Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:23 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 35 10 4760 1342 199 Max 84 36 12 4763 1370 204 Sum 5949 2561 725 342771 97569 14531 bravais-lattice index = 14 lattice parameter (alat) = 11.6880 a.u. unit-cell volume = 1596.6717 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 11.687955 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 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 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: 342771 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 97569 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 348, 140) NL pseudopotentials 1.08 Mb ( 174, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4763) G-vector shells 0.01 Mb ( 1112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 348, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 115.99600, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 9.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 18.9 secs total energy = -1200.50504614 Ry Harris-Foulkes estimate = -1202.04714353 Ry estimated scf accuracy < 1.89377804 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.7 secs total energy = -1198.99019228 Ry Harris-Foulkes estimate = -1203.87916126 Ry estimated scf accuracy < 16.53379772 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.5 total cpu time spent up to now is 39.5 secs total energy = -1201.61993465 Ry Harris-Foulkes estimate = -1201.70887562 Ry estimated scf accuracy < 0.29492845 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.6 secs total energy = -1201.63868347 Ry Harris-Foulkes estimate = -1201.66051049 Ry estimated scf accuracy < 0.06397583 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56.2 secs total energy = -1201.64859859 Ry Harris-Foulkes estimate = -1201.64867431 Ry estimated scf accuracy < 0.00020705 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 6.5 total cpu time spent up to now is 71.8 secs total energy = -1201.64885864 Ry Harris-Foulkes estimate = -1201.64896194 Ry estimated scf accuracy < 0.00027076 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 80.9 secs total energy = -1201.64890549 Ry Harris-Foulkes estimate = -1201.64890622 Ry estimated scf accuracy < 0.00000364 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 90.1 secs total energy = -1201.64890563 Ry Harris-Foulkes estimate = -1201.64890621 Ry estimated scf accuracy < 0.00000180 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -1201.64890599 Ry Harris-Foulkes estimate = -1201.64890597 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 3.1 total cpu time spent up to now is 109.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -73.9086 -42.7344 -42.7344 -42.7342 -42.7342 -42.7342 -42.7342 -42.7333 -42.7333 -38.2806 -38.2806 -38.2806 -38.2806 -38.2795 -38.2795 -38.2795 -38.2795 -38.2550 -38.2550 -38.2542 -38.2542 -38.2536 -38.2536 -38.2536 -38.2536 -3.2866 -3.2866 -2.2020 -2.2020 -2.1999 -2.1999 -2.1999 -2.1999 1.6049 1.6049 1.6215 1.6215 1.6215 1.6215 1.9517 1.9517 5.0531 5.0531 5.0531 5.0531 5.1007 5.1007 5.8657 5.8657 5.8657 5.8657 5.9073 5.9073 6.1496 6.1496 6.1496 6.1496 6.4190 6.4190 6.4683 6.4683 6.4683 6.4683 7.0355 7.0355 7.1868 7.1868 7.1868 7.1868 7.3900 7.3900 7.3900 7.3900 7.5459 7.5459 7.6953 7.6953 7.7868 7.7868 7.7868 7.7868 7.9022 7.9022 7.9022 7.9022 8.0404 8.0404 8.0760 8.0760 8.0760 8.0760 8.3884 8.3884 8.5951 8.5951 8.5951 8.5951 8.6035 8.6035 9.5065 9.5065 9.6604 9.6604 9.6604 9.6604 10.4855 10.4855 10.4855 10.4855 10.5567 10.5567 12.0347 12.0347 13.0238 13.0238 13.0238 13.0238 13.2095 13.2095 13.8514 13.8514 14.1349 14.1349 14.1349 14.1349 14.3624 14.3624 14.3624 14.3624 17.1745 17.1745 17.1881 17.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12229 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -42.7344 -42.7344 -42.7342 -42.7342 -42.7341 -42.7341 -42.7335 -42.7335 -38.2805 -38.2805 -38.2805 -38.2805 -38.2796 -38.2796 -38.2796 -38.2796 -38.2549 -38.2547 -38.2542 -38.2541 -38.2537 -38.2537 -38.2537 -38.2536 -3.1429 -3.1428 -2.4070 -2.4069 -2.1694 -2.1667 -2.1269 -2.1237 1.2474 1.2572 1.5765 1.5924 1.7872 1.8082 1.8993 1.9127 5.0745 5.0831 5.1298 5.1759 5.2460 5.2528 5.6701 5.6903 5.8566 5.8726 5.9187 5.9538 5.9733 5.9979 6.1318 6.1411 6.2022 6.2265 6.3360 6.3707 6.4211 6.4217 6.5971 6.6703 7.1057 7.1988 7.3281 7.3436 7.4235 7.4752 7.5024 7.5377 7.6261 7.6951 7.7448 7.7521 7.8069 7.8197 7.8357 7.8446 7.9817 8.0137 8.0236 8.0329 8.0768 8.1084 8.1437 8.2171 8.2345 8.2738 8.3548 8.3685 8.4824 8.4944 8.9083 8.9142 8.9795 9.0100 9.2723 9.3672 9.4868 9.5729 9.9566 9.9739 10.5172 10.5185 10.7930 10.8165 11.0702 11.0992 12.1874 12.2322 12.7299 12.7638 12.8526 12.9533 13.2005 13.2770 13.3732 13.4004 13.6648 13.6724 13.9908 14.0616 14.1003 14.1566 14.2073 14.3240 16.7993 16.8197 16.8972 16.9170 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 0.9991 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12188 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -73.9086 -73.9086 -73.9086 -42.7343 -42.7343 -42.7342 -42.7342 -42.7338 -42.7338 -42.7338 -42.7338 -38.2804 -38.2804 -38.2803 -38.2803 -38.2797 -38.2797 -38.2797 -38.2797 -38.2545 -38.2545 -38.2543 -38.2543 -38.2538 -38.2538 -38.2537 -38.2537 -2.7821 -2.7821 -2.7819 -2.7819 -2.1205 -2.1205 -2.1164 -2.1164 1.2428 1.2428 1.2533 1.2533 1.9073 1.9073 1.9240 1.9240 5.0402 5.0402 5.0603 5.0603 5.4107 5.4107 5.4133 5.4133 5.7099 5.7099 5.7167 5.7167 6.0895 6.0895 6.1293 6.1293 6.2971 6.2971 6.3128 6.3128 6.8452 6.8452 6.8648 6.8648 7.0358 7.0358 7.0648 7.0648 7.3150 7.3150 7.3392 7.3392 7.7803 7.7803 7.8189 7.8189 7.8312 7.8312 7.8741 7.8741 7.9741 7.9741 8.0229 8.0229 8.1614 8.1614 8.2199 8.2199 8.6008 8.6008 8.6014 8.6014 8.8049 8.8049 8.8491 8.8491 9.2423 9.2423 9.3054 9.3054 9.5454 9.5454 9.6174 9.6174 10.9513 10.9513 10.9573 10.9573 12.0708 12.0708 12.1087 12.1087 12.6160 12.6160 12.6167 12.6167 13.1409 13.1409 13.1821 13.1821 13.5761 13.5761 13.5996 13.5996 14.0118 14.0118 14.0906 14.0906 16.0567 16.0567 16.0742 16.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12258 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -42.7343 -42.7343 -42.7342 -42.7341 -42.7341 -42.7341 -42.7336 -42.7336 -38.2805 -38.2805 -38.2803 -38.2803 -38.2797 -38.2797 -38.2796 -38.2796 -38.2547 -38.2546 -38.2542 -38.2541 -38.2539 -38.2538 -38.2537 -38.2537 -3.0100 -3.0098 -2.4211 -2.4202 -2.2307 -2.2299 -2.1199 -2.1187 1.1045 1.1118 1.4099 1.4180 1.7644 1.7710 1.9247 1.9311 5.0416 5.0763 5.1852 5.2237 5.3151 5.3421 5.6563 5.6794 5.7295 5.7564 5.8197 5.8785 5.9167 5.9661 6.0944 6.1067 6.2673 6.3144 6.3884 6.3962 6.4214 6.4854 6.7734 6.8128 6.9723 7.0531 7.1747 7.2436 7.2858 7.3186 7.5679 7.6236 7.6807 7.6959 7.7409 7.7586 7.8167 7.8786 7.9143 7.9654 7.9946 8.0201 8.0719 8.0828 8.1268 8.1423 8.2225 8.2769 8.3764 8.4388 8.4830 8.5695 8.7406 8.7754 8.9903 9.0460 9.0618 9.1212 9.2535 9.3560 9.4583 9.5028 10.0211 10.0869 10.7120 10.7279 10.8799 10.9796 11.5033 11.5639 12.1573 12.2367 12.4378 12.4874 12.5283 12.6120 12.9527 13.0555 13.3350 13.4297 13.5037 13.5885 13.6805 13.7788 13.9066 14.0817 14.3257 14.3873 16.4834 16.5194 16.6688 16.7058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12200 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -73.9086 -42.7342 -42.7342 -42.7342 -42.7342 -42.7339 -42.7339 -42.7338 -42.7338 -38.2804 -38.2804 -38.2803 -38.2803 -38.2797 -38.2797 -38.2797 -38.2797 -38.2544 -38.2544 -38.2543 -38.2543 -38.2539 -38.2539 -38.2538 -38.2538 -2.6884 -2.6884 -2.6874 -2.6874 -2.1741 -2.1741 -2.1699 -2.1699 1.1065 1.1065 1.1147 1.1147 1.8459 1.8459 1.8535 1.8535 5.2135 5.2135 5.2709 5.2709 5.3802 5.3802 5.3995 5.3995 5.5200 5.5200 5.5464 5.5464 5.9972 5.9972 6.0262 6.0262 6.4427 6.4427 6.4905 6.4905 6.8104 6.8104 6.8389 6.8389 7.1114 7.1114 7.2310 7.2310 7.3072 7.3072 7.3489 7.3489 7.7140 7.7140 7.8186 7.8186 7.8817 7.8817 7.9453 7.9453 8.0406 8.0406 8.0810 8.0810 8.1944 8.1944 8.2386 8.2386 8.5074 8.5074 8.6143 8.6143 8.9387 8.9387 8.9748 8.9748 9.3439 9.3439 9.3901 9.3901 9.8029 9.8029 9.9395 9.9395 10.9996 10.9996 11.0410 11.0410 11.6627 11.6627 11.6997 11.6997 12.3815 12.3815 12.4433 12.4433 13.0072 13.0072 13.0758 13.0758 13.5621 13.5621 13.7416 13.7416 14.0852 14.0852 14.2717 14.2717 16.2878 16.2878 16.3260 16.3260 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 0.9999 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 = 0.0000-0.5000-0.5000 ( 12216 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -42.7341 -42.7341 -42.7341 -42.7341 -42.7340 -42.7340 -42.7340 -42.7340 -38.2803 -38.2803 -38.2803 -38.2803 -38.2798 -38.2798 -38.2798 -38.2798 -38.2543 -38.2543 -38.2543 -38.2543 -38.2539 -38.2539 -38.2539 -38.2539 -2.5499 -2.5499 -2.5499 -2.5499 -2.2696 -2.2696 -2.2696 -2.2696 0.9598 0.9598 0.9598 0.9598 1.8332 1.8332 1.8332 1.8332 5.1619 5.1619 5.1619 5.1619 5.2238 5.2238 5.2238 5.2238 5.7347 5.7347 5.7347 5.7347 5.7999 5.7999 5.7999 5.7999 6.7088 6.7088 6.7088 6.7088 7.0447 7.0447 7.0447 7.0447 7.3479 7.3479 7.3479 7.3479 7.4598 7.4598 7.4598 7.4598 7.6571 7.6571 7.6571 7.6571 7.7947 7.7947 7.7947 7.7947 8.1586 8.1586 8.1586 8.1586 8.2897 8.2897 8.2897 8.2897 8.4862 8.4862 8.4862 8.4862 8.7235 8.7235 8.7235 8.7235 9.6219 9.6219 9.6219 9.6219 9.9050 9.9050 9.9050 9.9050 11.5007 11.5007 11.5007 11.5007 11.5545 11.5545 11.5545 11.5545 12.0696 12.0696 12.0696 12.0696 12.7138 12.7138 12.7138 12.7138 13.7261 13.7261 13.7261 13.7261 14.1025 14.1025 14.1025 14.1025 16.5393 16.5393 16.5393 16.5393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 12187 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -73.9086 -42.7342 -42.7342 -42.7341 -42.7341 -42.7341 -42.7341 -42.7337 -42.7337 -38.2805 -38.2804 -38.2803 -38.2802 -38.2799 -38.2799 -38.2795 -38.2795 -38.2547 -38.2545 -38.2542 -38.2541 -38.2539 -38.2538 -38.2538 -38.2537 -2.8882 -2.8880 -2.4055 -2.4043 -2.2624 -2.2614 -2.1424 -2.1414 1.0129 1.0190 1.2769 1.2801 1.6983 1.6991 1.8174 1.8194 5.1041 5.1064 5.1434 5.1813 5.2703 5.2870 5.5440 5.5839 5.8031 5.8047 5.8444 5.8541 5.9837 6.0166 6.0207 6.0297 6.2048 6.2304 6.4421 6.4498 6.5137 6.5284 6.9072 6.9217 7.2008 7.2305 7.3061 7.3302 7.5832 7.5897 7.6202 7.6494 7.7043 7.7223 7.7783 7.8101 7.8358 7.8940 7.9165 7.9469 7.9974 8.0447 8.0773 8.1474 8.1551 8.1826 8.2460 8.2979 8.4404 8.4525 8.4957 8.5193 8.7421 8.8428 8.8633 8.8926 9.0566 9.1067 9.3522 9.3680 9.6763 9.7318 9.7568 9.7723 10.7823 10.8310 11.1571 11.1603 11.8982 11.9403 12.1053 12.1197 12.2210 12.2378 12.6526 12.7062 12.8391 12.9007 13.0161 13.0720 13.4068 13.4328 13.5250 13.5250 14.0541 14.0681 14.2562 14.2850 16.1329 16.1432 16.5306 16.5508 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 0.6562 0.6014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12226 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -42.7342 -42.7342 -42.7341 -42.7341 -42.7339 -42.7339 -42.7339 -42.7339 -38.2804 -38.2804 -38.2802 -38.2802 -38.2800 -38.2800 -38.2795 -38.2795 -38.2545 -38.2545 -38.2541 -38.2541 -38.2539 -38.2539 -38.2538 -38.2538 -2.6042 -2.6042 -2.6031 -2.6031 -2.2055 -2.2055 -2.2021 -2.2021 1.0234 1.0234 1.0293 1.0293 1.6904 1.6904 1.6972 1.6972 5.0490 5.0490 5.0871 5.0871 5.4180 5.4180 5.4522 5.4522 5.6212 5.6212 5.6620 5.6620 5.9524 5.9524 5.9915 5.9915 6.5920 6.5920 6.6510 6.6510 6.9798 6.9798 7.0010 7.0010 7.2147 7.2147 7.2878 7.2878 7.4974 7.4974 7.5244 7.5244 7.7467 7.7467 7.8198 7.8198 7.8720 7.8720 7.9764 7.9764 8.0846 8.0846 8.1280 8.1280 8.2503 8.2503 8.3287 8.3287 8.5241 8.5241 8.5576 8.5576 8.9514 8.9514 8.9753 8.9753 9.1766 9.1766 9.2140 9.2140 9.7036 9.7036 9.8205 9.8205 11.0193 11.0193 11.0392 11.0392 11.7719 11.7719 11.8231 11.8231 12.2588 12.2588 12.4027 12.4027 13.0999 13.0999 13.1639 13.1639 13.4479 13.4479 13.5261 13.5261 13.8974 13.8974 14.0598 14.0598 16.2225 16.2225 16.2511 16.2511 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 0.9999 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 = 0.2500-0.5000-0.5000 ( 12200 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -42.7341 -42.7341 -42.7340 -42.7340 -42.7340 -42.7340 -42.7340 -42.7340 -38.2803 -38.2803 -38.2803 -38.2803 -38.2801 -38.2801 -38.2794 -38.2794 -38.2546 -38.2546 -38.2540 -38.2540 -38.2539 -38.2539 -38.2539 -38.2539 -2.4804 -2.4804 -2.4800 -2.4800 -2.2749 -2.2749 -2.2744 -2.2744 0.9490 0.9490 0.9509 0.9509 1.5418 1.5418 1.5435 1.5435 5.1333 5.1333 5.1453 5.1453 5.1890 5.1890 5.2129 5.2129 5.7921 5.7921 5.8195 5.8195 5.8444 5.8444 5.8665 5.8665 6.8799 6.8799 6.9382 6.9382 6.9924 6.9924 7.0145 7.0145 7.4643 7.4643 7.5705 7.5705 7.5741 7.5741 7.6142 7.6142 7.7608 7.7608 7.8506 7.8506 7.9125 7.9125 7.9162 7.9162 8.0261 8.0261 8.0292 8.0292 8.3250 8.3250 8.3306 8.3306 8.6179 8.6179 8.6474 8.6474 8.7505 8.7505 8.7581 8.7581 9.5699 9.5699 9.5796 9.5796 9.6911 9.6911 9.7202 9.7202 10.9217 10.9217 10.9332 10.9332 11.2370 11.2370 11.2630 11.2630 12.6430 12.6430 12.7325 12.7325 12.7526 12.7526 12.8440 12.8440 13.6368 13.6368 13.7142 13.7142 13.8438 13.8438 13.8867 13.8867 16.3117 16.3117 16.3134 16.3134 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 0.0054 0.0054 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12160 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -42.7341 -42.7341 -42.7340 -42.7340 -42.7340 -42.7340 -42.7340 -42.7340 -38.2803 -38.2803 -38.2803 -38.2803 -38.2803 -38.2803 -38.2792 -38.2792 -38.2547 -38.2547 -38.2539 -38.2539 -38.2539 -38.2539 -38.2539 -38.2539 -2.3454 -2.3454 -2.3441 -2.3441 -2.3441 -2.3441 -2.3441 -2.3441 1.1032 1.1032 1.1080 1.1080 1.1080 1.1080 1.1080 1.1080 5.1277 5.1277 5.1277 5.1277 5.1277 5.1277 5.1603 5.1603 5.8776 5.8776 5.9268 5.9268 5.9268 5.9268 5.9268 5.9268 7.0152 7.0152 7.0732 7.0732 7.0732 7.0732 7.0732 7.0732 7.5879 7.5879 7.5879 7.5879 7.5879 7.5879 7.7278 7.7278 7.7597 7.7597 7.8725 7.8725 7.8725 7.8725 7.8725 7.8725 8.0935 8.0935 8.1150 8.1150 8.1150 8.1150 8.1150 8.1150 9.1554 9.1554 9.1554 9.1554 9.1554 9.1554 9.2980 9.2980 9.5736 9.5736 9.6320 9.6320 9.6320 9.6320 9.6320 9.6320 10.4427 10.4427 10.4427 10.4427 10.4427 10.4427 10.4647 10.4647 12.9032 12.9032 12.9032 12.9032 12.9032 12.9032 13.0351 13.0351 13.5486 13.5486 13.6267 13.6267 13.6267 13.6267 13.6267 13.6267 16.6813 16.6814 16.7304 16.7304 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 k = 0.0000-0.5000 0.2500 ( 12200 PWs) bands (ev): -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9087 -73.9086 -73.9086 -42.7342 -42.7342 -42.7342 -42.7342 -42.7339 -42.7339 -42.7338 -42.7338 -38.2804 -38.2804 -38.2801 -38.2801 -38.2800 -38.2800 -38.2796 -38.2796 -38.2545 -38.2545 -38.2542 -38.2542 -38.2540 -38.2540 -38.2537 -38.2537 -2.6886 -2.6886 -2.6877 -2.6877 -2.1731 -2.1731 -2.1698 -2.1698 1.0915 1.0915 1.0990 1.0990 1.8722 1.8722 1.8851 1.8851 4.9636 4.9636 4.9876 4.9876 5.4302 5.4302 5.4599 5.4599 5.7583 5.7583 5.8019 5.8019 5.9317 5.9317 5.9809 5.9809 6.6114 6.6114 6.6637 6.6637 6.8120 6.8120 6.8881 6.8881 7.0621 7.0621 7.0893 7.0893 7.2759 7.2759 7.3309 7.3309 7.5895 7.5895 7.6621 7.6621 7.8805 7.8805 7.9768 7.9768 8.1054 8.1054 8.1521 8.1521 8.1887 8.1887 8.3191 8.3191 8.5323 8.5323 8.6295 8.6295 8.9055 8.9055 8.9600 8.9600 9.2222 9.2222 9.2888 9.2888 9.7051 9.7051 9.8143 9.8143 11.0726 11.0726 11.0958 11.0958 11.9649 11.9649 12.0043 12.0043 12.5249 12.5249 12.6067 12.6067 12.8726 12.8726 12.9956 12.9956 13.4481 13.4481 13.5417 13.5417 13.8320 13.8320 14.0940 14.0940 16.3273 16.3273 16.3660 16.3660 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 0.9990 0.9990 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1659 ev ! total energy = -1201.64890602 Ry Harris-Foulkes estimate = -1201.64890601 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -643.28247955 Ry hartree contribution = 372.70682531 Ry xc contribution = -192.99997315 Ry ewald contribution = -738.07309312 Ry smearing contrib. (-TS) = -0.00018552 Ry convergence has been achieved in 10 iterations Writing output data file SbPdS.save init_run : 7.66s CPU 4.24s WALL ( 1 calls) electrons : 150.34s CPU 100.24s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 2.89s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 110.82s CPU 78.95s WALL ( 10 calls) sum_band : 30.15s CPU 16.06s WALL ( 10 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.47s CPU 0.24s WALL ( 11 calls) newd : 8.98s CPU 4.87s WALL ( 11 calls) mix_rho : 0.37s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.17s WALL ( 231 calls) cegterg : 106.00s CPU 76.41s WALL ( 110 calls) Called by sum_band: sum_band:bec : 5.25s CPU 2.66s WALL ( 110 calls) addusdens : 4.14s CPU 2.48s WALL ( 10 calls) Called by *egterg: h_psi : 74.13s CPU 48.06s WALL ( 449 calls) s_psi : 8.62s CPU 6.10s WALL ( 449 calls) g_psi : 0.09s CPU 0.06s WALL ( 328 calls) cdiaghg : 17.78s CPU 16.33s WALL ( 438 calls) cegterg:over : 3.16s CPU 3.16s WALL ( 328 calls) cegterg:upda : 2.78s CPU 2.19s WALL ( 328 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 110 calls) cdiaghg:chol : 0.88s CPU 0.81s WALL ( 438 calls) cdiaghg:inve : 0.63s CPU 0.58s WALL ( 438 calls) cdiaghg:para : 1.27s CPU 1.25s WALL ( 876 calls) Called by h_psi: h_psi:vloc : 58.48s CPU 37.50s WALL ( 449 calls) h_psi:vnl : 15.48s CPU 10.46s WALL ( 449 calls) add_vuspsi : 8.87s CPU 5.92s WALL ( 449 calls) General routines calbec : 10.28s CPU 6.39s WALL ( 559 calls) fft : 1.27s CPU 0.66s WALL ( 325 calls) ffts : 0.12s CPU 0.06s WALL ( 84 calls) fftw : 69.98s CPU 43.13s WALL ( 200440 calls) interpolate : 0.34s CPU 0.17s WALL ( 84 calls) Parallel routines fft_scatter : 45.25s CPU 29.09s WALL ( 200849 calls) PWSCF : 2m44.88s CPU 1m57.64s WALL This run was terminated on: 17:15:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=