Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 5 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 86 24 3614 3614 532 Max 87 87 25 3617 3617 535 Sum 3125 3125 869 130195 130195 19213 bravais-lattice index = 14 lattice parameter (alat) = 11.0436 a.u. unit-cell volume = 1346.8745 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.043559 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Co 17.00 58.93320 Co( 1.00) Sb 5.00 121.76000 Sb( 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: 130195 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 920, 134) NL pseudopotentials 2.86 Mb ( 460, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3616) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.52 Mb ( 920, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 111.99637, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 = 9.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.2 secs total energy = -1287.59275380 Ry Harris-Foulkes estimate = -1288.29148987 Ry estimated scf accuracy < 1.09564679 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.6 secs total energy = -1287.63774074 Ry Harris-Foulkes estimate = -1287.86308524 Ry estimated scf accuracy < 0.33880302 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 42.7 secs total energy = -1287.47698022 Ry Harris-Foulkes estimate = -1288.17792130 Ry estimated scf accuracy < 3.44395453 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 51.7 secs total energy = -1287.81069912 Ry Harris-Foulkes estimate = -1287.81979066 Ry estimated scf accuracy < 0.02188516 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 3.6 total cpu time spent up to now is 61.3 secs total energy = -1287.81576015 Ry Harris-Foulkes estimate = -1287.81629092 Ry estimated scf accuracy < 0.00137176 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.2 total cpu time spent up to now is 70.8 secs total energy = -1287.81610577 Ry Harris-Foulkes estimate = -1287.81608900 Ry estimated scf accuracy < 0.00005945 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-08, avg # of iterations = 2.3 total cpu time spent up to now is 79.9 secs total energy = -1287.81614666 Ry Harris-Foulkes estimate = -1287.81612499 Ry estimated scf accuracy < 0.00000586 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 3.0 negative rho (up, down): 1.773E-04 0.000E+00 total cpu time spent up to now is 89.4 secs total energy = -1287.81615737 Ry Harris-Foulkes estimate = -1287.81615839 Ry estimated scf accuracy < 0.00000257 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.0 negative rho (up, down): 4.103E-04 0.000E+00 total cpu time spent up to now is 99.9 secs total energy = -1287.81618740 Ry Harris-Foulkes estimate = -1287.81619216 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 3.0 negative rho (up, down): 4.583E-04 0.000E+00 total cpu time spent up to now is 110.9 secs total energy = -1287.81619791 Ry Harris-Foulkes estimate = -1287.81619814 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 3.0 negative rho (up, down): 4.583E-04 0.000E+00 total cpu time spent up to now is 121.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16279 PWs) bands (ev): -80.2248 -80.2248 -80.2239 -80.2239 -80.2239 -80.2239 -80.2239 -80.2239 -45.9142 -45.9142 -45.9139 -45.9139 -45.9139 -45.9139 -45.9134 -45.9134 -44.2196 -44.2196 -44.2196 -44.2196 -44.2190 -44.2190 -44.2190 -44.2190 -44.1360 -44.1360 -44.1357 -44.1357 -44.1354 -44.1354 -44.1354 -44.1354 -3.6921 -3.6921 -2.0888 -2.0888 -2.0888 -2.0888 -2.0851 -2.0851 1.9691 1.9691 1.9780 1.9780 1.9780 1.9780 2.7464 2.7464 5.5902 5.5902 5.5902 5.5902 5.6239 5.6239 6.4583 6.4583 6.5756 6.5756 6.5756 6.5756 6.8757 6.8757 6.8757 6.8757 7.1956 7.1956 7.2948 7.2948 7.2948 7.2948 8.0288 8.0288 8.2446 8.2446 8.2704 8.2704 8.2704 8.2704 8.8585 8.8585 8.8585 8.8585 9.8887 9.8887 9.9406 9.9406 9.9406 9.9406 10.0582 10.0582 10.0992 10.0992 10.0992 10.0992 10.2276 10.2276 10.2276 10.2276 10.4588 10.4588 10.4588 10.4588 10.4737 10.4737 10.4989 10.4989 10.6610 10.6610 10.6794 10.6794 10.6794 10.6794 11.8592 11.8592 11.8592 11.8592 11.8873 11.8873 12.7869 12.7869 13.8767 13.8767 13.8767 13.8767 13.9746 13.9746 15.0674 15.0674 15.0674 15.0674 15.3922 15.3922 15.8266 15.8266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16295 PWs) bands (ev): -80.2247 -80.2247 -80.2243 -80.2243 -80.2241 -80.2241 -80.2239 -80.2239 -45.9142 -45.9141 -45.9140 -45.9140 -45.9139 -45.9139 -45.9135 -45.9135 -44.2196 -44.2196 -44.2196 -44.2195 -44.2191 -44.2191 -44.2191 -44.2191 -44.1360 -44.1359 -44.1357 -44.1357 -44.1354 -44.1354 -44.1354 -44.1354 -3.5086 -3.5085 -2.4463 -2.4446 -2.0471 -2.0452 -1.9738 -1.9736 1.5394 1.5471 2.0553 2.0594 2.4517 2.4527 2.5516 2.5558 5.3341 5.3352 5.3722 5.3847 5.5191 5.5576 6.1214 6.1260 6.3443 6.3736 6.5582 6.5647 6.8657 6.9075 7.0976 7.0976 7.3506 7.3647 7.4636 7.4861 7.6382 7.6595 7.8419 7.8424 8.2074 8.3033 8.3238 8.4153 8.9232 8.9676 9.0859 9.1338 9.2340 9.2908 9.4743 9.4950 9.5498 9.5523 10.0032 10.0226 10.0776 10.0904 10.1125 10.1246 10.1860 10.2333 10.2375 10.2560 10.2670 10.2924 10.3206 10.3636 10.4048 10.4166 10.5644 10.5653 10.5964 10.6135 10.7041 10.7146 10.8223 10.8716 11.0439 11.0464 11.8319 11.8381 12.0093 12.0341 12.2318 12.2462 12.9411 12.9833 13.6952 13.7174 13.8459 13.9309 14.1395 14.1809 14.3570 14.3736 14.9077 14.9562 15.1117 15.1236 15.3687 15.4815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16240 PWs) bands (ev): -80.2241 -80.2241 -80.2241 -80.2241 -80.2236 -80.2236 -80.2236 -80.2236 -45.9140 -45.9140 -45.9140 -45.9140 -45.9136 -45.9136 -45.9136 -45.9136 -44.2194 -44.2194 -44.2194 -44.2194 -44.2191 -44.2191 -44.2191 -44.2191 -44.1358 -44.1358 -44.1356 -44.1356 -44.1354 -44.1354 -44.1353 -44.1353 -3.0208 -3.0208 -3.0203 -3.0203 -1.9781 -1.9781 -1.9761 -1.9761 1.6904 1.6904 1.6979 1.6979 2.5805 2.5805 2.5820 2.5820 5.0891 5.0891 5.0977 5.0977 5.7804 5.7804 5.7950 5.7950 6.2526 6.2526 6.2803 6.2803 7.0230 7.0230 7.0661 7.0661 7.4498 7.4498 7.4558 7.4558 8.2513 8.2513 8.2696 8.2696 8.4130 8.4130 8.5606 8.5606 9.1135 9.1135 9.2140 9.2140 9.3275 9.3275 9.3675 9.3675 9.7108 9.7108 9.7635 9.7635 10.0639 10.0639 10.0690 10.0690 10.1965 10.1965 10.2445 10.2445 10.2814 10.2814 10.3270 10.3270 10.5558 10.5558 10.6005 10.6005 10.7032 10.7032 10.7255 10.7255 10.9286 10.9286 10.9798 10.9798 12.0634 12.0634 12.0650 12.0650 13.0854 13.0854 13.1308 13.1308 13.5284 13.5284 13.5411 13.5411 14.2755 14.2755 14.2871 14.2871 14.6919 14.6919 14.7846 14.7846 15.2320 15.2320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16294 PWs) bands (ev): -80.2247 -80.2247 -80.2245 -80.2245 -80.2241 -80.2241 -80.2238 -80.2238 -45.9141 -45.9141 -45.9140 -45.9140 -45.9139 -45.9138 -45.9136 -45.9136 -44.2196 -44.2196 -44.2195 -44.2195 -44.2192 -44.2192 -44.2191 -44.2191 -44.1360 -44.1359 -44.1357 -44.1356 -44.1355 -44.1355 -44.1354 -44.1354 -3.3362 -3.3359 -2.4758 -2.4734 -2.1754 -2.1736 -1.9805 -1.9786 1.3639 1.3704 1.9467 1.9496 2.3673 2.3698 2.6746 2.6775 5.1092 5.1511 5.2809 5.3157 5.6900 5.7522 6.0736 6.0833 6.3032 6.3128 6.5370 6.5533 6.6440 6.6800 7.3153 7.3212 7.4288 7.4519 7.4695 7.5031 7.7482 7.7554 7.9112 7.9380 8.4179 8.5099 8.6944 8.7263 8.8752 8.8942 9.1876 9.2165 9.4508 9.4844 9.5520 9.5843 9.5926 9.6048 10.0196 10.0350 10.0674 10.0766 10.1362 10.1558 10.1762 10.1931 10.2426 10.2510 10.2856 10.3048 10.3404 10.3674 10.4398 10.4447 10.5383 10.5996 10.6725 10.6837 10.7430 10.7927 10.7945 10.8431 11.1050 11.1684 11.9242 11.9270 12.0617 12.1353 12.6353 12.6687 13.0222 13.1016 13.3780 13.4599 13.5349 13.5732 13.8733 14.0034 14.3228 14.4310 14.4787 14.6389 14.9310 15.0116 15.1518 15.3414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16274 PWs) bands (ev): -80.2244 -80.2244 -80.2244 -80.2244 -80.2238 -80.2238 -80.2238 -80.2238 -45.9140 -45.9140 -45.9139 -45.9139 -45.9138 -45.9138 -45.9137 -45.9137 -44.2195 -44.2195 -44.2194 -44.2194 -44.2192 -44.2192 -44.2191 -44.2191 -44.1358 -44.1358 -44.1357 -44.1357 -44.1355 -44.1355 -44.1354 -44.1354 -2.8927 -2.8927 -2.8912 -2.8912 -2.0897 -2.0897 -2.0870 -2.0870 1.4850 1.4850 1.4906 1.4906 2.5613 2.5613 2.5641 2.5641 5.3940 5.3940 5.4297 5.4297 5.5785 5.5785 5.6286 5.6286 6.0201 6.0201 6.0701 6.0701 7.1902 7.1902 7.1932 7.1932 7.7494 7.7494 7.7699 7.7699 8.1116 8.1116 8.1402 8.1402 8.6212 8.6212 8.7536 8.7536 9.0427 9.0427 9.1088 9.1088 9.6356 9.6356 9.6773 9.6773 9.8332 9.8332 9.8550 9.8550 9.9762 9.9762 10.0307 10.0307 10.2103 10.2103 10.2514 10.2514 10.3464 10.3464 10.3842 10.3842 10.5651 10.5651 10.6151 10.6151 10.6531 10.6531 10.6820 10.6820 10.9753 10.9753 11.0499 11.0499 12.1192 12.1192 12.1514 12.1514 12.7662 12.7662 12.7907 12.7907 13.3467 13.3467 13.3937 13.3937 13.9749 13.9749 14.0174 14.0174 14.7370 14.7370 14.9105 14.9105 15.2874 15.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16276 PWs) bands (ev): -80.2242 -80.2242 -80.2242 -80.2242 -80.2240 -80.2240 -80.2240 -80.2240 -45.9139 -45.9139 -45.9139 -45.9139 -45.9138 -45.9138 -45.9138 -45.9138 -44.2195 -44.2195 -44.2195 -44.2195 -44.2191 -44.2191 -44.2191 -44.2191 -44.1357 -44.1357 -44.1357 -44.1357 -44.1354 -44.1354 -44.1354 -44.1354 -2.6913 -2.6913 -2.6913 -2.6913 -2.2753 -2.2753 -2.2753 -2.2753 1.2982 1.2982 1.2982 1.2982 2.6157 2.6157 2.6157 2.6157 5.1824 5.1824 5.1824 5.1824 5.3120 5.3120 5.3120 5.3120 6.7653 6.7653 6.7653 6.7653 7.2261 7.2261 7.2261 7.2261 7.9674 7.9674 7.9674 7.9674 8.1142 8.1142 8.1142 8.1142 8.8141 8.8141 8.8141 8.8141 9.0930 9.0930 9.0930 9.0930 9.5792 9.5792 9.5792 9.5792 9.6808 9.6808 9.6808 9.6808 10.0755 10.0755 10.0755 10.0755 10.1776 10.1776 10.1776 10.1776 10.4269 10.4269 10.4269 10.4269 10.4979 10.4979 10.4979 10.4979 10.8790 10.8790 10.8790 10.8790 11.0186 11.0186 11.0186 11.0186 12.5449 12.5449 12.5449 12.5449 12.5905 12.5905 12.5905 12.5905 13.1572 13.1572 13.1572 13.1572 13.6521 13.6521 13.6521 13.6521 14.8717 14.8717 14.8717 14.8717 15.2622 15.2622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16257 PWs) bands (ev): -80.2244 -80.2244 -80.2240 -80.2240 -80.2238 -80.2238 -80.2237 -80.2237 -45.9140 -45.9140 -45.9139 -45.9139 -45.9138 -45.9138 -45.9136 -45.9136 -44.2195 -44.2195 -44.2195 -44.2194 -44.2192 -44.2192 -44.2191 -44.2190 -44.1358 -44.1358 -44.1356 -44.1356 -44.1355 -44.1355 -44.1354 -44.1353 -3.1757 -3.1755 -2.4601 -2.4568 -2.2401 -2.2372 -2.0381 -2.0365 1.2286 1.2350 1.7612 1.7631 2.3408 2.3426 2.4671 2.4683 5.2375 5.2498 5.2634 5.2788 5.6815 5.7145 6.1649 6.1668 6.2802 6.2857 6.8555 6.9018 7.1016 7.1077 7.2237 7.2666 7.4182 7.4433 7.4840 7.4902 7.5147 7.5243 8.1530 8.1724 8.6096 8.6854 8.7682 8.7980 9.0771 9.0893 9.1038 9.1259 9.4443 9.4920 9.5050 9.5338 9.7963 9.8830 9.9098 9.9769 10.0959 10.1197 10.1197 10.1401 10.1444 10.1558 10.1917 10.2124 10.2188 10.2250 10.3108 10.3730 10.4543 10.4707 10.5586 10.5998 10.6701 10.6729 10.7470 10.7650 10.8933 10.9470 10.9655 11.0057 12.0708 12.1151 12.2422 12.2438 12.9734 12.9988 13.1400 13.1516 13.2135 13.2690 13.6059 13.6702 13.8301 13.9141 13.9179 13.9262 14.3363 14.3393 14.6669 14.6906 15.2404 15.3263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16268 PWs) bands (ev): -80.2243 -80.2243 -80.2243 -80.2243 -80.2238 -80.2238 -80.2238 -80.2238 -45.9139 -45.9139 -45.9139 -45.9139 -45.9138 -45.9138 -45.9137 -45.9137 -44.2195 -44.2195 -44.2194 -44.2194 -44.2193 -44.2193 -44.2190 -44.2190 -44.1358 -44.1358 -44.1356 -44.1356 -44.1355 -44.1355 -44.1354 -44.1354 -2.7765 -2.7765 -2.7751 -2.7751 -2.1559 -2.1559 -2.1535 -2.1535 1.3349 1.3349 1.3405 1.3405 2.3117 2.3117 2.3151 2.3151 5.2639 5.2639 5.2970 5.2970 5.9341 5.9341 5.9668 5.9668 6.4649 6.4649 6.4979 6.4979 7.1852 7.1852 7.2081 7.2081 7.7864 7.7864 7.8148 7.8148 8.0723 8.0723 8.1130 8.1130 8.6401 8.6401 8.7618 8.7618 9.3080 9.3080 9.3578 9.3578 9.4716 9.4716 9.5295 9.5295 9.8203 9.8203 9.8389 9.8389 10.0610 10.0610 10.0984 10.0984 10.1864 10.1864 10.2071 10.2071 10.3068 10.3068 10.3351 10.3351 10.4697 10.4697 10.5054 10.5054 10.6236 10.6236 10.6399 10.6399 10.9111 10.9111 10.9885 10.9885 12.2244 12.2244 12.2397 12.2397 12.8253 12.8253 12.8529 12.8529 13.2472 13.2472 13.3881 13.3881 13.9839 13.9839 14.0561 14.0561 14.5283 14.5283 14.6201 14.6201 15.0618 15.0618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16264 PWs) bands (ev): -80.2241 -80.2241 -80.2241 -80.2241 -80.2238 -80.2238 -80.2238 -80.2238 -45.9139 -45.9139 -45.9138 -45.9138 -45.9138 -45.9138 -45.9138 -45.9138 -44.2194 -44.2194 -44.2194 -44.2194 -44.2193 -44.2193 -44.2190 -44.2190 -44.1358 -44.1358 -44.1355 -44.1355 -44.1355 -44.1355 -44.1354 -44.1354 -2.5963 -2.5963 -2.5947 -2.5947 -2.2890 -2.2890 -2.2869 -2.2869 1.2255 1.2255 1.2295 1.2295 2.0596 2.0596 2.0623 2.0623 5.4734 5.4734 5.4807 5.4807 5.8393 5.8393 5.8398 5.8398 6.8814 6.8814 6.8950 6.8950 7.2613 7.2613 7.2757 7.2757 7.8449 7.8449 7.8493 7.8493 8.0442 8.0442 8.0597 8.0597 9.0237 9.0237 9.0400 9.0400 9.3461 9.3461 9.3606 9.3606 9.5884 9.5884 9.6141 9.6141 9.7009 9.7009 9.7185 9.7185 10.0776 10.0776 10.0793 10.0793 10.1417 10.1417 10.1464 10.1464 10.3568 10.3568 10.3617 10.3617 10.3837 10.3837 10.4178 10.4178 10.7406 10.7406 10.7534 10.7534 10.7832 10.7832 10.8086 10.8086 12.1700 12.1700 12.1883 12.1883 12.4039 12.4039 12.4320 12.4320 13.5203 13.5203 13.6142 13.6142 13.6613 13.6613 13.7618 13.7618 14.6753 14.6753 14.7642 14.7642 14.8736 14.8736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16368 PWs) bands (ev): -80.2247 -80.2247 -80.2247 -80.2247 -80.2247 -80.2247 -80.2247 -80.2247 -45.9141 -45.9141 -45.9140 -45.9140 -45.9140 -45.9140 -45.9140 -45.9140 -44.2196 -44.2196 -44.2196 -44.2196 -44.2196 -44.2196 -44.2191 -44.2191 -44.1360 -44.1360 -44.1356 -44.1356 -44.1356 -44.1356 -44.1356 -44.1356 -2.4009 -2.4009 -2.4009 -2.4009 -2.4009 -2.4009 -2.3956 -2.3956 1.3844 1.3844 1.3939 1.3939 1.3939 1.3939 1.3939 1.3939 5.9549 5.9549 5.9549 5.9549 5.9549 5.9549 5.9709 5.9709 7.3829 7.3829 7.3829 7.3829 7.3829 7.3829 7.4002 7.4002 7.5043 7.5043 7.5990 7.5990 7.5990 7.5990 7.5990 7.5990 9.6859 9.6859 9.6859 9.6859 9.6859 9.6859 9.7638 9.7638 9.8059 9.8059 9.8059 9.8059 9.8059 9.8059 9.8417 9.8417 10.0742 10.0742 10.0742 10.0742 10.0742 10.0742 10.0839 10.0839 10.1577 10.1577 10.1893 10.1893 10.1893 10.1893 10.1893 10.1893 10.5652 10.5652 10.5997 10.5997 10.5997 10.5997 10.5997 10.5997 11.9152 11.9152 11.9152 11.9152 11.9152 11.9152 11.9203 11.9203 13.6463 13.6463 13.6463 13.6463 13.6463 13.6463 13.7727 13.7727 14.4666 14.4667 14.5250 14.5250 14.5250 14.5250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16274 PWs) bands (ev): -80.2243 -80.2243 -80.2243 -80.2243 -80.2239 -80.2239 -80.2239 -80.2239 -45.9140 -45.9140 -45.9139 -45.9139 -45.9138 -45.9138 -45.9137 -45.9137 -44.2195 -44.2195 -44.2193 -44.2193 -44.2193 -44.2193 -44.2191 -44.2191 -44.1358 -44.1358 -44.1356 -44.1356 -44.1355 -44.1355 -44.1354 -44.1354 -2.8925 -2.8925 -2.8917 -2.8917 -2.0889 -2.0889 -2.0869 -2.0869 1.4643 1.4643 1.4691 1.4691 2.6238 2.6238 2.6276 2.6276 4.9413 4.9413 4.9734 4.9734 5.8466 5.8466 5.9003 5.9003 6.4770 6.4770 6.5219 6.5219 6.8960 6.8960 6.9663 6.9663 7.7329 7.7329 7.7536 7.7536 8.1690 8.1690 8.2104 8.2104 8.4625 8.4625 8.5644 8.5644 9.1531 9.1531 9.2404 9.2404 9.4209 9.4209 9.4913 9.4913 9.8337 9.8337 9.8918 9.8918 10.1146 10.1146 10.1218 10.1218 10.1885 10.1885 10.2378 10.2378 10.3027 10.3027 10.3654 10.3654 10.5327 10.5327 10.5710 10.5710 10.6894 10.6894 10.7199 10.7199 10.9397 10.9397 10.9991 10.9991 12.1821 12.1821 12.1932 12.1932 12.9581 12.9581 13.0062 13.0062 13.5181 13.5181 13.5660 13.5660 13.8818 13.8818 13.9855 13.9855 14.5477 14.5477 14.6683 14.6683 15.1250 15.1251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5365 ev ! total energy = -1287.81619829 Ry Harris-Foulkes estimate = -1287.81619829 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -880.28296558 Ry hartree contribution = 494.24239248 Ry xc contribution = -186.11376488 Ry ewald contribution = -715.66186031 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CoSbS.save init_run : 7.08s CPU 3.80s WALL ( 1 calls) electrons : 171.80s CPU 115.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.72s CPU 3.02s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 136.83s CPU 96.51s WALL ( 12 calls) sum_band : 26.79s CPU 14.33s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.18s CPU 0.10s WALL ( 12 calls) newd : 8.21s CPU 4.31s WALL ( 12 calls) mix_rho : 0.32s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.10s CPU 0.55s WALL ( 275 calls) cegterg : 122.36s CPU 89.01s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.23s CPU 2.14s WALL ( 132 calls) addusdens : 2.20s CPU 1.50s WALL ( 12 calls) Called by *egterg: h_psi : 76.90s CPU 50.26s WALL ( 507 calls) s_psi : 12.40s CPU 8.76s WALL ( 507 calls) g_psi : 0.18s CPU 0.18s WALL ( 364 calls) cdiaghg : 15.25s CPU 14.57s WALL ( 485 calls) cegterg:over : 5.80s CPU 5.74s WALL ( 364 calls) cegterg:upda : 6.52s CPU 5.19s WALL ( 364 calls) cegterg:last : 1.81s CPU 1.82s WALL ( 132 calls) cdiaghg:chol : 0.92s CPU 0.90s WALL ( 485 calls) cdiaghg:inve : 0.73s CPU 0.66s WALL ( 485 calls) cdiaghg:para : 1.22s CPU 1.21s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 48.07s CPU 30.76s WALL ( 507 calls) h_psi:vnl : 28.07s CPU 18.98s WALL ( 507 calls) add_vuspsi : 15.19s CPU 10.21s WALL ( 507 calls) General routines calbec : 20.33s CPU 12.59s WALL ( 639 calls) fft : 0.46s CPU 0.24s WALL ( 230 calls) fftw : 54.12s CPU 33.36s WALL ( 233784 calls) Parallel routines fft_scatter : 30.10s CPU 19.62s WALL ( 234014 calls) PWSCF : 3m 4.53s CPU 2m 7.07s WALL This run was terminated on: 15:43:12 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=