Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:25: 7 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 74 30 8 4088 1038 156 Max 75 31 9 4093 1054 163 Sum 5369 2161 609 294491 75421 11363 bravais-lattice index = 14 lattice parameter (alat) = 12.1320 a.u. unit-cell volume = 1785.6716 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 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)= 12.132041 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 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 Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) Pt 10.00 195.08400 Pt( 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: 294491 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 75421 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 272, 148) NL pseudopotentials 0.68 Mb ( 136, 328) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4090) G-vector shells 0.01 Mb ( 990) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 272, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.48 Mb ( 328, 2, 148) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 123.99558, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 3.5 total cpu time spent up to now is 28.4 secs total energy = -963.23835627 Ry Harris-Foulkes estimate = -963.46163330 Ry estimated scf accuracy < 0.37334673 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.7 secs total energy = -963.22266890 Ry Harris-Foulkes estimate = -963.50267165 Ry estimated scf accuracy < 0.59136488 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.9 secs total energy = -963.35823040 Ry Harris-Foulkes estimate = -963.37462153 Ry estimated scf accuracy < 0.03921422 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 3.3 total cpu time spent up to now is 60.7 secs total energy = -963.36586057 Ry Harris-Foulkes estimate = -963.37065782 Ry estimated scf accuracy < 0.01003735 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-06, avg # of iterations = 4.9 total cpu time spent up to now is 72.4 secs total energy = -963.36814480 Ry Harris-Foulkes estimate = -963.36828663 Ry estimated scf accuracy < 0.00038838 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.4 total cpu time spent up to now is 83.5 secs total energy = -963.36824043 Ry Harris-Foulkes estimate = -963.36824348 Ry estimated scf accuracy < 0.00000914 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 98.0 secs total energy = -963.36824552 Ry Harris-Foulkes estimate = -963.36824571 Ry estimated scf accuracy < 0.00000068 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 108.0 secs total energy = -963.36824560 Ry Harris-Foulkes estimate = -963.36824562 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-11, avg # of iterations = 2.8 total cpu time spent up to now is 119.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9435 PWs) bands (ev): -12.2259 -12.2259 -12.2242 -12.2242 -12.2242 -12.2242 -12.2202 -12.2202 -12.1645 -12.1645 -12.1645 -12.1645 -12.1575 -12.1575 -12.1575 -12.1575 -9.2755 -9.2755 -9.2664 -9.2664 -9.2607 -9.2607 -9.2607 -9.2607 -9.2357 -9.2357 -9.2357 -9.2357 -9.2093 -9.2093 -9.2093 -9.2093 -9.2060 -9.2060 -9.1819 -9.1819 -9.1745 -9.1745 -9.1745 -9.1745 -2.5791 -2.5791 -1.3936 -1.3936 -1.3875 -1.3875 -1.3875 -1.3875 1.3119 1.3119 1.3574 1.3574 1.3574 1.3574 1.7141 1.7141 5.8575 5.8575 5.8575 5.8575 5.9630 5.9630 6.5123 6.5123 6.6120 6.6120 6.6120 6.6120 7.0621 7.0621 7.0621 7.0621 7.2927 7.2927 7.4119 7.4119 7.4119 7.4119 7.6851 7.6851 7.9687 7.9687 7.9687 7.9687 8.4371 8.4371 8.4371 8.4371 8.5181 8.5181 8.6791 8.6791 8.6791 8.6791 8.7668 8.7668 9.0282 9.0282 9.0282 9.0282 9.3177 9.3177 9.3177 9.3177 9.3751 9.3751 9.7980 9.7980 10.0997 10.0997 10.1663 10.1663 10.1663 10.1663 10.5250 10.5250 11.0418 11.0418 11.0418 11.0418 11.7221 11.7221 11.7221 11.7221 11.8978 11.8978 12.6508 12.6508 14.1389 14.1389 14.3449 14.3449 14.3449 14.3449 15.0317 15.0317 15.7648 15.7648 15.7648 15.7648 15.7946 15.7946 16.0240 16.0240 16.0240 16.0240 17.4435 17.4435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9402 PWs) bands (ev): -12.2263 -12.2254 -12.2252 -12.2243 -12.2241 -12.2223 -12.2219 -12.2197 -12.1642 -12.1641 -12.1640 -12.1639 -12.1601 -12.1598 -12.1560 -12.1558 -9.2781 -9.2721 -9.2706 -9.2636 -9.2630 -9.2623 -9.2615 -9.2594 -9.2373 -9.2367 -9.2310 -9.2304 -9.2157 -9.2145 -9.2079 -9.2065 -9.2035 -9.2011 -9.1852 -9.1834 -9.1806 -9.1758 -9.1718 -9.1695 -2.4228 -2.4225 -1.6063 -1.6059 -1.3557 -1.3496 -1.3137 -1.3064 1.0476 1.0727 1.3667 1.3860 1.4677 1.5215 1.5387 1.5559 5.7807 5.8252 5.9513 6.0280 6.2382 6.3097 6.3864 6.4618 6.6327 6.6585 6.7530 6.7562 6.7854 6.9086 6.9255 7.0142 7.0787 7.1406 7.1524 7.2161 7.2495 7.2538 7.5520 7.7595 7.9094 8.0729 8.1653 8.2036 8.3979 8.4079 8.4727 8.5342 8.5512 8.5670 8.6791 8.6929 8.7658 8.7802 8.9368 9.0012 9.0279 9.1269 9.1581 9.2228 9.2837 9.3234 9.3910 9.4081 9.5446 9.5953 9.6689 9.7541 9.7662 9.9546 10.2897 10.3105 10.3409 10.3503 10.4921 10.7322 10.8591 10.9853 11.1320 11.2753 11.7853 11.8091 11.9965 12.0034 12.2207 12.2890 13.1068 13.1741 13.7147 13.7592 13.9742 14.0466 14.3755 14.4056 14.5275 14.5596 14.8625 15.0216 15.2287 15.3161 15.6628 15.8330 15.9029 15.9161 16.6232 16.8601 17.2398 17.2640 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9370 PWs) bands (ev): -12.2261 -12.2261 -12.2244 -12.2244 -12.2236 -12.2236 -12.2206 -12.2206 -12.1636 -12.1636 -12.1626 -12.1626 -12.1624 -12.1624 -12.1554 -12.1554 -9.2768 -9.2768 -9.2654 -9.2654 -9.2648 -9.2648 -9.2601 -9.2601 -9.2369 -9.2369 -9.2236 -9.2236 -9.2226 -9.2226 -9.2070 -9.2070 -9.1945 -9.1945 -9.1927 -9.1927 -9.1780 -9.1780 -9.1689 -9.1689 -2.0237 -2.0237 -2.0231 -2.0231 -1.3024 -1.3024 -1.2936 -1.2936 1.0867 1.0867 1.1104 1.1104 1.5057 1.5057 1.5485 1.5485 5.7435 5.7435 5.8279 5.8279 6.3771 6.3771 6.4533 6.4533 6.5196 6.5196 6.6014 6.6014 6.9857 6.9857 7.0368 7.0368 7.2076 7.2076 7.2631 7.2631 7.7026 7.7026 7.7325 7.7325 7.9678 7.9678 8.1264 8.1264 8.2185 8.2185 8.2602 8.2602 8.5203 8.5203 8.6417 8.6417 8.7982 8.7982 8.8393 8.8393 9.0904 9.0904 9.2202 9.2202 9.5186 9.5186 9.5394 9.5394 9.7238 9.7238 9.8152 9.8152 10.0135 10.0135 10.1980 10.1980 10.4984 10.4984 10.5932 10.5932 10.8125 10.8125 11.0194 11.0194 12.2580 12.2580 12.2980 12.2980 13.0774 13.0774 13.0836 13.0836 13.7381 13.7381 13.7936 13.7936 14.2006 14.2006 14.3258 14.3258 14.6265 14.6265 14.8084 14.8084 15.6366 15.6366 15.6519 15.6519 16.5313 16.5313 16.5886 16.5886 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9385 PWs) bands (ev): -12.2264 -12.2259 -12.2250 -12.2247 -12.2227 -12.2226 -12.2223 -12.2198 -12.1647 -12.1644 -12.1631 -12.1630 -12.1605 -12.1604 -12.1560 -12.1559 -9.2781 -9.2735 -9.2694 -9.2670 -9.2643 -9.2613 -9.2603 -9.2600 -9.2363 -9.2355 -9.2287 -9.2284 -9.2173 -9.2171 -9.2089 -9.2076 -9.2013 -9.1975 -9.1872 -9.1843 -9.1805 -9.1766 -9.1719 -9.1693 -2.2765 -2.2757 -1.6142 -1.6117 -1.4230 -1.4201 -1.3011 -1.2959 0.9231 0.9413 1.2493 1.2691 1.4165 1.4353 1.5437 1.5608 5.7606 5.8817 6.1473 6.1963 6.2864 6.3534 6.3820 6.4147 6.5425 6.5856 6.6511 6.6982 6.7188 6.8356 6.9541 7.0281 7.0470 7.1854 7.2303 7.2792 7.3110 7.3586 7.7640 7.7863 7.8574 7.9232 8.0867 8.1605 8.1926 8.2863 8.3812 8.4405 8.5604 8.6166 8.6887 8.7265 8.7840 8.9436 9.0073 9.0366 9.0999 9.1331 9.2623 9.3121 9.3891 9.4359 9.4776 9.5609 9.6391 9.7161 9.8018 9.8604 9.9490 10.0715 10.1390 10.3368 10.4203 10.4674 10.5605 10.7330 10.8400 10.8783 11.1845 11.3450 11.9305 12.0165 12.0777 12.2538 12.4500 12.6617 13.0905 13.1440 13.4744 13.5583 13.5871 13.9330 14.1837 14.3493 14.3535 14.5904 14.7246 14.7458 14.9490 15.0707 15.2499 15.5412 15.8544 15.9712 16.6054 16.6218 17.0257 17.1066 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 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9398 PWs) bands (ev): -12.2263 -12.2263 -12.2249 -12.2249 -12.2229 -12.2229 -12.2207 -12.2207 -12.1643 -12.1643 -12.1630 -12.1630 -12.1606 -12.1606 -12.1560 -12.1560 -9.2764 -9.2764 -9.2692 -9.2692 -9.2629 -9.2629 -9.2601 -9.2601 -9.2348 -9.2348 -9.2253 -9.2253 -9.2203 -9.2203 -9.2094 -9.2094 -9.1944 -9.1944 -9.1902 -9.1902 -9.1782 -9.1782 -9.1705 -9.1705 -1.9166 -1.9166 -1.9126 -1.9126 -1.3582 -1.3582 -1.3462 -1.3462 0.9524 0.9524 0.9710 0.9710 1.4708 1.4708 1.4908 1.4908 5.8957 5.8957 6.0495 6.0495 6.3339 6.3339 6.3913 6.3913 6.4756 6.4756 6.5704 6.5704 6.8508 6.8508 6.9423 6.9423 7.2840 7.2840 7.3770 7.3770 7.6074 7.6074 7.7126 7.7126 7.9440 7.9440 8.1056 8.1056 8.2526 8.2526 8.2845 8.2845 8.5601 8.5601 8.7262 8.7262 8.8418 8.8418 9.0580 9.0580 9.1871 9.1871 9.2968 9.2968 9.3983 9.3983 9.5769 9.5769 9.7106 9.7106 9.9934 9.9934 10.1488 10.1488 10.3046 10.3046 10.5639 10.5639 10.7297 10.7297 10.9013 10.9013 11.1686 11.1686 12.2885 12.2885 12.3732 12.3732 12.6121 12.6121 12.7862 12.7862 13.4412 13.4412 13.5717 13.5717 14.0367 14.0367 14.4082 14.4082 14.5216 14.5216 15.1245 15.1245 15.4309 15.4309 15.8837 15.8837 16.5834 16.5835 16.8439 16.8442 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 0.9996 0.9996 0.8258 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9476 PWs) bands (ev): -12.2260 -12.2260 -12.2260 -12.2260 -12.2216 -12.2216 -12.2216 -12.2216 -12.1640 -12.1640 -12.1640 -12.1640 -12.1580 -12.1580 -12.1580 -12.1580 -9.2739 -9.2739 -9.2739 -9.2739 -9.2611 -9.2611 -9.2611 -9.2611 -9.2300 -9.2300 -9.2300 -9.2300 -9.2147 -9.2147 -9.2147 -9.2147 -9.1915 -9.1915 -9.1915 -9.1915 -9.1749 -9.1749 -9.1749 -9.1749 -1.7487 -1.7487 -1.7487 -1.7487 -1.4638 -1.4638 -1.4638 -1.4638 0.8103 0.8103 0.8103 0.8103 1.4689 1.4689 1.4689 1.4689 6.0180 6.0180 6.0180 6.0180 6.1695 6.1695 6.1695 6.1695 6.6062 6.6062 6.6062 6.6062 6.7761 6.7761 6.7761 6.7761 7.5776 7.5776 7.5776 7.5776 7.7603 7.7603 7.7603 7.7603 8.1984 8.1984 8.1984 8.1984 8.3186 8.3186 8.3186 8.3186 8.7132 8.7132 8.7132 8.7132 8.8607 8.8607 8.8607 8.8607 9.2290 9.2290 9.2290 9.2290 9.4949 9.4949 9.4949 9.4949 9.8213 9.8213 9.8213 9.8213 10.0893 10.0893 10.0893 10.0893 10.8134 10.8134 10.8134 10.8134 11.0164 11.0164 11.0164 11.0164 12.6762 12.6762 12.6762 12.6762 12.8512 12.8512 12.8512 12.8512 13.2024 13.2024 13.2024 13.2024 13.8170 13.8170 13.8170 13.8170 14.7361 14.7361 14.7361 14.7361 15.6347 15.6347 15.6347 15.6347 16.7064 16.7064 16.7065 16.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9390 PWs) bands (ev): -12.2265 -12.2263 -12.2249 -12.2243 -12.2234 -12.2232 -12.2214 -12.2198 -12.1653 -12.1648 -12.1622 -12.1617 -12.1608 -12.1607 -12.1563 -12.1561 -9.2779 -9.2741 -9.2688 -9.2687 -9.2657 -9.2647 -9.2593 -9.2581 -9.2357 -9.2316 -9.2285 -9.2258 -9.2205 -9.2166 -9.2112 -9.2088 -9.1997 -9.1949 -9.1881 -9.1828 -9.1811 -9.1782 -9.1729 -9.1698 -2.1405 -2.1396 -1.5925 -1.5867 -1.4531 -1.4489 -1.3200 -1.3155 0.8372 0.8515 1.1272 1.1315 1.3750 1.3775 1.4602 1.4634 5.9248 5.9429 5.9486 6.0648 6.0699 6.1048 6.4654 6.4873 6.5238 6.6607 6.6670 6.7189 6.8518 6.9539 6.9655 7.0213 7.1442 7.1511 7.3080 7.3918 7.3957 7.4329 7.7537 7.7808 8.1028 8.1056 8.1651 8.2133 8.3623 8.4289 8.4297 8.5648 8.5694 8.6444 8.7620 8.7823 8.9350 8.9996 9.0004 9.0139 9.1086 9.1976 9.2810 9.2955 9.4101 9.4675 9.4791 9.5414 9.6318 9.7566 9.7608 9.8521 9.9773 10.0179 10.1210 10.1219 10.4070 10.4836 10.5614 10.6399 10.9216 10.9373 11.0155 11.1244 11.8171 11.8593 12.5545 12.5850 12.9082 13.0122 13.0397 13.0905 13.2586 13.3240 13.6336 13.8504 14.1176 14.2283 14.3176 14.4273 14.4712 14.7335 14.8372 14.9828 15.1897 15.1918 15.8032 15.8766 16.2546 16.3188 16.8445 17.0114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9418 PWs) bands (ev): -12.2263 -12.2263 -12.2249 -12.2249 -12.2234 -12.2234 -12.2204 -12.2204 -12.1652 -12.1652 -12.1616 -12.1616 -12.1605 -12.1605 -12.1566 -12.1566 -9.2761 -9.2761 -9.2699 -9.2699 -9.2661 -9.2661 -9.2582 -9.2582 -9.2324 -9.2324 -9.2231 -9.2231 -9.2219 -9.2219 -9.2114 -9.2114 -9.1947 -9.1947 -9.1871 -9.1871 -9.1792 -9.1792 -9.1721 -9.1721 -1.8190 -1.8190 -1.8146 -1.8146 -1.3846 -1.3846 -1.3737 -1.3737 0.8640 0.8640 0.8784 0.8784 1.3579 1.3579 1.3773 1.3773 5.7993 5.7993 5.9125 5.9125 6.2074 6.2074 6.2783 6.2783 6.5698 6.5698 6.6836 6.6836 6.8697 6.8697 6.9696 6.9696 7.4572 7.4572 7.5837 7.5837 7.7879 7.7879 7.8905 7.8905 8.0688 8.0688 8.2168 8.2168 8.3983 8.3983 8.5219 8.5219 8.6569 8.6569 8.7672 8.7672 8.9396 8.9396 9.0959 9.0959 9.1864 9.1864 9.2976 9.2976 9.3812 9.3812 9.5563 9.5563 9.7464 9.7464 9.8233 9.8233 10.0806 10.0806 10.1719 10.1719 10.4201 10.4201 10.4919 10.4919 10.7723 10.7723 11.0692 11.0692 12.1834 12.1834 12.2432 12.2432 12.8749 12.8749 13.0642 13.0642 13.3371 13.3371 13.5651 13.5651 14.2791 14.2791 14.4526 14.4526 14.5612 14.5612 14.8769 14.8769 15.2249 15.2249 15.5495 15.5495 16.4646 16.4646 16.5620 16.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9428 PWs) bands (ev): -12.2260 -12.2260 -12.2255 -12.2255 -12.2235 -12.2235 -12.2202 -12.2202 -12.1655 -12.1655 -12.1616 -12.1616 -12.1588 -12.1588 -12.1580 -12.1580 -9.2746 -9.2746 -9.2728 -9.2728 -9.2671 -9.2671 -9.2573 -9.2573 -9.2274 -9.2274 -9.2272 -9.2272 -9.2166 -9.2166 -9.2165 -9.2165 -9.1939 -9.1939 -9.1860 -9.1860 -9.1776 -9.1776 -9.1754 -9.1754 -1.6706 -1.6706 -1.6675 -1.6675 -1.4576 -1.4576 -1.4539 -1.4539 0.7860 0.7860 0.7897 0.7897 1.2510 1.2510 1.2547 1.2547 5.9026 5.9026 5.9068 5.9068 5.9758 5.9758 6.0043 6.0043 6.7010 6.7010 6.7574 6.7574 6.8350 6.8350 6.8907 6.8907 7.7701 7.7701 7.8771 7.8771 7.9324 7.9324 7.9818 7.9818 8.3133 8.3133 8.4546 8.4546 8.4687 8.4687 8.5410 8.5410 8.8173 8.8173 8.8542 8.8542 8.9803 8.9803 9.0096 9.0096 9.1480 9.1480 9.2477 9.2477 9.4285 9.4285 9.5010 9.5010 9.6469 9.6469 9.7486 9.7486 10.0046 10.0046 10.0291 10.0291 10.6898 10.6898 10.7304 10.7304 10.7959 10.7959 10.8854 10.8854 12.0236 12.0236 12.0243 12.0243 12.3760 12.3760 12.4021 12.4021 13.8070 13.8070 14.0057 14.0057 14.0829 14.0829 14.3673 14.3673 14.5784 14.5784 14.9154 14.9154 15.3375 15.3375 15.3419 15.3419 16.5376 16.5381 16.5550 16.5550 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 0.7938 0.7938 0.3608 0.3608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9448 PWs) bands (ev): -12.2252 -12.2252 -12.2252 -12.2252 -12.2252 -12.2252 -12.2197 -12.2197 -12.1660 -12.1660 -12.1593 -12.1593 -12.1593 -12.1593 -12.1593 -12.1593 -9.2725 -9.2725 -9.2725 -9.2725 -9.2725 -9.2725 -9.2562 -9.2562 -9.2217 -9.2217 -9.2217 -9.2217 -9.2217 -9.2217 -9.2213 -9.2213 -9.1939 -9.1939 -9.1798 -9.1798 -9.1798 -9.1798 -9.1798 -9.1798 -1.5242 -1.5242 -1.5146 -1.5146 -1.5146 -1.5146 -1.5146 -1.5146 0.8958 0.8958 0.9057 0.9057 0.9057 0.9057 0.9057 0.9057 5.8451 5.8451 5.8451 5.8451 5.8451 5.8451 5.8630 5.8630 6.7800 6.7800 6.9022 6.9022 6.9022 6.9022 6.9022 6.9022 8.0688 8.0688 8.1877 8.1877 8.1877 8.1877 8.1877 8.1877 8.4282 8.4282 8.4282 8.4282 8.4282 8.4282 8.5358 8.5358 8.9171 8.9171 8.9171 8.9171 8.9171 8.9171 8.9833 8.9833 9.2510 9.2510 9.4258 9.4258 9.4258 9.4258 9.4258 9.4258 9.9526 9.9526 9.9526 9.9526 9.9526 9.9526 10.5482 10.5482 10.6038 10.6038 10.8101 10.8101 10.8101 10.8101 10.8101 10.8101 11.4477 11.4477 11.4477 11.4477 11.4477 11.4477 11.5033 11.5033 14.2520 14.2520 14.2520 14.2520 14.2520 14.2520 14.5059 14.5059 14.9220 14.9220 14.9220 14.9220 14.9220 14.9220 14.9425 14.9425 16.7602 16.7603 17.0680 17.0680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9398 PWs) bands (ev): -12.2263 -12.2263 -12.2250 -12.2250 -12.2228 -12.2228 -12.2208 -12.2208 -12.1643 -12.1643 -12.1630 -12.1630 -12.1606 -12.1606 -12.1560 -12.1560 -9.2763 -9.2763 -9.2693 -9.2693 -9.2629 -9.2629 -9.2601 -9.2601 -9.2348 -9.2348 -9.2251 -9.2251 -9.2205 -9.2205 -9.2094 -9.2094 -9.1945 -9.1945 -9.1900 -9.1900 -9.1783 -9.1783 -9.1705 -9.1705 -1.9165 -1.9165 -1.9135 -1.9135 -1.3557 -1.3557 -1.3464 -1.3464 0.9335 0.9335 0.9532 0.9532 1.4883 1.4883 1.5224 1.5224 5.7604 5.7604 5.8502 5.8502 6.3826 6.3826 6.4705 6.4705 6.5292 6.5292 6.6523 6.6523 6.8528 6.8528 6.9924 6.9924 7.4669 7.4669 7.5294 7.5294 7.5836 7.5836 7.6953 7.6953 7.9896 7.9896 8.0648 8.0648 8.1782 8.1782 8.2899 8.2899 8.4408 8.4408 8.5685 8.5685 8.9050 8.9050 9.0414 9.0414 9.1599 9.1599 9.3343 9.3343 9.4858 9.4858 9.5631 9.5631 9.7028 9.7028 10.0342 10.0342 10.1436 10.1436 10.3290 10.3290 10.4286 10.4286 10.5853 10.5853 10.7490 10.7490 11.0126 11.0126 12.3033 12.3033 12.3719 12.3719 13.1124 13.1124 13.1996 13.1996 13.5489 13.5489 13.8549 13.8549 13.9918 13.9918 14.1899 14.1899 14.4810 14.4810 14.7642 14.7642 15.1132 15.1132 15.6163 15.6163 16.6202 16.6203 16.7847 16.7850 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 0.9988 0.9988 0.8389 0.8389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.3943 ev ! total energy = -963.36824561 Ry Harris-Foulkes estimate = -963.36824562 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.58272028 Ry hartree contribution = 176.08427632 Ry xc contribution = -250.13493512 Ry ewald contribution = -726.73445960 Ry smearing contrib. (-TS) = -0.00040692 Ry convergence has been achieved in 9 iterations Writing output data file BiPtSe.save init_run : 8.42s CPU 4.69s WALL ( 1 calls) electrons : 161.19s CPU 112.01s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 3.59s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 124.21s CPU 91.83s WALL ( 10 calls) sum_band : 30.10s CPU 16.22s WALL ( 10 calls) v_of_rho : 0.66s CPU 0.34s WALL ( 10 calls) v_h : 0.05s CPU 0.02s WALL ( 10 calls) v_xc : 0.61s CPU 0.32s WALL ( 10 calls) newd : 6.14s CPU 3.55s WALL ( 10 calls) mix_rho : 0.41s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.12s WALL ( 231 calls) cegterg : 121.34s CPU 90.31s WALL ( 110 calls) Called by sum_band: sum_band:bec : 3.75s CPU 1.89s WALL ( 110 calls) addusdens : 2.32s CPU 1.54s WALL ( 10 calls) Called by *egterg: h_psi : 85.38s CPU 57.06s WALL ( 482 calls) s_psi : 6.34s CPU 4.58s WALL ( 482 calls) g_psi : 0.07s CPU 0.05s WALL ( 361 calls) cdiaghg : 25.18s CPU 23.58s WALL ( 460 calls) cegterg:over : 3.30s CPU 3.24s WALL ( 361 calls) cegterg:upda : 2.62s CPU 2.03s WALL ( 361 calls) cegterg:last : 0.76s CPU 0.74s WALL ( 110 calls) cdiaghg:chol : 1.01s CPU 0.97s WALL ( 460 calls) cdiaghg:inve : 0.69s CPU 0.71s WALL ( 460 calls) cdiaghg:para : 1.74s CPU 1.69s WALL ( 920 calls) Called by h_psi: h_psi:vloc : 74.06s CPU 49.06s WALL ( 482 calls) h_psi:vnl : 11.20s CPU 7.90s WALL ( 482 calls) add_vuspsi : 6.20s CPU 4.29s WALL ( 482 calls) General routines calbec : 7.86s CPU 5.07s WALL ( 592 calls) fft : 1.45s CPU 0.79s WALL ( 304 calls) ffts : 0.18s CPU 0.09s WALL ( 80 calls) fftw : 89.66s CPU 56.93s WALL ( 212272 calls) interpolate : 0.39s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 62.98s CPU 41.33s WALL ( 212656 calls) PWSCF : 2m57.06s CPU 2m 6.52s WALL This run was terminated on: 21:27:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=