Program PWSCF v.5.1.1 starts on 22Jul2015 at 3:55:50 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 30 8 2030 1000 150 Max 50 31 9 2033 1027 155 Sum 3125 1941 553 130003 65117 9843 bravais-lattice index = 14 lattice parameter (alat) = 11.0832 a.u. unit-cell volume = 1361.4464 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.083243 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Bi 5.00 208.98040 Bi( 1.00) 24 Sym. Ops. (no 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -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 ) ( 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 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 130003 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 65117 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 272, 124) NL pseudopotentials 0.48 Mb ( 136, 232) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 2031) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 272, 496) Each subspace H/S matrix 3.75 Mb ( 496, 496) Each matrix 0.88 Mb ( 232, 2, 124) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99656, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.5 secs total energy = -629.16673925 Ry Harris-Foulkes estimate = -630.88420870 Ry estimated scf accuracy < 3.94551607 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -629.64745688 Ry Harris-Foulkes estimate = -629.73616233 Ry estimated scf accuracy < 0.27108814 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.3 total cpu time spent up to now is 17.7 secs total energy = -629.63854309 Ry Harris-Foulkes estimate = -629.66738907 Ry estimated scf accuracy < 0.07513180 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.4 total cpu time spent up to now is 22.3 secs total energy = -629.64497127 Ry Harris-Foulkes estimate = -629.64538008 Ry estimated scf accuracy < 0.00438550 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 5.0 total cpu time spent up to now is 29.4 secs total energy = -629.64592497 Ry Harris-Foulkes estimate = -629.64557612 Ry estimated scf accuracy < 0.00046065 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -629.64601738 Ry Harris-Foulkes estimate = -629.64596332 Ry estimated scf accuracy < 0.00012073 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37.9 secs total energy = -629.64603952 Ry Harris-Foulkes estimate = -629.64604116 Ry estimated scf accuracy < 0.00003362 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.1 secs total energy = -629.64604359 Ry Harris-Foulkes estimate = -629.64604363 Ry estimated scf accuracy < 0.00000144 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.7 total cpu time spent up to now is 48.8 secs total energy = -629.64604413 Ry Harris-Foulkes estimate = -629.64604411 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 53.5 secs total energy = -629.64604416 Ry Harris-Foulkes estimate = -629.64604415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -18.0802 -18.0802 -17.0632 -17.0632 -16.9088 -16.9088 -16.9088 -16.9088 -16.1085 -16.1085 -15.9732 -15.9732 -15.9732 -15.9732 -15.2190 -15.2190 -14.5706 -14.5706 -14.5706 -14.5706 -14.5706 -14.5706 -14.3059 -14.3059 -4.5032 -4.5032 -4.5032 -4.5032 -4.5005 -4.5005 -2.9639 -2.9639 -0.4893 -0.4893 -0.4893 -0.4893 -0.2895 -0.2895 -0.2515 -0.2515 -0.0293 -0.0293 -0.0293 -0.0293 1.3777 1.3777 1.5033 1.5033 1.5033 1.5033 1.6809 1.6809 1.6964 1.6964 1.6964 1.6964 2.4660 2.4660 2.5103 2.5103 2.5103 2.5103 2.7177 2.7177 2.7177 2.7177 2.7512 2.7512 3.1503 3.1503 3.1503 3.1503 3.1560 3.1560 3.2196 3.2196 3.2638 3.2638 3.2638 3.2638 3.4285 3.4285 3.4991 3.4991 3.4991 3.4991 3.5714 3.5714 3.8765 3.8765 3.8765 3.8765 4.6035 4.6035 4.6189 4.6189 4.6189 4.6189 4.6572 4.6572 4.6572 4.6572 4.6671 4.6671 8.1968 8.1968 8.2172 8.2172 8.2172 8.2172 8.3291 8.3291 10.8103 10.8103 10.8148 10.8148 10.8148 10.8148 11.1873 11.1873 11.1873 11.1873 11.9494 11.9494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8165 PWs) bands (ev): -18.0654 -18.0654 -17.0452 -17.0452 -16.9378 -16.9378 -16.9002 -16.9002 -16.1067 -16.1067 -15.9901 -15.9901 -15.9841 -15.9841 -15.2332 -15.2332 -14.5700 -14.5700 -14.5700 -14.5700 -14.5246 -14.5246 -14.3363 -14.3363 -4.5681 -4.5681 -4.5668 -4.5668 -4.3091 -4.3091 -3.2210 -3.2210 -0.4292 -0.4292 -0.3212 -0.3212 -0.1777 -0.1777 0.0323 0.0323 0.1882 0.1882 0.2538 0.2538 1.2282 1.2282 1.3022 1.3022 1.4167 1.4167 1.5616 1.5616 1.5864 1.5864 1.8007 1.8007 1.9243 1.9243 2.2565 2.2565 2.4490 2.4490 2.4918 2.4918 2.5848 2.5848 2.6808 2.6808 2.7016 2.7016 2.9290 2.9290 3.0813 3.0813 3.0864 3.0864 3.4629 3.4629 3.4754 3.4754 3.7690 3.7690 3.7881 3.7881 3.9176 3.9176 4.0722 4.0722 4.0855 4.0855 4.1875 4.1875 4.5528 4.5528 4.5707 4.5707 4.5942 4.5942 4.6234 4.6234 4.6914 4.6914 4.6923 4.6923 7.8749 7.8749 8.1208 8.1208 8.2796 8.2796 8.2884 8.2884 10.6221 10.6221 10.6864 10.6864 10.7277 10.7277 10.7676 10.7676 11.3053 11.3053 11.6410 11.6413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8136 PWs) bands (ev): -18.0501 -18.0501 -17.0050 -17.0050 -16.9895 -16.9895 -16.8915 -16.8915 -16.1058 -16.1058 -16.0057 -16.0057 -15.9953 -15.9953 -15.2467 -15.2467 -14.5693 -14.5693 -14.5693 -14.5693 -14.4497 -14.4497 -14.3966 -14.3966 -4.6294 -4.6294 -4.6288 -4.6288 -3.9104 -3.9104 -3.6790 -3.6790 -0.3069 -0.3069 -0.1989 -0.1989 0.1302 0.1302 0.3794 0.3794 0.5044 0.5044 0.6051 0.6051 0.8854 0.8854 0.9781 0.9781 1.1768 1.1768 1.2145 1.2145 1.5911 1.5911 1.6176 1.6176 1.9333 1.9333 2.2086 2.2086 2.3332 2.3332 2.4547 2.4547 2.4892 2.4892 2.6188 2.6188 2.6406 2.6406 2.6979 2.6979 2.8766 2.8766 2.8892 2.8892 3.4485 3.4485 3.4645 3.4645 4.1788 4.1788 4.2314 4.2314 4.3080 4.3080 4.3486 4.3486 4.3701 4.3701 4.3782 4.3782 4.4081 4.4081 4.4388 4.4388 4.5444 4.5444 4.7074 4.7074 4.7262 4.7262 4.7271 4.7271 7.6027 7.6027 7.7010 7.7010 8.3435 8.3435 8.3513 8.3513 10.4014 10.4014 10.4607 10.4607 10.6684 10.6684 10.6813 10.6813 11.2927 11.2927 11.2957 11.2957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8142 PWs) bands (ev): -18.0517 -18.0517 -17.0285 -17.0282 -16.9442 -16.9424 -16.9120 -16.9099 -16.1029 -16.1022 -16.0043 -16.0030 -16.0011 -15.9990 -15.2491 -15.2490 -14.5626 -14.5626 -14.5314 -14.5312 -14.5284 -14.5283 -14.3632 -14.3632 -4.5778 -4.5776 -4.4032 -4.4020 -4.3951 -4.3937 -3.4464 -3.4463 -0.3419 -0.3014 -0.2420 -0.2008 -0.0844 -0.0058 0.1626 0.2051 0.3644 0.4222 0.4347 0.5117 1.1096 1.1275 1.2273 1.2530 1.2541 1.2875 1.4111 1.4155 1.5932 1.6035 1.7364 1.7472 1.7701 1.7985 1.9405 1.9748 2.4059 2.4075 2.4889 2.4948 2.5686 2.5722 2.6529 2.6612 2.7926 2.8113 2.9110 2.9158 3.0404 3.0429 3.1966 3.2059 3.3483 3.3613 3.4695 3.4726 3.8505 3.8535 4.0244 4.0275 4.0428 4.0474 4.0765 4.0776 4.1838 4.1905 4.4532 4.4537 4.5230 4.5271 4.5337 4.5424 4.5541 4.5692 4.5709 4.5720 4.6065 4.6250 4.6352 4.6455 7.9661 7.9886 7.9956 8.0614 8.0659 8.1154 8.3084 8.3167 10.5083 10.5265 10.5269 10.5610 10.5845 10.6145 10.6674 10.6818 11.2000 11.2022 11.3821 11.3831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8122 PWs) bands (ev): -18.0376 -18.0376 -16.9913 -16.9913 -16.9839 -16.9822 -16.9085 -16.9066 -16.0998 -16.0984 -16.0192 -16.0192 -16.0142 -16.0128 -15.2643 -15.2642 -14.5503 -14.5503 -14.5402 -14.5402 -14.4647 -14.4647 -14.4160 -14.4160 -4.5601 -4.5599 -4.5114 -4.5113 -4.0538 -4.0534 -3.8430 -3.8429 -0.1983 -0.1811 -0.1023 -0.0738 0.0938 0.1746 0.4549 0.5097 0.5680 0.6243 0.6937 0.7626 0.8873 0.9033 0.9911 1.0234 1.0495 1.0717 1.1984 1.2218 1.5221 1.5577 1.6210 1.6335 1.6692 1.6693 2.0940 2.1032 2.3167 2.3280 2.5230 2.5343 2.6018 2.6033 2.6103 2.6155 2.7639 2.7672 2.8681 2.8813 3.0247 3.0257 3.0959 3.1007 3.2783 3.2792 3.4599 3.4610 4.1624 4.1655 4.2310 4.2320 4.2606 4.2664 4.2897 4.2987 4.3137 4.3203 4.3797 4.3875 4.4178 4.4277 4.4280 4.4422 4.4933 4.4949 4.5612 4.5643 4.5884 4.5899 4.6129 4.6225 7.7750 7.7774 7.8498 7.8570 8.2236 8.2319 8.2955 8.2990 10.3364 10.3410 10.3892 10.3912 10.5700 10.5714 10.6396 10.6523 11.1303 11.1340 11.1659 11.1753 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8116 PWs) bands (ev): -18.0247 -18.0247 -16.9771 -16.9771 -16.9769 -16.9769 -16.9236 -16.9236 -16.0923 -16.0923 -16.0325 -16.0325 -16.0323 -16.0323 -15.2813 -15.2813 -14.5166 -14.5166 -14.4946 -14.4946 -14.4944 -14.4944 -14.4526 -14.4526 -4.4129 -4.4129 -4.2725 -4.2725 -4.2680 -4.2680 -4.1265 -4.1265 0.0014 0.0014 0.0097 0.0097 0.1546 0.1546 0.6142 0.6142 0.6406 0.6406 0.8436 0.8436 0.8602 0.8602 0.9558 0.9558 0.9796 0.9796 1.2298 1.2298 1.2796 1.2796 1.6575 1.6575 1.6629 1.6629 2.1853 2.1853 2.3521 2.3521 2.4874 2.4874 2.5010 2.5010 2.5977 2.5977 2.6034 2.6034 3.2166 3.2166 3.2622 3.2622 3.3601 3.3601 3.3692 3.3692 3.5423 3.5423 4.1773 4.1773 4.2051 4.2051 4.2158 4.2158 4.2248 4.2248 4.2441 4.2441 4.2980 4.2980 4.3014 4.3014 4.3283 4.3283 4.4291 4.4291 4.4639 4.4639 4.4904 4.4904 4.4934 4.4934 7.9703 7.9703 8.0187 8.0187 8.1123 8.1123 8.1560 8.1560 10.3271 10.3271 10.3607 10.3607 10.5061 10.5061 10.5248 10.5248 11.0270 11.0270 11.0836 11.0868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8129 PWs) bands (ev): -18.0391 -18.0391 -17.0128 -17.0128 -16.9352 -16.9335 -16.9335 -16.9315 -16.0955 -16.0955 -16.0183 -16.0167 -16.0167 -16.0155 -15.2663 -15.2663 -14.5306 -14.5305 -14.5305 -14.5304 -14.5258 -14.5258 -14.3863 -14.3863 -4.4411 -4.4411 -4.4335 -4.4310 -4.4310 -4.4302 -3.6345 -3.6345 -0.2588 -0.1723 -0.1723 -0.1347 0.0696 0.0696 0.3003 0.3003 0.5870 0.5870 0.6070 0.7026 1.1074 1.1074 1.1665 1.2029 1.2643 1.2643 1.3105 1.3105 1.5225 1.5225 1.5801 1.5937 1.7991 1.8494 1.8494 1.8668 2.2917 2.2917 2.3244 2.3366 2.4351 2.4351 2.6686 2.6686 2.9466 2.9466 2.9533 2.9605 2.9776 2.9776 3.3166 3.3166 3.3364 3.3364 3.3426 3.3662 4.0335 4.0335 4.1238 4.1267 4.1571 4.1571 4.1818 4.1818 4.2124 4.2126 4.4940 4.4998 4.4998 4.5107 4.5107 4.5126 4.5340 4.5340 4.5588 4.5588 4.5662 4.5739 4.5739 4.5771 7.9596 7.9596 8.0311 8.0716 8.0716 8.1416 8.1416 8.1775 10.4344 10.4477 10.4477 10.4829 10.4829 10.5319 10.5319 10.5503 11.0593 11.0595 11.3271 11.3365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8124 PWs) bands (ev): -18.0261 -18.0260 -16.9789 -16.9789 -16.9754 -16.9736 -16.9242 -16.9223 -16.0895 -16.0881 -16.0336 -16.0334 -16.0306 -16.0293 -15.2832 -15.2831 -14.5297 -14.5297 -14.5265 -14.5265 -14.4742 -14.4742 -14.4310 -14.4309 -4.4732 -4.4717 -4.4683 -4.4666 -4.1456 -4.1453 -3.9651 -3.9650 -0.1213 -0.0680 -0.0012 0.0009 0.1262 0.2057 0.5855 0.5946 0.7061 0.7340 0.7789 0.8361 0.9324 0.9437 1.0491 1.0689 1.1145 1.1275 1.2403 1.2566 1.3565 1.3848 1.5895 1.6007 1.7143 1.7420 2.0482 2.0689 2.2078 2.2156 2.2789 2.2812 2.3231 2.3483 2.5190 2.5353 2.7875 2.7987 2.9487 2.9563 3.1636 3.1755 3.2384 3.2471 3.3049 3.3175 3.4385 3.4522 4.2582 4.2657 4.2764 4.2821 4.3035 4.3043 4.3133 4.3298 4.3463 4.3550 4.3656 4.3732 4.4130 4.4161 4.4475 4.4495 4.4566 4.4610 4.4894 4.4985 4.5381 4.5545 4.5651 4.5753 7.8414 7.8414 7.8996 7.9049 8.1244 8.1335 8.1880 8.1942 10.3040 10.3077 10.3217 10.3313 10.4489 10.4580 10.5112 10.5269 11.0790 11.0843 11.0874 11.0903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8140 PWs) bands (ev): -18.0142 -18.0142 -16.9661 -16.9661 -16.9659 -16.9659 -16.9390 -16.9390 -16.0779 -16.0779 -16.0476 -16.0476 -16.0474 -16.0474 -15.3020 -15.3020 -14.5064 -14.5064 -14.4937 -14.4937 -14.4935 -14.4935 -14.4582 -14.4582 -4.3786 -4.3786 -4.2873 -4.2873 -4.2842 -4.2842 -4.1792 -4.1792 0.0482 0.0482 0.1099 0.1099 0.2134 0.2134 0.6994 0.6994 0.7860 0.7860 0.9527 0.9527 0.9778 0.9778 1.0229 1.0229 1.0665 1.0665 1.3181 1.3181 1.3736 1.3736 1.4139 1.4139 1.8127 1.8127 2.0007 2.0007 2.1675 2.1675 2.1761 2.1761 2.2290 2.2290 2.4543 2.4543 2.4740 2.4740 2.8379 2.8379 3.4089 3.4089 3.4722 3.4722 3.4779 3.4779 3.5362 3.5362 4.2983 4.2983 4.3136 4.3136 4.3212 4.3212 4.3334 4.3334 4.3544 4.3544 4.3648 4.3648 4.3810 4.3810 4.3988 4.3988 4.4343 4.4343 4.4677 4.4677 4.4876 4.4876 4.5000 4.5000 7.9188 7.9188 7.9502 7.9502 8.0077 8.0077 8.0408 8.0408 10.2665 10.2665 10.2826 10.2826 10.3657 10.3657 10.3721 10.3721 11.0168 11.0168 11.0216 11.0216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8144 PWs) bands (ev): -18.0033 -18.0033 -16.9549 -16.9549 -16.9545 -16.9545 -16.9545 -16.9545 -16.0630 -16.0630 -16.0630 -16.0630 -16.0627 -16.0627 -15.3232 -15.3232 -14.4927 -14.4927 -14.4927 -14.4927 -14.4927 -14.4927 -14.4675 -14.4675 -4.3019 -4.3019 -4.3007 -4.3007 -4.3007 -4.3007 -4.2748 -4.2748 0.1968 0.1968 0.1968 0.1968 0.2934 0.2934 0.8257 0.8257 0.8257 0.8257 0.9829 0.9829 1.1110 1.1110 1.1666 1.1666 1.1666 1.1666 1.3855 1.3855 1.4179 1.4179 1.4179 1.4179 1.7712 1.7712 1.8253 1.8253 1.8253 1.8253 2.0559 2.0559 2.0559 2.0559 2.3688 2.3688 2.3688 2.3688 2.3989 2.3989 3.4975 3.4975 3.5539 3.5539 3.5622 3.5622 3.5622 3.5622 4.3875 4.3875 4.4016 4.4016 4.4225 4.4225 4.4225 4.4225 4.4304 4.4304 4.4380 4.4380 4.4380 4.4380 4.4681 4.4681 4.4681 4.4681 4.4768 4.4768 4.4867 4.4867 4.4867 4.4867 7.8631 7.8631 7.8802 7.8802 7.8861 7.8861 7.8861 7.8861 10.1973 10.1973 10.2059 10.2059 10.2059 10.2059 10.2212 10.2212 10.9877 10.9878 10.9880 10.9888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3358 ev ! total energy = -629.64604417 Ry Harris-Foulkes estimate = -629.64604416 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.66469968 Ry hartree contribution = 200.22524272 Ry xc contribution = -125.75827347 Ry ewald contribution = -447.44831374 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiF3.save init_run : 1.77s CPU 2.45s WALL ( 1 calls) electrons : 53.73s CPU 55.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.76s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 46.41s CPU 47.50s WALL ( 11 calls) sum_band : 6.32s CPU 6.40s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 0.52s CPU 0.54s WALL ( 12 calls) mix_rho : 0.07s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 230 calls) cegterg : 45.66s CPU 46.73s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.27s WALL ( 110 calls) addusdens : 0.20s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 27.16s CPU 27.63s WALL ( 394 calls) s_psi : 1.61s CPU 1.62s WALL ( 394 calls) g_psi : 0.04s CPU 0.03s WALL ( 274 calls) cdiaghg : 12.97s CPU 12.92s WALL ( 384 calls) cegterg:over : 2.04s CPU 1.96s WALL ( 274 calls) cegterg:upda : 0.67s CPU 0.75s WALL ( 274 calls) cegterg:last : 0.42s CPU 0.45s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 24.19s CPU 24.45s WALL ( 394 calls) h_psi:vnl : 2.96s CPU 3.15s WALL ( 394 calls) add_vuspsi : 1.38s CPU 1.52s WALL ( 394 calls) General routines calbec : 2.20s CPU 2.26s WALL ( 504 calls) fft : 0.21s CPU 0.27s WALL ( 356 calls) ffts : 0.06s CPU 0.04s WALL ( 92 calls) fftw : 29.10s CPU 28.74s WALL ( 159280 calls) interpolate : 0.10s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 27.99s CPU 22.58s WALL ( 159728 calls) PWSCF : 0m60.00s CPU 1m 5.91s WALL This run was terminated on: 3:56:56 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=