554 11.0282 11.0282 11.0282 11.0282 12.6627 12.6627 12.6627 12.6627 13.4097 13.4097 13.4097 13.4097 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 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 ( 4982 PWs) bands (ev): -15.9516 -15.9516 -15.9137 -15.9137 -15.9121 -15.9121 -15.8963 -15.8963 -13.1384 -13.1384 -12.9831 -12.9831 -12.9546 -12.9546 -12.9325 -12.9325 -12.9199 -12.9199 -12.9056 -12.9056 -10.7289 -10.7289 -8.7942 -8.7942 -5.8769 -5.8769 -5.6693 -5.6693 -2.0717 -2.0717 -0.2232 -0.2232 2.5127 2.5127 3.4555 3.4555 4.5089 4.5089 4.9184 4.9184 5.3997 5.3997 5.5855 5.5855 6.1254 6.1254 6.1426 6.1426 6.7617 6.7617 7.1496 7.1496 7.3808 7.3808 7.5876 7.5876 10.2810 10.2810 10.9961 10.9961 12.2207 12.2207 13.0088 13.0088 13.3588 13.3588 13.9258 13.9258 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 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 0.1616 ( 5012 PWs) bands (ev): -15.9517 -15.9517 -15.9137 -15.9137 -15.9122 -15.9122 -15.8964 -15.8964 -13.1384 -13.1384 -12.9833 -12.9833 -12.9546 -12.9546 -12.9325 -12.9325 -12.9200 -12.9200 -12.9057 -12.9057 -10.7280 -10.7280 -8.7942 -8.7942 -5.9658 -5.9658 -5.5759 -5.5759 -2.0439 -2.0439 -0.2785 -0.2785 2.4969 2.4969 3.4734 3.4734 4.4498 4.4498 4.8334 4.8334 5.3789 5.3789 6.0189 6.0189 6.1500 6.1500 6.3256 6.3256 6.6839 6.6839 7.0295 7.0295 7.1526 7.1526 7.4962 7.4962 10.2521 10.2521 10.9839 10.9839 12.2561 12.2561 12.9271 12.9271 13.2738 13.2738 13.8632 13.8632 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 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 ( 4996 PWs) bands (ev): -15.9512 -15.9512 -15.9225 -15.9225 -15.9064 -15.9064 -15.8939 -15.8939 -13.1379 -13.1379 -13.0339 -13.0339 -12.9473 -12.9473 -12.9345 -12.9345 -12.9060 -12.9060 -12.9017 -12.9017 -10.2472 -10.2472 -9.1007 -9.1007 -5.6848 -5.6848 -5.5404 -5.5404 -2.1622 -2.1622 -1.0172 -1.0172 2.5143 2.5143 3.6353 3.6353 4.0563 4.0563 4.5385 4.5385 5.0997 5.0997 5.5566 5.5566 6.1076 6.1076 6.3052 6.3052 6.7015 6.7015 7.0756 7.0756 7.2793 7.2793 7.3625 7.3625 10.5375 10.5375 11.4795 11.4795 12.4918 12.4918 12.9751 12.9751 13.3175 13.3175 13.8081 13.8081 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 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 0.1616 ( 4985 PWs) bands (ev): -15.9512 -15.9512 -15.9225 -15.9225 -15.9064 -15.9064 -15.8938 -15.8938 -13.1378 -13.1378 -13.0340 -13.0340 -12.9473 -12.9473 -12.9345 -12.9345 -12.9059 -12.9059 -12.9017 -12.9017 -10.2465 -10.2465 -9.1006 -9.1006 -5.7315 -5.7315 -5.4971 -5.4971 -2.1310 -2.1310 -1.0557 -1.0557 2.5635 2.5635 3.6748 3.6748 4.0566 4.0566 4.4285 4.4285 4.9624 4.9624 5.7995 5.7995 6.0968 6.0968 6.3957 6.3957 6.6177 6.6177 6.9010 6.9010 7.2905 7.2905 7.4684 7.4684 10.4010 10.4010 11.5068 11.5068 12.3324 12.3324 12.9591 12.9591 13.3779 13.3779 13.8147 13.8147 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 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 ( 5004 PWs) bands (ev): -15.9472 -15.9472 -15.9299 -15.9299 -15.9007 -15.9007 -15.8968 -15.8968 -13.1271 -13.1271 -13.0672 -13.0672 -12.9424 -12.9424 -12.9392 -12.9392 -12.9011 -12.9011 -12.8946 -12.8946 -9.6469 -9.6469 -9.6211 -9.6211 -5.5300 -5.5300 -5.5269 -5.5269 -1.8121 -1.8121 -1.8083 -1.8083 2.7116 2.7116 3.0402 3.0402 4.4675 4.4675 4.4852 4.4852 5.0534 5.0534 5.2741 5.2741 6.4274 6.4274 6.4868 6.4868 6.7301 6.7301 6.7779 6.7779 6.9625 6.9625 7.0757 7.0757 10.8474 10.8474 11.4770 11.4770 12.7119 12.7119 12.7952 12.7952 13.3945 13.3945 14.1504 14.1504 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 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 0.1616 ( 4990 PWs) bands (ev): -15.9471 -15.9471 -15.9298 -15.9298 -15.9007 -15.9007 -15.8967 -15.8967 -13.1269 -13.1269 -13.0673 -13.0673 -12.9424 -12.9424 -12.9392 -12.9392 -12.9009 -12.9009 -12.8946 -12.8946 -9.6465 -9.6465 -9.6207 -9.6207 -5.5323 -5.5323 -5.5293 -5.5293 -1.8121 -1.8121 -1.8084 -1.8084 2.8077 2.8077 3.1472 3.1472 4.3023 4.3023 4.3476 4.3476 5.0904 5.0904 5.3189 5.3189 6.1140 6.1140 6.3380 6.3380 6.6412 6.6412 6.8522 6.8522 7.2582 7.2582 7.4086 7.4086 10.6551 10.6551 11.2609 11.2609 12.6267 12.6267 12.8324 12.8324 13.5159 13.5159 14.1586 14.1586 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 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 ( 4992 PWs) bands (ev): -15.9563 -15.9563 -15.9342 -15.9342 -15.8972 -15.8972 -15.8854 -15.8854 -13.1482 -13.1482 -13.0719 -13.0719 -12.9336 -12.9336 -12.9138 -12.9138 -12.9023 -12.9023 -12.8977 -12.8977 -9.8845 -9.8845 -9.1903 -9.1903 -5.5425 -5.5425 -5.4463 -5.4463 -2.3284 -2.3284 -1.5965 -1.5965 2.3996 2.3996 3.4548 3.4548 3.8029 3.8029 4.5355 4.5355 5.3050 5.3050 5.8061 5.8061 6.0412 6.0412 6.3206 6.3206 6.4096 6.4096 6.6339 6.6339 6.7702 6.7702 7.0695 7.0695 10.5685 10.5685 11.3677 11.3677 12.5099 12.5099 12.8959 12.8959 13.7631 13.7631 14.2589 14.2589 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 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 0.1616 ( 4980 PWs) bands (ev): -15.9562 -15.9562 -15.9342 -15.9342 -15.8971 -15.8971 -15.8853 -15.8853 -13.1481 -13.1481 -13.0720 -13.0720 -12.9335 -12.9335 -12.9137 -12.9137 -12.9022 -12.9022 -12.8977 -12.8977 -9.8841 -9.8841 -9.1902 -9.1902 -5.5639 -5.5639 -5.4271 -5.4271 -2.3163 -2.3163 -1.6177 -1.6177 2.4606 2.4606 3.3745 3.3745 3.8863 3.8863 4.7423 4.7423 5.1527 5.1527 5.8315 5.8315 5.9303 5.9303 6.1938 6.1938 6.3909 6.3909 6.4155 6.4155 6.9547 6.9547 7.1961 7.1961 10.2741 10.2741 11.5810 11.5810 12.4260 12.4260 13.1234 13.1234 13.7212 13.7212 14.1339 14.1339 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 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 ( 4972 PWs) bands (ev): -15.9552 -15.9552 -15.9412 -15.9412 -15.8918 -15.8918 -15.8847 -15.8847 -13.1436 -13.1436 -13.0964 -13.0964 -12.9299 -12.9299 -12.9125 -12.9125 -12.8977 -12.8977 -12.8887 -12.8887 -9.4801 -9.4801 -9.4560 -9.4560 -5.4354 -5.4354 -5.4323 -5.4323 -2.1660 -2.1660 -2.1548 -2.1548 2.6303 2.6303 2.9503 2.9503 4.2178 4.2178 4.2811 4.2811 5.2955 5.2955 5.4938 5.4938 6.1983 6.1983 6.2273 6.2273 6.4655 6.4655 6.5220 6.5220 6.7540 6.7540 6.7891 6.7891 10.6714 10.6714 11.1080 11.1080 12.6969 12.6969 12.7608 12.7608 13.8244 13.8244 14.3813 14.3813 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 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 0.1616 ( 4978 PWs) bands (ev): -15.9552 -15.9552 -15.9412 -15.9412 -15.8918 -15.8918 -15.8847 -15.8847 -13.1435 -13.1435 -13.0965 -13.0965 -12.9299 -12.9299 -12.9125 -12.9125 -12.8978 -12.8978 -12.8888 -12.8888 -9.4800 -9.4800 -9.4558 -9.4558 -5.4355 -5.4355 -5.4324 -5.4324 -2.1726 -2.1726 -2.1614 -2.1614 2.6586 2.6586 2.9584 2.9584 4.3502 4.3502 4.3643 4.3643 5.4479 5.4479 5.6342 5.6342 5.8211 5.8211 5.9113 5.9113 6.3549 6.3549 6.3915 6.3915 6.8503 6.8503 6.9084 6.9084 10.6777 10.6777 11.1881 11.1881 12.7042 12.7042 13.0592 13.0592 13.7606 13.7606 14.1147 14.1147 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 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 ( 4968 PWs) bands (ev): -15.9516 -15.9516 -15.9516 -15.9516 -15.8846 -15.8846 -15.8846 -15.8846 -13.1293 -13.1293 -13.1293 -13.1293 -12.9196 -12.9196 -12.9196 -12.9196 -12.8843 -12.8843 -12.8843 -12.8843 -9.3795 -9.3795 -9.3795 -9.3795 -5.3858 -5.3858 -5.3858 -5.3858 -2.3566 -2.3566 -2.3566 -2.3566 2.9760 2.9760 2.9760 2.9760 4.2534 4.2534 4.2534 4.2534 4.5938 4.5938 4.5938 4.5938 6.4446 6.4446 6.4446 6.4446 6.5394 6.5394 6.5394 6.5394 6.8578 6.8578 6.8578 6.8578 10.6029 10.6029 10.6029 10.6029 12.7380 12.7380 12.7380 12.7380 14.1086 14.1086 14.1086 14.1086 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 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 0.1616 ( 5008 PWs) bands (ev): -15.9517 -15.9517 -15.9517 -15.9517 -15.8847 -15.8847 -15.8847 -15.8847 -13.1294 -13.1294 -13.1294 -13.1294 -12.9196 -12.9196 -12.9196 -12.9196 -12.8845 -12.8845 -12.8845 -12.8845 -9.3794 -9.3794 -9.3794 -9.3794 -5.3847 -5.3847 -5.3847 -5.3847 -2.3647 -2.3647 -2.3647 -2.3647 2.9008 2.9008 2.9008 2.9008 4.3804 4.3804 4.3804 4.3804 5.0016 5.0016 5.0016 5.0016 5.9826 5.9826 5.9826 5.9826 6.5361 6.5361 6.5361 6.5361 6.6037 6.6037 6.6037 6.6037 10.9832 10.9832 10.9832 10.9832 12.9170 12.9170 12.9170 12.9170 13.7568 13.7568 13.7568 13.7568 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 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 9.1769 ev ! total energy = -434.18416424 Ry Harris-Foulkes estimate = -434.18416424 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.43675959 Ry hartree contribution = 144.63511243 Ry xc contribution = -96.92966051 Ry ewald contribution = -258.45285656 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiBrO.save init_run : 1.01s CPU 1.11s WALL ( 1 calls) electrons : 26.54s CPU 27.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 21.90s CPU 22.33s WALL ( 10 calls) sum_band : 3.81s CPU 4.17s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.74s CPU 1.16s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 420 calls) cegterg : 21.07s CPU 21.45s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.52s WALL ( 200 calls) addusdens : 0.52s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 12.72s CPU 13.04s WALL ( 766 calls) s_psi : 0.71s CPU 0.73s WALL ( 766 calls) g_psi : 0.04s CPU 0.04s WALL ( 546 calls) cdiaghg : 5.56s CPU 5.51s WALL ( 746 calls) cegterg:over : 0.95s CPU 0.90s WALL ( 546 calls) cegterg:upda : 0.60s CPU 0.70s WALL ( 546 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 200 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 746 calls) cdiaghg:inve : 0.18s CPU 0.20s WALL ( 746 calls) cdiaghg:para : 0.34s CPU 0.35s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 10.92s CPU 11.16s WALL ( 766 calls) h_psi:vnl : 1.74s CPU 1.81s WALL ( 766 calls) add_vuspsi : 0.79s CPU 0.86s WALL ( 766 calls) General routines calbec : 1.28s CPU 1.28s WALL ( 966 calls) fft : 0.14s CPU 0.14s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 11.88s CPU 12.12s WALL ( 168760 calls) interpolate : 0.05s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 4.88s CPU 5.15s WALL ( 169169 calls) PWSCF : 30.43s CPU 32.60s WALL This run was terminated on: 14:23:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=