Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:15:34 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 34 9 3580 1248 187 Max 69 35 10 3586 1276 192 Sum 4905 2449 681 257943 91047 13613 bravais-lattice index = 14 lattice parameter (alat) = 11.6086 a.u. unit-cell volume = 1564.3649 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 57.0000 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)= 11.608587 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 257943 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 328, 182) NL pseudopotentials 1.02 Mb ( 164, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3582) G-vector shells 0.01 Mb ( 902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.64 Mb ( 328, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.27 Mb ( 408, 2, 182) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 151.99583, renormalised to 152.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 1.3 total cpu time spent up to now is 49.6 secs total energy = -1603.61325240 Ry Harris-Foulkes estimate = -1604.22039722 Ry estimated scf accuracy < 0.82488662 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 3.5 total cpu time spent up to now is 73.9 secs total energy = -1603.43834377 Ry Harris-Foulkes estimate = -1604.63621602 Ry estimated scf accuracy < 3.20844118 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 2.2 total cpu time spent up to now is 96.6 secs total energy = -1604.01088431 Ry Harris-Foulkes estimate = -1604.03651477 Ry estimated scf accuracy < 0.05944504 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 3.4 total cpu time spent up to now is 121.8 secs total energy = -1604.02345379 Ry Harris-Foulkes estimate = -1604.02892950 Ry estimated scf accuracy < 0.01113719 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 144.4 secs total energy = -1604.02595303 Ry Harris-Foulkes estimate = -1604.02616029 Ry estimated scf accuracy < 0.00045832 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 163.5 secs total energy = -1604.02605896 Ry Harris-Foulkes estimate = -1604.02606210 Ry estimated scf accuracy < 0.00001255 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 185.7 secs total energy = -1604.02606161 Ry Harris-Foulkes estimate = -1604.02606168 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.2 total cpu time spent up to now is 206.3 secs total energy = -1604.02606171 Ry Harris-Foulkes estimate = -1604.02606171 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 225.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11363 PWs) bands (ev): -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -43.4700 -43.4700 -43.4698 -43.4698 -43.4698 -43.4698 -43.4696 -43.4696 -30.0241 -30.0241 -30.0241 -30.0241 -30.0215 -30.0215 -30.0215 -30.0215 -29.9476 -29.9476 -29.9460 -29.9460 -29.9453 -29.9453 -29.9453 -29.9453 -9.1795 -9.1795 -9.1752 -9.1752 -9.1752 -9.1752 -9.1703 -9.1703 -9.0581 -9.0581 -9.0581 -9.0581 -9.0464 -9.0464 -9.0464 -9.0464 -6.2792 -6.2792 -6.2684 -6.2684 -6.2592 -6.2592 -6.2592 -6.2592 -6.1638 -6.1638 -6.1638 -6.1638 -6.1240 -6.1240 -6.1240 -6.1240 -6.1045 -6.1045 -6.0681 -6.0681 -6.0563 -6.0563 -6.0563 -6.0563 -0.4452 -0.4452 0.8023 0.8023 0.8067 0.8067 0.8067 0.8067 4.4544 4.4544 4.5285 4.5285 4.5285 4.5285 5.0589 5.0589 8.6357 8.6357 8.6357 8.6357 8.8062 8.8062 9.3183 9.3183 9.4566 9.4566 9.4566 9.4566 9.7424 9.7424 9.7424 9.7424 10.0059 10.0059 10.0958 10.0958 10.0958 10.0958 10.4566 10.4566 11.0870 11.0870 11.0870 11.0870 11.1599 11.1599 11.7582 11.7582 11.7582 11.7582 12.2586 12.2586 12.6239 12.6239 12.6239 12.6239 12.6702 12.6702 12.7190 12.7190 12.7190 12.7190 13.1607 13.1607 13.2197 13.2197 13.2197 13.2197 13.6495 13.6495 13.6495 13.6495 13.7216 13.7216 13.9371 13.9371 13.9371 13.9371 13.9459 13.9459 16.0563 16.0563 16.0563 16.0563 16.2280 16.2280 16.6458 16.6458 18.2281 18.2281 18.2281 18.2281 18.3684 18.3684 19.0336 19.0336 19.5805 19.5805 19.5805 19.5805 19.9982 19.9982 19.9982 19.9982 20.4874 20.4874 20.9121 20.9121 21.4262 21.4262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11364 PWs) bands (ev): -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -43.4700 -43.4699 -43.4698 -43.4698 -43.4698 -43.4697 -43.4695 -43.4695 -30.0244 -30.0243 -30.0235 -30.0234 -30.0218 -30.0218 -30.0217 -30.0217 -29.9475 -29.9472 -29.9461 -29.9461 -29.9459 -29.9455 -29.9451 -29.9450 -9.1798 -9.1785 -9.1768 -9.1760 -9.1750 -9.1733 -9.1727 -9.1699 -9.0575 -9.0575 -9.0572 -9.0568 -9.0507 -9.0502 -9.0440 -9.0437 -6.2847 -6.2780 -6.2708 -6.2652 -6.2637 -6.2613 -6.2585 -6.2562 -6.1666 -6.1654 -6.1566 -6.1558 -6.1333 -6.1317 -6.1214 -6.1195 -6.1010 -6.0971 -6.0729 -6.0706 -6.0662 -6.0586 -6.0525 -6.0486 -0.2730 -0.2726 0.5940 0.5942 0.8589 0.8598 0.8933 0.8962 4.1155 4.1659 4.4295 4.4761 4.7291 4.8020 4.8455 4.8851 8.5377 8.5514 8.6185 8.6461 8.7748 8.8300 9.0533 9.0856 9.3075 9.3608 9.3863 9.4676 9.5733 9.6432 9.7981 9.8039 9.9664 10.0231 10.0468 10.1265 10.1549 10.2131 10.4416 10.4821 10.7681 11.1045 11.2929 11.3945 11.5266 11.5990 11.8716 11.9642 12.0699 12.1153 12.1417 12.2115 12.2579 12.2716 12.6029 12.6295 12.6480 12.6929 12.8676 12.8939 12.9668 12.9752 13.0881 13.1356 13.2772 13.3697 13.4045 13.4334 13.4414 13.6089 13.6813 13.7382 13.8801 13.9043 14.0292 14.0449 14.1684 14.3147 14.4389 14.4454 15.9779 16.0223 16.2138 16.2468 16.3437 16.3628 17.0983 17.1454 17.7013 17.7105 17.8289 17.9065 18.2927 18.3447 18.4033 18.5000 18.7766 18.8750 19.1361 19.2646 19.4925 19.5257 19.7238 19.8012 20.6407 20.7221 20.7911 20.8605 20.9333 21.0558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11380 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -43.4700 -43.4700 -43.4699 -43.4699 -43.4697 -43.4697 -43.4696 -43.4696 -30.0244 -30.0244 -30.0227 -30.0227 -30.0223 -30.0223 -30.0219 -30.0219 -29.9469 -29.9469 -29.9465 -29.9465 -29.9458 -29.9458 -29.9451 -29.9451 -9.1787 -9.1787 -9.1774 -9.1774 -9.1746 -9.1746 -9.1714 -9.1714 -9.0563 -9.0563 -9.0549 -9.0549 -9.0544 -9.0544 -9.0431 -9.0431 -6.2846 -6.2846 -6.2675 -6.2675 -6.2631 -6.2631 -6.2575 -6.2575 -6.1660 -6.1660 -6.1450 -6.1450 -6.1440 -6.1440 -6.1200 -6.1200 -6.0875 -6.0875 -6.0844 -6.0844 -6.0626 -6.0626 -6.0480 -6.0480 0.1588 0.1588 0.1596 0.1596 0.9281 0.9281 0.9301 0.9301 4.1159 4.1159 4.1695 4.1695 4.7893 4.7893 4.8538 4.8538 8.3914 8.3914 8.4130 8.4130 8.7773 8.7773 8.8563 8.8563 9.1503 9.1503 9.2580 9.2580 9.7335 9.7335 9.7887 9.7887 10.1570 10.1570 10.1774 10.1774 10.6559 10.6559 10.7108 10.7108 10.9732 10.9732 11.3107 11.3107 11.7177 11.7177 11.7982 11.7982 12.0439 12.0439 12.0769 12.0769 12.4751 12.4751 12.5534 12.5534 12.7386 12.7386 12.8718 12.8718 13.0874 13.0874 13.1325 13.1325 13.4046 13.4046 13.4167 13.4167 13.5871 13.5871 13.9465 13.9465 14.0749 14.0749 14.2600 14.2600 14.3580 14.3580 14.5896 14.5896 16.3530 16.3530 16.3899 16.3899 17.0742 17.0742 17.0871 17.0871 17.5537 17.5537 17.5712 17.5712 18.1767 18.1767 18.2639 18.2639 18.4821 18.4821 18.4897 18.4897 19.2210 19.2210 19.2392 19.2392 20.0542 20.0542 20.1863 20.1863 20.8816 20.8816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11350 PWs) bands (ev): -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -43.4700 -43.4699 -43.4698 -43.4698 -43.4698 -43.4697 -43.4696 -43.4695 -30.0243 -30.0243 -30.0232 -30.0232 -30.0221 -30.0221 -30.0217 -30.0216 -29.9474 -29.9470 -29.9462 -29.9461 -29.9460 -29.9457 -29.9451 -29.9450 -9.1799 -9.1779 -9.1779 -9.1762 -9.1741 -9.1739 -9.1734 -9.1702 -9.0581 -9.0578 -9.0555 -9.0554 -9.0512 -9.0509 -9.0439 -9.0438 -6.2855 -6.2807 -6.2713 -6.2696 -6.2648 -6.2589 -6.2575 -6.2566 -6.1649 -6.1638 -6.1529 -6.1526 -6.1357 -6.1353 -6.1226 -6.1209 -6.0977 -6.0916 -6.0761 -6.0721 -6.0663 -6.0599 -6.0525 -6.0485 -0.1105 -0.1090 0.6027 0.6050 0.7887 0.7938 0.9148 0.9224 3.9674 4.0012 4.3032 4.3440 4.6892 4.7478 4.7663 4.7860 8.3552 8.4853 8.5502 8.6118 8.7409 8.9174 9.0402 9.1028 9.2124 9.2809 9.3730 9.4361 9.5323 9.5683 9.7250 9.7789 9.9266 9.9914 10.0904 10.1944 10.2614 10.3201 10.4991 10.5517 10.9504 11.2422 11.3604 11.4579 11.5828 11.8045 11.9055 12.0260 12.1146 12.1864 12.2251 12.3097 12.4132 12.4657 12.6053 12.7052 12.7199 12.7928 12.8280 12.8880 12.9562 13.0652 13.1740 13.2196 13.3188 13.3642 13.4895 13.5743 13.6309 13.6687 13.6832 13.9055 13.9293 13.9984 14.0962 14.2021 14.2992 14.3275 14.4641 14.6514 16.0011 16.0531 16.1671 16.2932 16.4538 16.6711 17.1320 17.1929 17.4300 17.5129 17.5900 17.8584 18.0744 18.0883 18.3116 18.3974 18.5855 18.6923 18.6945 18.8678 19.0838 19.3284 19.7121 19.8083 20.2711 20.4999 20.5710 20.6832 20.7639 20.8525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11368 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -43.4699 -43.4699 -43.4699 -43.4699 -43.4697 -43.4697 -43.4696 -43.4696 -30.0242 -30.0242 -30.0231 -30.0231 -30.0222 -30.0222 -30.0219 -30.0219 -29.9469 -29.9469 -29.9465 -29.9465 -29.9458 -29.9458 -29.9451 -29.9451 -9.1792 -9.1792 -9.1771 -9.1771 -9.1746 -9.1746 -9.1717 -9.1717 -9.0575 -9.0575 -9.0554 -9.0554 -9.0513 -9.0513 -9.0440 -9.0440 -6.2843 -6.2843 -6.2736 -6.2736 -6.2606 -6.2606 -6.2573 -6.2573 -6.1628 -6.1628 -6.1474 -6.1474 -6.1405 -6.1405 -6.1232 -6.1232 -6.0874 -6.0874 -6.0810 -6.0810 -6.0626 -6.0626 -6.0505 -6.0505 0.2832 0.2832 0.2877 0.2877 0.8729 0.8729 0.8854 0.8854 3.9806 3.9806 4.0209 4.0209 4.6879 4.6879 4.7217 4.7217 8.4565 8.4565 8.5652 8.5652 8.7521 8.7521 8.7652 8.7652 9.0316 9.0316 9.2019 9.2019 9.6383 9.6383 9.7452 9.7452 10.1883 10.1883 10.2996 10.2996 10.5541 10.5541 10.6691 10.6691 11.2048 11.2048 11.5819 11.5819 11.6993 11.6993 11.9515 11.9515 12.2495 12.2495 12.3856 12.3856 12.4381 12.4381 12.6030 12.6030 12.7667 12.7667 12.8791 12.8791 13.0741 13.0741 13.1968 13.1968 13.4053 13.4053 13.5247 13.5247 13.7972 13.7972 13.9389 13.9389 14.0544 14.0544 14.2258 14.2258 14.4379 14.4379 14.7504 14.7504 16.2489 16.2489 16.3089 16.3089 16.6079 16.6079 16.8490 16.8490 17.3280 17.3280 17.4291 17.4291 17.9935 17.9935 18.1943 18.1943 18.5289 18.5289 18.9910 18.9910 19.2520 19.2520 19.5104 19.5104 20.1670 20.1670 20.3888 20.3888 20.6373 20.6380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11416 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5954 -76.5954 -76.5954 -76.5954 -43.4700 -43.4700 -43.4700 -43.4700 -43.4697 -43.4697 -43.4697 -43.4697 -30.0237 -30.0237 -30.0237 -30.0237 -30.0220 -30.0220 -30.0220 -30.0220 -29.9468 -29.9468 -29.9468 -29.9468 -29.9455 -29.9455 -29.9455 -29.9455 -9.1788 -9.1788 -9.1788 -9.1788 -9.1732 -9.1732 -9.1732 -9.1732 -9.0571 -9.0571 -9.0571 -9.0571 -9.0471 -9.0471 -9.0471 -9.0471 -6.2812 -6.2812 -6.2812 -6.2812 -6.2586 -6.2586 -6.2586 -6.2586 -6.1552 -6.1552 -6.1552 -6.1552 -6.1315 -6.1315 -6.1315 -6.1315 -6.0831 -6.0831 -6.0831 -6.0831 -6.0575 -6.0575 -6.0575 -6.0575 0.4814 0.4814 0.4814 0.4814 0.7588 0.7588 0.7588 0.7588 3.8388 3.8388 3.8388 3.8388 4.6451 4.6451 4.6451 4.6451 8.3573 8.3573 8.3573 8.3573 8.6078 8.6078 8.6078 8.6078 9.3305 9.3305 9.3305 9.3305 9.5724 9.5724 9.5724 9.5724 10.4648 10.4648 10.4648 10.4648 10.8369 10.8369 10.8369 10.8369 11.5464 11.5464 11.5464 11.5464 11.8244 11.8244 11.8244 11.8244 12.2217 12.2217 12.2217 12.2217 12.5498 12.5498 12.5498 12.5498 12.7832 12.7832 12.7832 12.7832 13.2579 13.2579 13.2579 13.2579 13.4436 13.4436 13.4436 13.4436 13.7259 13.7259 13.7259 13.7259 14.4088 14.4088 14.4088 14.4088 14.7417 14.7417 14.7417 14.7417 16.5599 16.5599 16.5599 16.5599 16.6325 16.6325 16.6325 16.6325 17.0585 17.0585 17.0585 17.0585 17.6779 17.6779 17.6779 17.6779 18.7649 18.7649 18.7649 18.7649 19.4277 19.4277 19.4277 19.4277 20.3230 20.3230 20.3230 20.3230 20.5908 20.5908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11371 PWs) bands (ev): -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -43.4700 -43.4699 -43.4699 -43.4698 -43.4698 -43.4697 -43.4696 -43.4696 -30.0243 -30.0241 -30.0233 -30.0230 -30.0225 -30.0225 -30.0216 -30.0214 -29.9474 -29.9470 -29.9463 -29.9461 -29.9458 -29.9458 -29.9453 -29.9450 -9.1801 -9.1786 -9.1776 -9.1760 -9.1753 -9.1747 -9.1728 -9.1705 -9.0592 -9.0584 -9.0540 -9.0530 -9.0517 -9.0516 -9.0444 -9.0441 -6.2860 -6.2817 -6.2738 -6.2709 -6.2663 -6.2641 -6.2558 -6.2532 -6.1643 -6.1580 -6.1527 -6.1484 -6.1405 -6.1342 -6.1266 -6.1220 -6.0953 -6.0876 -6.0780 -6.0701 -6.0670 -6.0624 -6.0539 -6.0495 0.0424 0.0437 0.6381 0.6448 0.7729 0.7798 0.8991 0.9038 3.8561 3.8797 4.1814 4.2061 4.5799 4.6218 4.6273 4.6365 8.3648 8.3888 8.4495 8.5408 8.6995 8.7950 9.0088 9.0149 9.1122 9.2108 9.4596 9.5326 9.6072 9.6786 9.7859 9.8621 9.8706 9.9052 10.1459 10.2046 10.2234 10.3574 10.7924 10.8277 11.3855 11.4169 11.5087 11.5525 11.7319 11.9729 11.9800 12.0227 12.1539 12.1847 12.2915 12.3503 12.4977 12.5532 12.5727 12.7315 12.7553 12.7783 12.8852 13.0280 13.0354 13.0648 13.1474 13.2131 13.2385 13.3946 13.4391 13.5032 13.5749 13.7057 13.7710 13.9237 14.0113 14.0899 14.1861 14.2017 14.2639 14.5089 14.5146 14.5231 15.9028 15.9944 16.3899 16.4123 16.7429 16.8636 17.0720 17.1240 17.1686 17.2794 17.7393 17.7848 17.8499 18.0497 18.0852 18.2428 18.3032 18.5291 18.7650 18.7734 19.1229 19.2793 19.6886 19.8754 19.9366 19.9496 20.3266 20.4859 20.5332 20.5833 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11382 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -43.4699 -43.4699 -43.4699 -43.4699 -43.4697 -43.4697 -43.4697 -43.4697 -30.0241 -30.0241 -30.0230 -30.0230 -30.0228 -30.0228 -30.0214 -30.0214 -29.9472 -29.9472 -29.9461 -29.9461 -29.9458 -29.9458 -29.9452 -29.9452 -9.1794 -9.1794 -9.1773 -9.1773 -9.1754 -9.1754 -9.1716 -9.1716 -9.0591 -9.0591 -9.0530 -9.0530 -9.0511 -9.0511 -9.0448 -9.0448 -6.2844 -6.2844 -6.2749 -6.2749 -6.2665 -6.2665 -6.2536 -6.2536 -6.1592 -6.1592 -6.1443 -6.1443 -6.1426 -6.1426 -6.1263 -6.1263 -6.0876 -6.0876 -6.0765 -6.0765 -6.0640 -6.0640 -6.0531 -6.0531 0.3974 0.3974 0.4032 0.4032 0.8533 0.8533 0.8663 0.8663 3.8748 3.8748 3.9012 3.9012 4.5112 4.5112 4.5351 4.5351 8.2807 8.2807 8.4345 8.4345 8.6872 8.6872 8.7856 8.7856 9.2128 9.2128 9.3582 9.3582 9.6466 9.6466 9.7362 9.7362 10.2827 10.2827 10.4223 10.4223 10.7061 10.7061 10.7698 10.7698 11.3527 11.3527 11.6560 11.6560 11.9905 11.9905 12.0537 12.0537 12.1921 12.1921 12.4554 12.4554 12.5550 12.5550 12.6652 12.6652 12.8189 12.8189 12.9315 12.9315 13.1182 13.1182 13.2240 13.2240 13.3063 13.3063 13.5346 13.5346 13.6985 13.6985 13.8465 13.8465 14.0348 14.0348 14.0825 14.0825 14.3551 14.3551 14.7426 14.7426 16.1596 16.1596 16.2186 16.2186 16.7711 16.7711 16.9674 16.9674 17.1934 17.1934 17.4287 17.4287 18.1021 18.1021 18.2708 18.2708 18.4489 18.4489 18.7212 18.7212 19.1164 19.1164 19.4608 19.4608 20.0617 20.0617 20.2035 20.2035 20.5618 20.5620 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11392 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -43.4699 -43.4699 -43.4699 -43.4699 -43.4697 -43.4697 -43.4697 -43.4697 -30.0238 -30.0238 -30.0236 -30.0236 -30.0228 -30.0228 -30.0213 -30.0213 -29.9474 -29.9474 -29.9461 -29.9461 -29.9456 -29.9456 -29.9454 -29.9454 -9.1790 -9.1790 -9.1782 -9.1782 -9.1756 -9.1756 -9.1717 -9.1717 -9.0596 -9.0596 -9.0529 -9.0529 -9.0483 -9.0483 -9.0469 -9.0469 -6.2826 -6.2826 -6.2791 -6.2791 -6.2690 -6.2690 -6.2522 -6.2522 -6.1513 -6.1513 -6.1508 -6.1508 -6.1345 -6.1345 -6.1341 -6.1341 -6.0863 -6.0863 -6.0748 -6.0748 -6.0616 -6.0616 -6.0583 -6.0583 0.5724 0.5724 0.5768 0.5768 0.7798 0.7798 0.7852 0.7852 3.7852 3.7852 3.7892 3.7892 4.3379 4.3379 4.3411 4.3411 8.3728 8.3728 8.3755 8.3755 8.5381 8.5381 8.5678 8.5678 9.4493 9.4493 9.4561 9.4561 9.5820 9.5820 9.6591 9.6591 10.4873 10.4873 10.5867 10.5867 10.7262 10.7262 10.7805 10.7805 11.8537 11.8537 11.9424 11.9424 11.9947 11.9947 12.0728 12.0728 12.3533 12.3533 12.4443 12.4443 12.5862 12.5862 12.6321 12.6321 12.7898 12.7898 12.9794 12.9794 13.1744 13.1744 13.1776 13.1776 13.3773 13.3773 13.4627 13.4627 13.6435 13.6435 13.7507 13.7507 14.2248 14.2248 14.2531 14.2531 14.3386 14.3386 14.5135 14.5135 16.0875 16.0875 16.0876 16.0876 16.3727 16.3727 16.3818 16.3818 17.5864 17.5864 17.7774 17.7774 17.7981 17.7981 17.9802 17.9802 18.7760 18.7760 19.0486 19.0486 19.2508 19.2508 19.3062 19.3062 20.1434 20.1435 20.2052 20.2053 20.3936 20.3941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 11296 PWs) bands (ev): -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -76.5953 -43.4697 -43.4697 -43.4697 -43.4697 -43.4697 -43.4697 -43.4697 -43.4697 -30.0235 -30.0235 -30.0235 -30.0235 -30.0235 -30.0235 -30.0209 -30.0209 -29.9476 -29.9476 -29.9455 -29.9455 -29.9455 -29.9455 -29.9455 -29.9455 -9.1778 -9.1778 -9.1778 -9.1778 -9.1778 -9.1778 -9.1709 -9.1709 -9.0601 -9.0601 -9.0486 -9.0486 -9.0486 -9.0486 -9.0486 -9.0486 -6.2784 -6.2784 -6.2784 -6.2784 -6.2784 -6.2784 -6.2503 -6.2503 -6.1422 -6.1422 -6.1422 -6.1422 -6.1422 -6.1422 -6.1407 -6.1407 -6.0855 -6.0855 -6.0648 -6.0648 -6.0648 -6.0648 -6.0648 -6.0648 0.7294 0.7294 0.7436 0.7436 0.7436 0.7436 0.7436 0.7436 3.8844 3.8844 3.8937 3.8937 3.8937 3.8937 3.8937 3.8937 8.4382 8.4382 8.4382 8.4382 8.4382 8.4382 8.4530 8.4530 9.6266 9.6266 9.6486 9.6486 9.6486 9.6486 9.6486 9.6486 10.4260 10.4260 10.6398 10.6398 10.6398 10.6398 10.6398 10.6398 12.1893 12.1893 12.1893 12.1893 12.1893 12.1893 12.3896 12.3896 12.6049 12.6049 12.6420 12.6420 12.6420 12.6420 12.6420 12.6420 13.0704 13.0704 13.1236 13.1236 13.1236 13.1236 13.1236 13.1236 13.6009 13.6009 13.6009 13.6009 13.6009 13.6009 13.8494 13.8494 14.0667 14.0667 14.0667 14.0667 14.0667 14.0667 14.0699 14.0699 15.6948 15.6948 15.6948 15.6948 15.6948 15.6948 15.8017 15.8017 18.1066 18.1066 18.1066 18.1066 18.1066 18.1066 18.4603 18.4603 18.9035 18.9035 19.0655 19.0655 19.0655 19.0655 19.0655 19.0655 20.4031 20.4035 20.4982 20.4982 20.4982 20.4982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 ( 11368 PWs) bands (ev): -76.5954 -76.5954 -76.5954 -76.5954 -76.5953 -76.5953 -76.5953 -76.5953 -43.4699 -43.4699 -43.4699 -43.4699 -43.4697 -43.4697 -43.4696 -43.4696 -30.0242 -30.0242 -30.0229 -30.0229 -30.0225 -30.0225 -30.0217 -30.0217 -29.9469 -29.9469 -29.9464 -29.9464 -29.9459 -29.9459 -29.9451 -29.9451 -9.1790 -9.1790 -9.1775 -9.1775 -9.1744 -9.1744 -9.1718 -9.1718 -9.0575 -9.0575 -9.0554 -9.0554 -9.0513 -9.0513 -9.0440 -9.0440 -6.2844 -6.2844 -6.2735 -6.2735 -6.2607 -6.2607 -6.2573 -6.2573 -6.1627 -6.1627 -6.1478 -6.1478 -6.1401 -6.1401 -6.1232 -6.1232 -6.0874 -6.0874 -6.0809 -6.0809 -6.0625 -6.0625 -6.0506 -6.0506 0.2829 0.2829 0.2878 0.2878 0.8750 0.8750 0.8842 0.8842 3.9649 3.9649 3.9994 3.9994 4.7144 4.7144 4.7599 4.7599 8.2111 8.2111 8.3406 8.3406 8.7716 8.7716 8.9377 8.9377 9.2086 9.2086 9.3539 9.3539 9.6123 9.6123 9.7388 9.7388 10.3085 10.3085 10.3898 10.3898 10.6623 10.6623 10.7743 10.7743 11.0002 11.0002 11.3382 11.3382 11.6382 11.6382 11.8714 11.8714 12.0494 12.0494 12.2898 12.2898 12.6434 12.6434 12.7756 12.7756 12.8105 12.8105 12.9250 12.9250 13.0278 13.0278 13.2375 13.2375 13.3125 13.3125 13.5900 13.5900 13.7501 13.7501 13.8952 13.8952 14.0376 14.0376 14.1348 14.1348 14.4649 14.4649 14.7002 14.7002 16.2834 16.2834 16.3817 16.3817 16.9793 16.9793 17.1463 17.1463 17.3665 17.3665 17.6535 17.6535 17.8161 17.8161 18.0013 18.0013 18.4349 18.4349 18.5823 18.5823 18.8570 18.8570 19.4050 19.4050 20.2305 20.2305 20.4289 20.4289 20.7251 20.7252 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3237 ev ! total energy = -1604.02606172 Ry Harris-Foulkes estimate = -1604.02606172 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.77180309 Ry hartree contribution = 321.16966134 Ry xc contribution = -303.27144793 Ry ewald contribution = -1154.15247204 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BiIrS.save init_run : 10.95s CPU 6.99s WALL ( 1 calls) electrons : 283.72s CPU 215.07s WALL ( 1 calls) Called by init_run: wfcinit : 8.91s CPU 5.78s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 213.77s CPU 178.61s WALL ( 10 calls) sum_band : 61.68s CPU 32.08s WALL ( 10 calls) v_of_rho : 0.69s CPU 0.36s WALL ( 10 calls) v_h : 0.06s CPU 0.03s WALL ( 10 calls) v_xc : 0.64s CPU 0.32s WALL ( 10 calls) newd : 7.37s CPU 3.91s WALL ( 10 calls) mix_rho : 0.45s CPU 0.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.15s WALL ( 231 calls) cegterg : 209.14s CPU 176.19s WALL ( 110 calls) Called by sum_band: sum_band:bec : 5.43s CPU 2.78s WALL ( 110 calls) addusdens : 2.82s CPU 1.71s WALL ( 10 calls) Called by *egterg: h_psi : 152.30s CPU 116.86s WALL ( 397 calls) s_psi : 7.14s CPU 7.14s WALL ( 397 calls) g_psi : 0.08s CPU 0.07s WALL ( 276 calls) cdiaghg : 43.61s CPU 43.79s WALL ( 375 calls) cegterg:over : 5.74s CPU 5.77s WALL ( 276 calls) cegterg:upda : 2.90s CPU 2.87s WALL ( 276 calls) cegterg:last : 1.38s CPU 1.38s WALL ( 110 calls) cdiaghg:chol : 1.37s CPU 1.37s WALL ( 375 calls) cdiaghg:inve : 1.01s CPU 1.09s WALL ( 375 calls) cdiaghg:para : 3.22s CPU 3.23s WALL ( 750 calls) Called by h_psi: h_psi:vloc : 140.30s CPU 105.07s WALL ( 397 calls) h_psi:vnl : 11.93s CPU 11.69s WALL ( 397 calls) add_vuspsi : 5.62s CPU 5.57s WALL ( 397 calls) General routines calbec : 12.11s CPU 9.05s WALL ( 507 calls) fft : 1.77s CPU 0.94s WALL ( 304 calls) ffts : 0.17s CPU 0.09s WALL ( 80 calls) fftw : 181.88s CPU 125.93s WALL ( 248528 calls) interpolate : 0.50s CPU 0.27s WALL ( 80 calls) Parallel routines fft_scatter : 150.92s CPU 108.37s WALL ( 248912 calls) PWSCF : 5m 8.04s CPU 4m 1.76s WALL This run was terminated on: 21:19:36 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=