Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:22:19 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 69 28 8 3709 938 142 Max 70 29 9 3714 958 146 Sum 5005 2025 577 267179 68243 10395 bravais-lattice index = 14 lattice parameter (alat) = 11.7428 a.u. unit-cell volume = 1619.2364 (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)= 11.742757 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) Ni 10.00 58.69340 Ni( 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: 267179 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 68243 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 244, 148) NL pseudopotentials 0.61 Mb ( 122, 328) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3712) G-vector shells 0.01 Mb ( 862) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 244, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.48 Mb ( 328, 2, 148) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 123.99527, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 11.1 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 total cpu time spent up to now is 18.6 secs total energy = -1101.12144967 Ry Harris-Foulkes estimate = -1105.49452900 Ry estimated scf accuracy < 5.05859866 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 5.3 total cpu time spent up to now is 36.7 secs total energy = -1090.57062466 Ry Harris-Foulkes estimate = -1122.43317792 Ry estimated scf accuracy < 173.72351263 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.5 secs total energy = -1104.79725294 Ry Harris-Foulkes estimate = -1104.93841056 Ry estimated scf accuracy < 0.71797288 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.2 secs total energy = -1104.78127608 Ry Harris-Foulkes estimate = -1104.83966761 Ry estimated scf accuracy < 0.25491909 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.9 secs total energy = -1104.80232188 Ry Harris-Foulkes estimate = -1104.80285258 Ry estimated scf accuracy < 0.00580903 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 5.7 total cpu time spent up to now is 84.9 secs total energy = -1104.80464193 Ry Harris-Foulkes estimate = -1104.80492515 Ry estimated scf accuracy < 0.00126399 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 93.4 secs total energy = -1104.80463362 Ry Harris-Foulkes estimate = -1104.80470894 Ry estimated scf accuracy < 0.00031313 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.2 total cpu time spent up to now is 103.3 secs total energy = -1104.80467619 Ry Harris-Foulkes estimate = -1104.80468126 Ry estimated scf accuracy < 0.00002092 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.3 total cpu time spent up to now is 115.4 secs total energy = -1104.80468246 Ry Harris-Foulkes estimate = -1104.80468295 Ry estimated scf accuracy < 0.00000206 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.1 secs total energy = -1104.80468260 Ry Harris-Foulkes estimate = -1104.80468265 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 2.7 total cpu time spent up to now is 137.1 secs total energy = -1104.80468262 Ry Harris-Foulkes estimate = -1104.80468262 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 147.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8409 PWs) bands (ev): -12.8554 -12.8554 -12.8536 -12.8536 -12.8536 -12.8536 -12.8491 -12.8491 -12.7797 -12.7797 -12.7797 -12.7797 -12.7698 -12.7698 -12.7698 -12.7698 -9.9243 -9.9243 -9.9153 -9.9153 -9.9054 -9.9054 -9.9054 -9.9054 -9.8573 -9.8573 -9.8573 -9.8573 -9.8232 -9.8232 -9.8232 -9.8232 -9.8191 -9.8191 -9.7915 -9.7915 -9.7796 -9.7796 -9.7796 -9.7796 -3.4300 -3.4300 -1.9425 -1.9425 -1.9425 -1.9425 -1.9294 -1.9294 0.8290 0.8290 0.8342 0.8342 0.8342 0.8342 1.4647 1.4647 6.2009 6.2009 6.2009 6.2009 6.3235 6.3235 6.6034 6.6034 6.8147 6.8147 6.9686 6.9686 6.9686 6.9686 7.3552 7.3552 7.3552 7.3552 7.5581 7.5581 7.5581 7.5581 8.3097 8.3097 8.5094 8.5094 8.5094 8.5094 8.7042 8.7042 8.9621 8.9621 8.9621 8.9621 9.6964 9.6964 9.7317 9.7317 9.7317 9.7317 9.7768 9.7768 9.7923 9.7923 9.7923 9.7923 9.8978 9.8978 9.8978 9.8978 9.9560 9.9560 10.0075 10.0075 10.0857 10.0857 10.0857 10.0857 10.2016 10.2016 10.3317 10.3317 10.3317 10.3317 10.9777 10.9777 10.9777 10.9777 11.0191 11.0191 12.8732 12.8732 13.1292 13.1292 13.1292 13.1292 13.3170 13.3170 14.4237 14.4237 14.4237 14.4237 14.7103 14.7103 15.9659 15.9659 15.9659 15.9659 16.5872 16.5872 17.4929 17.4929 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 ( 8561 PWs) bands (ev): -12.8560 -12.8550 -12.8545 -12.8538 -12.8534 -12.8514 -12.8512 -12.8483 -12.7794 -12.7793 -12.7788 -12.7787 -12.7735 -12.7733 -12.7675 -12.7674 -9.9289 -9.9227 -9.9165 -9.9095 -9.9090 -9.9088 -9.9050 -9.9034 -9.8597 -9.8589 -9.8511 -9.8508 -9.8318 -9.8296 -9.8214 -9.8193 -9.8163 -9.8130 -9.7946 -9.7909 -9.7898 -9.7825 -9.7758 -9.7733 -3.2609 -3.2608 -2.2552 -2.2525 -1.9107 -1.9077 -1.8723 -1.8635 0.5979 0.6049 0.8946 0.8960 1.1648 1.1655 1.2786 1.2819 5.8095 5.8235 5.8814 5.9176 6.1024 6.1422 6.4655 6.5123 6.6316 6.6422 6.7365 6.7603 7.2414 7.3130 7.6806 7.7064 7.7417 7.7547 7.7688 7.9070 7.9665 8.0236 8.2350 8.3004 8.4254 8.4791 8.5962 8.6918 8.8711 8.8985 9.0354 9.1582 9.2114 9.2952 9.3620 9.4115 9.4537 9.4846 9.7346 9.7410 9.7607 9.7659 9.8000 9.8301 9.8419 9.8579 9.8663 9.8799 9.9181 9.9237 9.9514 9.9655 9.9774 9.9929 10.1066 10.1375 10.1559 10.1686 10.2142 10.2505 10.3810 10.4097 10.6376 10.6785 11.0314 11.0315 11.1364 11.1791 11.3473 11.3864 12.6068 12.6331 12.8863 12.9537 13.1846 13.2952 13.5238 13.6020 13.7538 13.9741 14.2377 14.4228 14.5270 14.5361 15.0917 15.1607 15.5453 15.6686 16.9304 17.1112 17.1762 17.1837 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 0.9999 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8578 PWs) bands (ev): -12.8557 -12.8557 -12.8537 -12.8537 -12.8531 -12.8531 -12.8493 -12.8493 -12.7781 -12.7781 -12.7771 -12.7771 -12.7770 -12.7770 -12.7667 -12.7667 -9.9281 -9.9281 -9.9114 -9.9114 -9.9092 -9.9092 -9.9047 -9.9047 -9.8593 -9.8593 -9.8419 -9.8419 -9.8403 -9.8403 -9.8200 -9.8200 -9.8049 -9.8049 -9.8029 -9.8029 -9.7862 -9.7862 -9.7724 -9.7724 -2.8042 -2.8042 -2.8040 -2.8040 -1.8685 -1.8685 -1.8621 -1.8621 0.7515 0.7515 0.7554 0.7554 1.2052 1.2052 1.2082 1.2082 5.5250 5.5250 5.5697 5.5697 6.1986 6.1986 6.2624 6.2624 6.5678 6.5678 6.7199 6.7199 7.6197 7.6197 7.8055 7.8055 7.8817 7.8817 7.8908 7.8908 8.4271 8.4271 8.5097 8.5097 8.6236 8.6236 8.8320 8.8320 8.9378 8.9378 9.0344 9.0344 9.2449 9.2449 9.2477 9.2477 9.5792 9.5792 9.6498 9.6498 9.7725 9.7725 9.8079 9.8079 9.8865 9.8865 9.8873 9.8873 9.9478 9.9478 9.9665 9.9665 10.0733 10.0733 10.1041 10.1041 10.2684 10.2684 10.3032 10.3032 10.3883 10.3883 10.4250 10.4250 11.3292 11.3292 11.3397 11.3397 12.1037 12.1037 12.2251 12.2251 12.6929 12.6929 12.7993 12.7993 13.8463 13.8463 13.9384 13.9384 14.1088 14.1088 14.5088 14.5088 14.8138 14.8138 15.0473 15.0473 16.4870 16.4870 16.5054 16.5054 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 = 0.0000 0.2500 0.2500 ( 8548 PWs) bands (ev): -12.8562 -12.8556 -12.8546 -12.8539 -12.8521 -12.8516 -12.8513 -12.8484 -12.7799 -12.7797 -12.7777 -12.7776 -12.7741 -12.7740 -12.7675 -12.7674 -9.9291 -9.9243 -9.9157 -9.9138 -9.9100 -9.9062 -9.9040 -9.9035 -9.8583 -9.8576 -9.8485 -9.8480 -9.8336 -9.8333 -9.8227 -9.8210 -9.8137 -9.8085 -9.7968 -9.7921 -9.7896 -9.7834 -9.7761 -9.7732 -3.1007 -3.1004 -2.2647 -2.2601 -2.0590 -2.0544 -1.8833 -1.8788 0.4890 0.4957 0.9071 0.9101 1.1351 1.1400 1.2646 1.2664 5.5434 5.6969 5.7608 5.8266 6.1087 6.3043 6.3954 6.4399 6.6171 6.7120 6.7774 6.9268 7.0311 7.1580 7.4571 7.5985 7.8788 7.9144 8.0579 8.0928 8.2119 8.2325 8.3152 8.3828 8.6056 8.6773 8.8002 8.8270 8.9152 9.0875 9.1161 9.1933 9.3288 9.3500 9.3901 9.4847 9.5223 9.5425 9.7299 9.7410 9.7643 9.7722 9.7949 9.8055 9.8388 9.8560 9.8772 9.8939 9.9200 9.9483 9.9741 9.9910 10.0382 10.0606 10.0837 10.1357 10.1785 10.1910 10.2558 10.3345 10.3808 10.4075 10.6319 10.7223 11.1553 11.2071 11.2238 11.3531 11.6444 11.7285 12.3276 12.4786 12.7122 12.7247 12.8740 13.0643 13.1872 13.4067 13.6059 13.7625 14.0620 14.2392 14.4467 14.5362 14.8147 15.0797 15.5683 15.6261 16.5666 16.6351 16.8545 16.9713 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8542 PWs) bands (ev): -12.8560 -12.8560 -12.8545 -12.8545 -12.8519 -12.8519 -12.8494 -12.8494 -12.7794 -12.7794 -12.7778 -12.7778 -12.7741 -12.7741 -12.7677 -12.7677 -9.9273 -9.9273 -9.9168 -9.9168 -9.9067 -9.9067 -9.9038 -9.9038 -9.8566 -9.8566 -9.8437 -9.8437 -9.8380 -9.8380 -9.8234 -9.8234 -9.8055 -9.8055 -9.7994 -9.7994 -9.7859 -9.7859 -9.7745 -9.7745 -2.6797 -2.6797 -2.6784 -2.6784 -1.9804 -1.9804 -1.9746 -1.9746 0.5973 0.5973 0.6030 0.6030 1.2417 1.2417 1.2435 1.2435 5.3826 5.3826 5.5075 5.5075 6.2147 6.2147 6.4502 6.4502 6.8074 6.8074 6.9547 6.9547 7.2441 7.2441 7.5436 7.5436 8.1740 8.1740 8.2383 8.2383 8.3621 8.3621 8.4926 8.4926 8.6346 8.6346 8.8423 8.8423 9.0457 9.0457 9.2226 9.2226 9.2851 9.2851 9.4072 9.4072 9.6426 9.6426 9.7231 9.7231 9.7963 9.7963 9.8288 9.8288 9.8520 9.8520 9.8988 9.8988 9.9209 9.9209 10.0366 10.0366 10.0732 10.0732 10.1702 10.1702 10.2163 10.2163 10.2599 10.2599 10.4134 10.4134 10.5185 10.5185 11.3982 11.3982 11.4436 11.4436 12.0250 12.0250 12.1477 12.1477 12.5954 12.5954 12.8982 12.8982 13.2931 13.2931 13.5141 13.5141 14.2332 14.2332 14.4360 14.4360 14.5296 14.5296 15.1433 15.1433 16.4284 16.4284 16.5444 16.5444 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 0.9963 0.9963 0.9062 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8540 PWs) bands (ev): -12.8556 -12.8556 -12.8556 -12.8556 -12.8503 -12.8503 -12.8503 -12.8503 -12.7791 -12.7791 -12.7791 -12.7791 -12.7704 -12.7704 -12.7704 -12.7704 -9.9235 -9.9235 -9.9235 -9.9235 -9.9043 -9.9043 -9.9043 -9.9043 -9.8502 -9.8502 -9.8502 -9.8502 -9.8306 -9.8306 -9.8306 -9.8306 -9.8019 -9.8019 -9.8019 -9.8019 -9.7804 -9.7804 -9.7804 -9.7804 -2.4601 -2.4601 -2.4601 -2.4601 -2.1886 -2.1886 -2.1886 -2.1886 0.4934 0.4934 0.4934 0.4934 1.2384 1.2384 1.2384 1.2384 5.6256 5.6256 5.6256 5.6256 5.8420 5.8420 5.8420 5.8420 7.1816 7.1816 7.1816 7.1816 7.6145 7.6145 7.6145 7.6145 8.2800 8.2800 8.2800 8.2800 8.5002 8.5002 8.5002 8.5002 8.8186 8.8186 8.8186 8.8186 9.2378 9.2378 9.2378 9.2378 9.4125 9.4125 9.4125 9.4125 9.5287 9.5287 9.5287 9.5287 9.7698 9.7698 9.7698 9.7698 9.8546 9.8546 9.8546 9.8546 10.0163 10.0163 10.0163 10.0163 10.0635 10.0635 10.0635 10.0635 10.4599 10.4599 10.4599 10.4599 10.5598 10.5598 10.5598 10.5598 11.6918 11.6918 11.6918 11.6918 11.8411 11.8411 11.8411 11.8411 12.4039 12.4039 12.4039 12.4039 12.9765 12.9765 12.9765 12.9765 14.3460 14.3460 14.3460 14.3460 15.0877 15.0877 15.0877 15.0877 16.5166 16.5166 16.5166 16.5166 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 ( 8493 PWs) bands (ev): -12.8562 -12.8560 -12.8543 -12.8534 -12.8529 -12.8525 -12.8501 -12.8483 -12.7810 -12.7801 -12.7766 -12.7755 -12.7747 -12.7745 -12.7681 -12.7677 -9.9290 -9.9246 -9.9164 -9.9147 -9.9120 -9.9099 -9.9026 -9.9001 -9.8578 -9.8527 -9.8481 -9.8449 -9.8378 -9.8325 -9.8258 -9.8226 -9.8120 -9.8059 -9.7976 -9.7900 -9.7898 -9.7855 -9.7774 -9.7738 -2.9508 -2.9504 -2.2456 -2.2375 -2.1105 -2.1026 -1.9577 -1.9536 0.4044 0.4100 0.8227 0.8246 1.1318 1.1327 1.1349 1.1372 5.6758 5.6814 5.7105 5.8692 5.9308 6.1001 6.5002 6.5075 6.6995 6.7094 7.0739 7.2075 7.2227 7.3983 7.5534 7.6193 7.7932 8.0118 8.0174 8.0534 8.0888 8.1581 8.5282 8.5596 8.7390 8.7462 8.8889 8.9997 9.0755 9.1184 9.1300 9.2542 9.3650 9.4049 9.4122 9.4689 9.5880 9.6613 9.6763 9.7571 9.7583 9.7663 9.7920 9.8172 9.8208 9.8449 9.8510 9.8664 9.8689 9.9093 9.9296 9.9511 10.0617 10.0700 10.0956 10.1130 10.1751 10.1908 10.2730 10.3249 10.4291 10.4681 10.4898 10.5592 11.1656 11.2382 11.5017 11.5232 11.9421 12.0351 12.2822 12.2975 12.4170 12.4521 12.8853 13.0239 13.2561 13.3667 13.5093 13.7751 13.8090 13.8385 14.2529 14.3501 14.8652 14.9186 15.3869 15.4872 16.1310 16.1519 16.7122 16.8422 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 0.1193 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8514 PWs) bands (ev): -12.8561 -12.8561 -12.8543 -12.8543 -12.8526 -12.8526 -12.8489 -12.8489 -12.7808 -12.7808 -12.7757 -12.7757 -12.7740 -12.7740 -12.7685 -12.7685 -9.9267 -9.9267 -9.9176 -9.9176 -9.9116 -9.9116 -9.9000 -9.9000 -9.8536 -9.8536 -9.8413 -9.8413 -9.8396 -9.8396 -9.8261 -9.8261 -9.8065 -9.8065 -9.7954 -9.7954 -9.7867 -9.7867 -9.7766 -9.7766 -2.5701 -2.5701 -2.5668 -2.5668 -2.0416 -2.0416 -2.0351 -2.0351 0.5118 0.5118 0.5179 0.5179 1.0893 1.0893 1.0931 1.0931 5.6461 5.6461 5.7984 5.7984 6.1436 6.1436 6.2854 6.2854 6.7880 6.7880 6.9162 6.9162 7.7255 7.7255 7.8330 7.8330 8.1067 8.1067 8.2157 8.2157 8.3679 8.3679 8.4456 8.4456 8.7114 8.7114 8.9666 8.9666 9.1588 9.1588 9.3123 9.3123 9.4071 9.4071 9.5076 9.5076 9.6303 9.6303 9.6998 9.6998 9.7569 9.7569 9.7837 9.7837 9.8366 9.8366 9.8927 9.8927 9.9267 9.9267 9.9820 9.9820 10.0410 10.0410 10.0835 10.0835 10.1909 10.1909 10.2092 10.2092 10.4085 10.4085 10.5626 10.5626 11.3474 11.3474 11.3940 11.3940 11.9056 11.9056 11.9931 11.9931 12.3973 12.3973 12.8332 12.8332 13.1664 13.1664 13.4646 13.4646 14.2167 14.2167 14.3834 14.3834 14.7434 14.7434 15.1284 15.1284 16.3027 16.3027 16.3680 16.3680 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 0.9999 0.9999 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8536 PWs) bands (ev): -12.8557 -12.8557 -12.8550 -12.8550 -12.8527 -12.8527 -12.8485 -12.8485 -12.7814 -12.7814 -12.7757 -12.7757 -12.7716 -12.7716 -12.7704 -12.7704 -9.9243 -9.9243 -9.9216 -9.9216 -9.9130 -9.9130 -9.8983 -9.8983 -9.8471 -9.8471 -9.8466 -9.8466 -9.8333 -9.8333 -9.8326 -9.8326 -9.8061 -9.8061 -9.7943 -9.7943 -9.7838 -9.7838 -9.7810 -9.7810 -2.3825 -2.3825 -2.3802 -2.3802 -2.1799 -2.1799 -2.1765 -2.1765 0.4378 0.4378 0.4411 0.4411 0.9500 0.9500 0.9500 0.9500 5.8670 5.8670 5.8872 5.8872 6.0740 6.0740 6.1119 6.1119 7.2712 7.2712 7.3326 7.3326 7.6199 7.6199 7.7185 7.7185 8.2543 8.2543 8.2944 8.2944 8.3098 8.3098 8.3534 8.3534 9.0141 9.0141 9.0552 9.0552 9.3387 9.3387 9.3662 9.3662 9.4726 9.4726 9.5343 9.5343 9.5607 9.5607 9.5939 9.5939 9.7631 9.7631 9.7655 9.7655 9.8066 9.8066 9.8370 9.8370 9.9512 9.9512 9.9678 9.9678 10.0423 10.0423 10.0528 10.0528 10.3601 10.3601 10.3755 10.3755 10.4136 10.4136 10.4505 10.4505 11.2310 11.2310 11.3256 11.3256 11.4514 11.4514 11.5410 11.5410 12.6263 12.6263 12.8782 12.8782 12.9249 12.9249 13.3143 13.3143 14.2068 14.2068 14.5176 14.5176 14.7250 14.7250 14.7613 14.7613 16.2038 16.2038 16.2268 16.2268 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 0.8451 0.8451 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8480 PWs) bands (ev): -12.8547 -12.8547 -12.8547 -12.8547 -12.8547 -12.8547 -12.8478 -12.8478 -12.7822 -12.7822 -12.7723 -12.7723 -12.7723 -12.7723 -12.7723 -12.7723 -9.9208 -9.9208 -9.9208 -9.9208 -9.9208 -9.9208 -9.8963 -9.8963 -9.8398 -9.8398 -9.8398 -9.8398 -9.8398 -9.8398 -9.8383 -9.8383 -9.8067 -9.8067 -9.7864 -9.7864 -9.7864 -9.7864 -9.7864 -9.7864 -2.2355 -2.2355 -2.2355 -2.2355 -2.2355 -2.2355 -2.2270 -2.2270 0.5290 0.5290 0.5354 0.5354 0.5354 0.5354 0.5354 0.5354 6.1766 6.1766 6.2478 6.2478 6.2478 6.2478 6.2478 6.2478 7.4305 7.4305 7.6847 7.6847 7.6847 7.6847 7.6847 7.6847 8.0356 8.0356 8.0356 8.0356 8.0356 8.0356 8.1319 8.1319 9.4897 9.4897 9.4897 9.4897 9.4897 9.4897 9.6506 9.6506 9.6983 9.6983 9.6983 9.6983 9.6983 9.6983 9.7216 9.7216 9.7765 9.7765 9.7765 9.7765 9.7765 9.7765 9.8033 9.8033 9.9083 9.9083 9.9083 9.9083 9.9083 9.9083 10.1676 10.1676 10.1732 10.1732 10.4053 10.4053 10.4053 10.4053 10.4053 10.4053 10.8881 10.8881 10.9614 10.9614 10.9614 10.9614 10.9614 10.9614 12.7481 12.7481 12.7481 12.7481 12.7481 12.7481 13.2843 13.2843 14.1173 14.1173 14.2720 14.2720 14.2720 14.2720 14.2720 14.2720 16.5609 16.5609 16.8703 16.8703 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 ( 8542 PWs) bands (ev): -12.8560 -12.8560 -12.8545 -12.8545 -12.8519 -12.8519 -12.8494 -12.8494 -12.7794 -12.7794 -12.7778 -12.7778 -12.7742 -12.7742 -12.7676 -12.7676 -9.9273 -9.9273 -9.9168 -9.9168 -9.9065 -9.9065 -9.9039 -9.9039 -9.8566 -9.8566 -9.8440 -9.8440 -9.8377 -9.8377 -9.8234 -9.8234 -9.8053 -9.8053 -9.7997 -9.7997 -9.7857 -9.7857 -9.7746 -9.7746 -2.6807 -2.6807 -2.6771 -2.6771 -1.9819 -1.9819 -1.9741 -1.9741 0.6151 0.6151 0.6193 0.6193 1.2143 1.2143 1.2191 1.2191 5.7265 5.7265 5.9018 5.9018 5.9987 5.9987 6.0843 6.0843 6.3427 6.3427 6.5637 6.5637 7.6968 7.6968 7.7306 7.7306 8.1893 8.1893 8.3148 8.3148 8.3779 8.3779 8.4663 8.4663 8.7274 8.7274 8.8320 8.8320 9.0146 9.0146 9.1212 9.1212 9.4896 9.4896 9.5637 9.5637 9.6377 9.6377 9.6731 9.6731 9.7122 9.7122 9.7645 9.7645 9.8667 9.8667 9.9071 9.9071 9.9578 9.9578 10.0144 10.0144 10.0957 10.0957 10.1527 10.1527 10.2425 10.2425 10.2988 10.2988 10.4525 10.4525 10.6282 10.6282 11.3628 11.3628 11.4152 11.4152 11.8576 11.8576 11.9299 11.9299 12.5125 12.5125 12.6991 12.6991 13.1653 13.1653 13.3538 13.3538 14.2686 14.2686 14.6985 14.6985 14.9391 14.9391 15.3147 15.3147 16.5882 16.5882 16.7500 16.7500 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 0.9997 0.9997 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4745 ev ! total energy = -1104.80468262 Ry Harris-Foulkes estimate = -1104.80468262 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -289.31369896 Ry hartree contribution = 255.04487755 Ry xc contribution = -322.44586723 Ry ewald contribution = -748.08975866 Ry smearing contrib. (-TS) = -0.00023533 Ry convergence has been achieved in 12 iterations Writing output data file NiBiSe.save init_run : 8.62s CPU 4.98s WALL ( 1 calls) electrons : 198.18s CPU 139.40s WALL ( 1 calls) Called by init_run: wfcinit : 6.89s CPU 3.95s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 152.07s CPU 114.50s WALL ( 12 calls) sum_band : 37.41s CPU 20.01s WALL ( 12 calls) v_of_rho : 0.72s CPU 0.38s WALL ( 13 calls) v_h : 0.12s CPU 0.06s WALL ( 13 calls) v_xc : 0.61s CPU 0.32s WALL ( 13 calls) newd : 7.66s CPU 4.35s WALL ( 13 calls) mix_rho : 0.38s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.11s WALL ( 275 calls) cegterg : 148.87s CPU 112.75s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.46s CPU 2.26s WALL ( 132 calls) addusdens : 2.60s CPU 1.68s WALL ( 12 calls) Called by *egterg: h_psi : 104.42s CPU 70.92s WALL ( 497 calls) s_psi : 6.53s CPU 4.96s WALL ( 497 calls) g_psi : 0.03s CPU 0.05s WALL ( 354 calls) cdiaghg : 32.68s CPU 30.87s WALL ( 486 calls) cegterg:over : 3.65s CPU 3.60s WALL ( 354 calls) cegterg:upda : 2.70s CPU 2.20s WALL ( 354 calls) cegterg:last : 0.94s CPU 0.91s WALL ( 132 calls) cdiaghg:chol : 1.19s CPU 1.11s WALL ( 486 calls) cdiaghg:inve : 0.89s CPU 0.87s WALL ( 486 calls) cdiaghg:para : 2.22s CPU 2.08s WALL ( 972 calls) Called by h_psi: h_psi:vloc : 92.51s CPU 62.41s WALL ( 497 calls) h_psi:vnl : 11.77s CPU 8.43s WALL ( 497 calls) add_vuspsi : 6.43s CPU 4.51s WALL ( 497 calls) General routines calbec : 8.67s CPU 5.64s WALL ( 629 calls) fft : 1.84s CPU 0.99s WALL ( 387 calls) ffts : 0.20s CPU 0.10s WALL ( 100 calls) fftw : 113.90s CPU 73.32s WALL ( 241264 calls) interpolate : 0.54s CPU 0.29s WALL ( 100 calls) Parallel routines fft_scatter : 84.51s CPU 56.22s WALL ( 241751 calls) PWSCF : 3m34.87s CPU 2m38.35s WALL This run was terminated on: 21:24:57 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=