Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:12:43 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 51 36 10 2367 1402 210 Max 52 37 11 2376 1433 215 Sum 3721 2637 749 170709 102399 15275 bravais-lattice index = 14 lattice parameter (alat) = 12.0886 a.u. unit-cell volume = 1766.5485 (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 = 57.0000 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)= 12.088577 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 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 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 170709 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 102399 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 368, 134) NL pseudopotentials 1.15 Mb ( 184, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2369) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 368, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 111.99618, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.7 secs total energy = -1094.51026487 Ry Harris-Foulkes estimate = -1095.25141875 Ry estimated scf accuracy < 0.99207079 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 3.9 total cpu time spent up to now is 38.4 secs total energy = -1094.20942822 Ry Harris-Foulkes estimate = -1095.89169382 Ry estimated scf accuracy < 4.78663752 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 2.6 total cpu time spent up to now is 48.5 secs total energy = -1095.01859179 Ry Harris-Foulkes estimate = -1095.03534437 Ry estimated scf accuracy < 0.04320502 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 2.8 total cpu time spent up to now is 59.0 secs total energy = -1095.02787448 Ry Harris-Foulkes estimate = -1095.03215354 Ry estimated scf accuracy < 0.00866628 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-06, avg # of iterations = 3.5 total cpu time spent up to now is 69.6 secs total energy = -1095.02982707 Ry Harris-Foulkes estimate = -1095.02978330 Ry estimated scf accuracy < 0.00009643 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 3.6 total cpu time spent up to now is 81.1 secs total energy = -1095.02992275 Ry Harris-Foulkes estimate = -1095.02988243 Ry estimated scf accuracy < 0.00001802 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.1 negative rho (up, down): 1.669E-04 0.000E+00 total cpu time spent up to now is 90.9 secs total energy = -1095.02997647 Ry Harris-Foulkes estimate = -1095.02994397 Ry estimated scf accuracy < 0.00000712 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.0 negative rho (up, down): 1.295E-03 0.000E+00 total cpu time spent up to now is 101.3 secs total energy = -1095.02986472 Ry Harris-Foulkes estimate = -1095.03000412 Ry estimated scf accuracy < 0.00000440 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.3 negative rho (up, down): 3.105E-03 0.000E+00 total cpu time spent up to now is 114.6 secs total energy = -1095.03005941 Ry Harris-Foulkes estimate = -1095.03010955 Ry estimated scf accuracy < 0.00000070 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 4.0 negative rho (up, down): 4.105E-03 0.000E+00 total cpu time spent up to now is 128.8 secs total energy = -1095.03011362 Ry Harris-Foulkes estimate = -1095.03013078 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-11, avg # of iterations = 4.0 negative rho (up, down): 4.134E-03 0.000E+00 total cpu time spent up to now is 144.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12893 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2377 -46.2377 -46.2374 -46.2374 -46.2374 -46.2374 -46.2364 -46.2364 -32.7893 -32.7893 -32.7893 -32.7893 -32.7869 -32.7869 -32.7869 -32.7869 -32.6993 -32.6993 -32.6977 -32.6977 -32.6964 -32.6964 -32.6964 -32.6964 -1.9033 -1.9033 -0.3788 -0.3788 -0.3788 -0.3788 -0.3761 -0.3761 2.9455 2.9455 3.0003 3.0003 3.0003 3.0003 4.1531 4.1531 6.4429 6.4429 6.4429 6.4429 6.4470 6.4470 6.9169 6.9169 7.2265 7.2265 7.2265 7.2265 7.5084 7.5084 7.5084 7.5084 7.5249 7.5249 7.8559 7.8559 7.8559 7.8559 8.2730 8.2730 8.2730 8.2730 8.3072 8.3072 8.5085 8.5085 8.6875 8.6875 8.6875 8.6875 9.5437 9.5437 9.7442 9.7442 9.7442 9.7442 9.8542 9.8542 9.8542 9.8542 9.8958 9.8958 10.2798 10.2798 10.3713 10.3713 10.3713 10.3713 10.7497 10.7497 10.8182 10.8182 10.8182 10.8182 10.9371 10.9371 10.9371 10.9371 10.9694 10.9694 13.4224 13.4224 13.4224 13.4224 13.5273 13.5273 13.6676 13.6676 15.8689 15.8689 15.8689 15.8689 15.9904 15.9904 16.7212 16.7212 17.1005 17.1005 17.1006 17.1006 17.2103 17.2103 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 ( 12809 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3692 -79.3692 -79.3692 -79.3692 -46.2375 -46.2374 -46.2373 -46.2372 -46.2372 -46.2371 -46.2367 -46.2367 -32.7891 -32.7891 -32.7888 -32.7888 -32.7871 -32.7871 -32.7871 -32.7871 -32.6989 -32.6989 -32.6977 -32.6976 -32.6968 -32.6966 -32.6965 -32.6964 -1.7184 -1.7178 -0.6794 -0.6770 -0.3135 -0.3096 -0.2652 -0.2633 2.6824 2.7244 2.9804 3.0025 3.2119 3.2638 3.6966 3.7293 6.1977 6.2302 6.2946 6.3039 6.3901 6.4085 6.5920 6.6814 6.9364 6.9607 7.1474 7.1710 7.4958 7.5449 7.6182 7.6485 7.7751 7.8200 7.8320 7.8875 7.9209 7.9903 8.0877 8.1467 8.4377 8.4587 8.5345 8.5548 8.6402 8.6511 9.0576 9.0957 9.2591 9.3380 9.3707 9.4014 9.4742 9.5081 9.7642 9.7650 9.7989 9.8331 9.9876 9.9995 10.1446 10.1629 10.1725 10.3230 10.4164 10.5041 10.5824 10.6552 10.6803 10.6977 10.7940 10.8856 10.9017 10.9535 11.0095 11.0295 11.3238 11.3260 11.5251 11.5841 13.3119 13.3640 13.4435 13.4553 13.5732 13.6338 14.1626 14.2171 14.9202 14.9302 15.4087 15.4766 15.7305 15.7570 15.8457 15.8481 16.2901 16.3085 16.5641 16.5667 16.9491 16.9689 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 ( 12790 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3692 -79.3692 -79.3692 -79.3692 -46.2373 -46.2373 -46.2372 -46.2372 -46.2370 -46.2370 -46.2369 -46.2369 -32.7890 -32.7890 -32.7884 -32.7884 -32.7874 -32.7874 -32.7873 -32.7873 -32.6981 -32.6981 -32.6981 -32.6981 -32.6969 -32.6969 -32.6966 -32.6966 -1.2312 -1.2312 -1.2298 -1.2298 -0.2251 -0.2251 -0.2201 -0.2201 2.7659 2.7659 2.8173 2.8173 3.3271 3.3271 3.3949 3.3949 5.9602 5.9602 5.9680 5.9680 6.3566 6.3566 6.3649 6.3649 6.8744 6.8744 6.9250 6.9250 7.6583 7.6583 7.7445 7.7445 7.8605 7.8605 7.9018 7.9018 8.5016 8.5016 8.5291 8.5291 8.5986 8.5986 8.6330 8.6330 8.9039 8.9039 8.9119 8.9119 9.2245 9.2245 9.2725 9.2725 9.6772 9.6772 9.7088 9.7088 10.0206 10.0206 10.0648 10.0648 10.3520 10.3520 10.4163 10.4163 10.5875 10.5875 10.6210 10.6210 10.8307 10.8307 10.8532 10.8532 11.2392 11.2392 11.3165 11.3165 11.4330 11.4330 11.4503 11.4503 13.6105 13.6105 13.6435 13.6435 14.1052 14.1052 14.1247 14.1247 14.6065 14.6065 14.6587 14.6587 15.5296 15.5296 15.6524 15.6524 15.9170 15.9170 15.9818 15.9818 16.6435 16.6437 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 ( 12831 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3692 -79.3692 -46.2374 -46.2373 -46.2373 -46.2372 -46.2372 -46.2371 -46.2369 -46.2369 -32.7891 -32.7891 -32.7886 -32.7886 -32.7875 -32.7875 -32.7872 -32.7871 -32.6987 -32.6986 -32.6976 -32.6976 -32.6970 -32.6969 -32.6966 -32.6965 -1.5405 -1.5396 -0.6685 -0.6663 -0.4324 -0.4274 -0.2433 -0.2397 2.5295 2.5494 2.9528 2.9908 3.1792 3.2109 3.3912 3.4333 6.0366 6.0516 6.0741 6.1851 6.5604 6.6045 6.6874 6.7346 6.8523 6.8742 7.0797 7.1861 7.2291 7.2758 7.3849 7.4383 7.8306 7.8475 7.9239 7.9808 8.1471 8.1956 8.2287 8.2875 8.4405 8.5432 8.6349 8.7042 8.8256 8.9303 9.2021 9.2387 9.4253 9.4575 9.4947 9.5530 9.7176 9.7883 9.8144 9.8261 9.9533 9.9596 10.0482 10.1070 10.2324 10.2676 10.3171 10.3285 10.4312 10.5491 10.6490 10.6941 10.7717 10.8151 10.8672 10.8850 10.9670 11.0466 11.1040 11.1765 11.4317 11.4548 11.5960 11.6222 13.2962 13.3799 13.4623 13.5025 13.8381 13.9106 14.3135 14.3915 14.6918 14.8062 14.8668 14.9244 15.3338 15.3856 15.6056 15.6512 15.8553 15.9662 16.0327 16.0885 16.4183 16.5070 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 ( 12842 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2374 -46.2374 -46.2373 -46.2373 -46.2370 -46.2370 -46.2370 -46.2370 -32.7889 -32.7889 -32.7885 -32.7885 -32.7875 -32.7875 -32.7874 -32.7874 -32.6981 -32.6981 -32.6980 -32.6980 -32.6970 -32.6970 -32.6968 -32.6968 -1.0860 -1.0860 -1.0814 -1.0814 -0.3173 -0.3173 -0.3057 -0.3057 2.6122 2.6122 2.6495 2.6495 3.1783 3.1783 3.2168 3.2168 6.0824 6.0824 6.1768 6.1768 6.2947 6.2947 6.3887 6.3887 6.7216 6.7216 6.7976 6.7976 7.4394 7.4394 7.4757 7.4757 8.1280 8.1280 8.1877 8.1877 8.3788 8.3788 8.5017 8.5017 8.6228 8.6228 8.7480 8.7480 9.0297 9.0297 9.1416 9.1416 9.6134 9.6134 9.6595 9.6595 9.7708 9.7708 9.8348 9.8348 10.0130 10.0130 10.1005 10.1005 10.3742 10.3742 10.4467 10.4467 10.5741 10.5741 10.6748 10.6748 10.8654 10.8654 10.9528 10.9528 11.2665 11.2665 11.3120 11.3120 11.5349 11.5349 11.6107 11.6107 13.5586 13.5586 13.6093 13.6093 13.9616 13.9616 14.0431 14.0431 14.4794 14.4794 14.5982 14.5982 15.0484 15.0484 15.1355 15.1355 15.9630 15.9630 15.9915 15.9915 16.6816 16.6820 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 ( 12760 PWs) bands (ev): -79.3692 -79.3692 -79.3692 -79.3692 -79.3692 -79.3692 -79.3692 -79.3692 -46.2372 -46.2372 -46.2372 -46.2372 -46.2370 -46.2370 -46.2370 -46.2370 -32.7886 -32.7886 -32.7886 -32.7886 -32.7875 -32.7875 -32.7875 -32.7875 -32.6978 -32.6978 -32.6978 -32.6978 -32.6970 -32.6970 -32.6970 -32.6970 -0.8374 -0.8374 -0.8374 -0.8374 -0.5078 -0.5078 -0.5078 -0.5078 2.4686 2.4686 2.4686 2.4686 3.1149 3.1149 3.1149 3.1149 5.9618 5.9618 5.9618 5.9618 6.1448 6.1448 6.1448 6.1448 7.0752 7.0752 7.0752 7.0752 7.3412 7.3412 7.3412 7.3412 8.3997 8.3997 8.3997 8.3997 8.5688 8.5688 8.5688 8.5688 9.0896 9.0896 9.0896 9.0896 9.2681 9.2681 9.2681 9.2681 9.5422 9.5422 9.5422 9.5422 9.6519 9.6519 9.6519 9.6519 10.0528 10.0528 10.0528 10.0528 10.1460 10.1460 10.1460 10.1460 10.7246 10.7246 10.7246 10.7246 10.8150 10.8150 10.8150 10.8150 11.7125 11.7125 11.7125 11.7125 11.8005 11.8005 11.8005 11.8005 13.9040 13.9040 13.9040 13.9040 14.1092 14.1092 14.1092 14.1092 14.2423 14.2423 14.2423 14.2423 14.4912 14.4912 14.4912 14.4912 15.9013 15.9013 15.9015 15.9015 16.0418 16.0418 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 ( 12839 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2374 -46.2373 -46.2373 -46.2372 -46.2372 -46.2371 -46.2369 -46.2369 -32.7891 -32.7888 -32.7887 -32.7884 -32.7878 -32.7877 -32.7871 -32.7870 -32.6985 -32.6984 -32.6976 -32.6975 -32.6971 -32.6969 -32.6968 -32.6966 -1.3709 -1.3697 -0.6247 -0.6216 -0.4569 -0.4518 -0.2856 -0.2855 2.3694 2.3749 2.8487 2.8844 3.0080 3.0142 3.1796 3.2159 6.0097 6.0203 6.0794 6.1425 6.3228 6.3689 6.7289 6.7483 6.9277 6.9726 7.1858 7.2005 7.4593 7.4618 7.4899 7.5505 7.6734 7.7596 7.8527 7.9305 7.9346 7.9657 8.5763 8.6599 8.7847 8.9089 8.9297 8.9425 9.1515 9.2775 9.3205 9.3352 9.3628 9.4120 9.5359 9.5743 9.8320 9.8502 9.8870 9.8954 9.9754 10.0064 10.0965 10.1156 10.2061 10.2822 10.2981 10.3842 10.4640 10.5125 10.5374 10.6118 10.8409 10.8846 10.9274 10.9539 10.9644 11.0421 11.2014 11.2128 11.4870 11.5609 11.5673 11.5739 13.3981 13.3996 13.7100 13.7223 14.0651 14.0906 14.3310 14.4299 14.6000 14.6089 14.8885 14.9282 15.0959 15.1348 15.4016 15.4215 15.5190 15.5945 15.8489 15.8733 16.3127 16.3220 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 ( 12890 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2374 -46.2374 -46.2373 -46.2373 -46.2371 -46.2371 -46.2371 -46.2371 -32.7889 -32.7889 -32.7884 -32.7884 -32.7881 -32.7881 -32.7870 -32.7870 -32.6983 -32.6983 -32.6976 -32.6976 -32.6972 -32.6972 -32.6968 -32.6968 -0.9503 -0.9503 -0.9461 -0.9461 -0.3524 -0.3524 -0.3425 -0.3425 2.4142 2.4142 2.4362 2.4362 2.9834 2.9834 3.0123 3.0123 5.9611 5.9611 6.0058 6.0058 6.4013 6.4013 6.4900 6.4900 6.9447 6.9447 7.0067 7.0067 7.5026 7.5026 7.5372 7.5372 8.0528 8.0528 8.1754 8.1754 8.5054 8.5054 8.5752 8.5752 8.7941 8.7941 9.0336 9.0336 9.2781 9.2781 9.3202 9.3202 9.6482 9.6482 9.7184 9.7184 9.8701 9.8701 9.9237 9.9237 10.0420 10.0420 10.1153 10.1153 10.2795 10.2795 10.3881 10.3881 10.6048 10.6048 10.6824 10.6824 10.8008 10.8008 10.8870 10.8870 11.0897 11.0897 11.1430 11.1430 11.5968 11.5968 11.6670 11.6670 13.5697 13.5697 13.6154 13.6154 14.1230 14.1230 14.1952 14.1952 14.5310 14.5310 14.5858 14.5858 14.9968 14.9968 15.0630 15.0630 15.8246 15.8246 15.9179 15.9179 16.2352 16.2356 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 ( 12780 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3692 -79.3692 -79.3692 -79.3692 -46.2372 -46.2372 -46.2371 -46.2371 -46.2370 -46.2370 -46.2370 -46.2370 -32.7886 -32.7886 -32.7886 -32.7886 -32.7882 -32.7882 -32.7868 -32.7868 -32.6984 -32.6984 -32.6973 -32.6973 -32.6970 -32.6970 -32.6970 -32.6970 -0.7278 -0.7278 -0.7253 -0.7253 -0.4745 -0.4745 -0.4716 -0.4716 2.2912 2.2912 2.2985 2.2985 2.7436 2.7436 2.7527 2.7527 6.0836 6.0836 6.1222 6.1222 6.2228 6.2228 6.2383 6.2383 7.2261 7.2261 7.2555 7.2555 7.3754 7.3754 7.4060 7.4060 8.3476 8.3476 8.4149 8.4149 8.5003 8.5003 8.5545 8.5545 9.3099 9.3099 9.4106 9.4106 9.4292 9.4292 9.5161 9.5161 9.6682 9.6682 9.6851 9.6851 9.7668 9.7668 9.8530 9.8530 9.9471 9.9471 10.0585 10.0585 10.1276 10.1276 10.1956 10.1956 10.6286 10.6286 10.7614 10.7614 10.8298 10.8298 10.8482 10.8482 11.4364 11.4364 11.5096 11.5096 11.5204 11.5204 11.5787 11.5787 13.5436 13.5436 13.5705 13.5705 13.6824 13.6824 13.7350 13.7350 14.6627 14.6627 14.6783 14.6783 14.7547 14.7547 14.7579 14.7579 16.0779 16.0780 16.0939 16.0940 16.1744 16.1801 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 ( 12856 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2373 -46.2373 -46.2372 -46.2372 -46.2372 -46.2372 -46.2372 -46.2372 -32.7886 -32.7886 -32.7886 -32.7886 -32.7886 -32.7886 -32.7865 -32.7865 -32.6986 -32.6986 -32.6971 -32.6971 -32.6971 -32.6971 -32.6971 -32.6971 -0.5276 -0.5276 -0.5195 -0.5195 -0.5195 -0.5195 -0.5195 -0.5195 2.2671 2.2671 2.2671 2.2671 2.2671 2.2671 2.2871 2.2871 6.1783 6.1783 6.2607 6.2607 6.2607 6.2607 6.2607 6.2607 7.4715 7.4715 7.4892 7.4892 7.4892 7.4892 7.4892 7.4892 8.2157 8.2157 8.3939 8.3939 8.3939 8.3939 8.3939 8.3939 9.4236 9.4236 9.4236 9.4236 9.4236 9.4236 9.6011 9.6011 9.8563 9.8563 9.8876 9.8876 9.8876 9.8876 9.8876 9.8876 10.2966 10.2966 10.3909 10.3909 10.3909 10.3909 10.3909 10.3909 10.7362 10.7362 10.7362 10.7362 10.7362 10.7362 11.1042 11.1042 11.3362 11.3362 11.3405 11.3405 11.3405 11.3405 11.3405 11.3405 13.1204 13.1204 13.1204 13.1204 13.1204 13.1204 13.2634 13.2634 14.6839 14.6839 14.7448 14.7448 14.7448 14.7448 14.7448 14.7448 15.8501 15.8501 15.8501 15.8501 15.8501 15.8502 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 ( 12842 PWs) bands (ev): -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -79.3693 -46.2374 -46.2374 -46.2373 -46.2373 -46.2370 -46.2370 -46.2370 -46.2370 -32.7890 -32.7890 -32.7881 -32.7881 -32.7880 -32.7880 -32.7872 -32.7872 -32.6982 -32.6982 -32.6977 -32.6977 -32.6973 -32.6973 -32.6967 -32.6967 -1.0852 -1.0852 -1.0827 -1.0827 -0.3140 -0.3140 -0.3074 -0.3074 2.5794 2.5794 2.6066 2.6066 3.2390 3.2390 3.2892 3.2892 5.7968 5.7968 5.8550 5.8550 6.4240 6.4240 6.5460 6.5460 6.9484 6.9484 7.0449 7.0449 7.4227 7.4227 7.4648 7.4648 8.0905 8.0905 8.1800 8.1800 8.4245 8.4245 8.5086 8.5086 8.6793 8.6793 8.7501 8.7501 8.8900 8.8900 8.9949 8.9949 9.4843 9.4843 9.6015 9.6015 9.8197 9.8197 9.9427 9.9427 10.0568 10.0568 10.0849 10.0849 10.3146 10.3146 10.5080 10.5080 10.5798 10.5798 10.6973 10.6973 10.9205 10.9205 10.9912 10.9912 11.1149 11.1149 11.2027 11.2027 11.5353 11.5353 11.6467 11.6467 13.5424 13.5424 13.6359 13.6359 14.1586 14.1586 14.3182 14.3182 14.5226 14.5226 14.6249 14.6249 15.1999 15.1999 15.2838 15.2838 15.7318 15.7318 15.8252 15.8252 16.1404 16.1406 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 12.7077 ev ! total energy = -1095.03013509 Ry Harris-Foulkes estimate = -1095.03013480 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.72498847 Ry hartree contribution = 261.55652484 Ry xc contribution = -269.48451511 Ry ewald contribution = -658.37715636 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SbTeIr.save init_run : 7.70s CPU 4.19s WALL ( 1 calls) electrons : 195.68s CPU 136.20s WALL ( 1 calls) Called by init_run: wfcinit : 5.90s CPU 3.16s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 152.64s CPU 113.55s WALL ( 12 calls) sum_band : 34.68s CPU 18.32s WALL ( 12 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.30s CPU 0.16s WALL ( 12 calls) newd : 8.03s CPU 4.14s WALL ( 12 calls) mix_rho : 0.28s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.20s WALL ( 275 calls) cegterg : 146.69s CPU 110.49s WALL ( 132 calls) Called by sum_band: sum_band:bec : 6.23s CPU 3.15s WALL ( 132 calls) addusdens : 2.26s CPU 1.38s WALL ( 12 calls) Called by *egterg: h_psi : 100.65s CPU 68.47s WALL ( 549 calls) s_psi : 9.59s CPU 7.06s WALL ( 549 calls) g_psi : 0.12s CPU 0.08s WALL ( 406 calls) cdiaghg : 27.74s CPU 26.16s WALL ( 527 calls) cegterg:over : 4.56s CPU 4.52s WALL ( 406 calls) cegterg:upda : 3.73s CPU 2.99s WALL ( 406 calls) cegterg:last : 1.02s CPU 1.03s WALL ( 132 calls) cdiaghg:chol : 1.06s CPU 1.05s WALL ( 527 calls) cdiaghg:inve : 0.87s CPU 0.80s WALL ( 527 calls) cdiaghg:para : 1.86s CPU 1.81s WALL ( 1054 calls) Called by h_psi: h_psi:vloc : 82.55s CPU 55.76s WALL ( 549 calls) h_psi:vnl : 17.94s CPU 12.60s WALL ( 549 calls) add_vuspsi : 9.92s CPU 6.92s WALL ( 549 calls) General routines calbec : 12.48s CPU 7.93s WALL ( 681 calls) fft : 0.90s CPU 0.48s WALL ( 366 calls) ffts : 0.16s CPU 0.08s WALL ( 96 calls) fftw : 100.57s CPU 64.99s WALL ( 241500 calls) interpolate : 0.30s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 72.26s CPU 48.51s WALL ( 241962 calls) PWSCF : 3m32.07s CPU 2m31.33s WALL This run was terminated on: 6:15:14 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=