Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2: 9:26 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), running on 72 processors 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 I.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 k-point group (pool) 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 52 31 8 2010 952 141 Max 53 32 9 2012 968 148 Sum 3751 2287 647 144785 69267 10497 bravais-lattice index = 14 lattice parameter (alat) = 15.4894 a.u. unit-cell volume = 2278.0086 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 242.0000 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)= 15.489366 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.583607 celldm(5)= 0.583607 celldm(6)= 0.583607 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.583607 0.812036 0.000000 ) a(3) = ( 0.583607 0.299260 0.754882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.718695 -0.488196 ) b(2) = ( 0.000000 1.231472 -0.488196 ) b(3) = ( 0.000000 0.000000 1.324711 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.3311777), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6623553), wk = 0.0156250 k( 4) = ( 0.0000000 0.3078680 -0.1220489), wk = 0.0312500 k( 5) = ( 0.0000000 0.3078680 0.2091287), wk = 0.0312500 k( 6) = ( 0.0000000 0.3078680 -0.7844042), wk = 0.0312500 k( 7) = ( 0.0000000 0.3078680 -0.4532266), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6157360 0.2440979), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6157360 0.5752755), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6157360 -0.4182574), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1796739 -0.1220489), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1796739 0.2091287), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1796739 -0.7844042), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1796739 -0.4532266), wk = 0.0312500 k( 15) = ( 0.2500000 0.1281941 -0.2440979), wk = 0.0312500 k( 16) = ( 0.2500000 0.1281941 0.0870798), wk = 0.0312500 k( 17) = ( 0.2500000 0.1281941 -0.9064532), wk = 0.0312500 k( 18) = ( 0.2500000 0.1281941 -0.5752755), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7954098 0.1220489), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7954098 0.4532266), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7954098 -0.5403064), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7954098 -0.2091287), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4875418 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4875418 0.3311777), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4875418 -0.6623553), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4875418 -0.3311777), wk = 0.0312500 k( 27) = ( -0.5000000 0.3593477 0.2440979), wk = 0.0156250 k( 28) = ( -0.5000000 0.3593477 0.5752755), wk = 0.0312500 k( 29) = ( -0.5000000 0.3593477 -0.4182574), wk = 0.0156250 k( 30) = ( -0.5000000 0.6672157 0.1220489), wk = 0.0312500 k( 31) = ( -0.5000000 0.6672157 0.4532266), wk = 0.0312500 k( 32) = ( -0.5000000 0.6672157 -0.5403064), wk = 0.0312500 k( 33) = ( -0.5000000 0.6672157 -0.2091287), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2563883 0.4881958), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2563883 0.8193734), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2563883 -0.1741595), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 144785 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 69267 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 252, 62) NL pseudopotentials 0.52 Mb ( 126, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2011) G-vector shells 0.01 Mb ( 1716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 252, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.51 Mb ( 272, 2, 62) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 51.99836, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 55.0 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -240.22157682 Ry Harris-Foulkes estimate = -240.39482138 Ry estimated scf accuracy < 0.23715532 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs total energy = -240.22817370 Ry Harris-Foulkes estimate = -240.47316126 Ry estimated scf accuracy < 0.59284894 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 42.1 secs total energy = -240.34136542 Ry Harris-Foulkes estimate = -240.34420864 Ry estimated scf accuracy < 0.00685365 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.4 total cpu time spent up to now is 53.2 secs total energy = -240.34347516 Ry Harris-Foulkes estimate = -240.34377532 Ry estimated scf accuracy < 0.00080210 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.0 total cpu time spent up to now is 63.7 secs total energy = -240.34362989 Ry Harris-Foulkes estimate = -240.34363031 Ry estimated scf accuracy < 0.00001782 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.6 total cpu time spent up to now is 74.5 secs total energy = -240.34363461 Ry Harris-Foulkes estimate = -240.34363464 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 3.4 total cpu time spent up to now is 86.7 secs total energy = -240.34363485 Ry Harris-Foulkes estimate = -240.34363484 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 2.1 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8653 PWs) bands (ev): -9.9337 -9.9337 -9.1139 -9.1139 -8.8491 -8.8491 -8.8420 -8.8420 -8.7695 -8.7695 -8.7655 -8.7655 -5.9337 -5.9337 -5.2800 -5.2800 -1.0930 -1.0930 -0.9930 -0.9930 -0.8506 -0.8506 -0.5910 -0.5910 -0.4421 -0.4421 0.1664 0.1664 0.4931 0.4931 1.4122 1.4122 1.4200 1.4200 1.4712 1.4712 1.5447 1.5447 1.7538 1.7538 1.7750 1.7750 2.3222 2.3222 2.3637 2.3637 2.3664 2.3664 2.4220 2.4220 2.6694 2.6694 4.5616 4.5616 5.0857 5.0857 5.2796 5.2796 5.5449 5.5450 5.7315 5.7315 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 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 0.3312 ( 8637 PWs) bands (ev): -9.8214 -9.8214 -9.1934 -9.1934 -8.8955 -8.8955 -8.8699 -8.8699 -8.7971 -8.7971 -8.7793 -8.7793 -5.8113 -5.8113 -5.2957 -5.2957 -1.1635 -1.1635 -0.9507 -0.9507 -0.7625 -0.7625 -0.4761 -0.4761 -0.1863 -0.1863 0.2464 0.2464 0.6914 0.6914 1.0015 1.0015 1.1101 1.1101 1.3313 1.3313 1.4965 1.4965 1.7228 1.7228 1.8084 1.8084 2.0256 2.0256 2.1830 2.1830 2.3769 2.3769 2.5798 2.5798 2.7835 2.7835 4.7954 4.7954 5.1762 5.1762 5.3136 5.3136 5.5353 5.5353 5.7382 5.7382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6624 ( 8664 PWs) bands (ev): -9.5918 -9.5918 -9.4344 -9.4344 -8.8878 -8.8878 -8.8688 -8.8688 -8.8331 -8.8331 -8.8210 -8.8210 -5.6634 -5.6634 -5.3362 -5.3362 -1.2722 -1.2722 -0.8046 -0.8046 -0.4932 -0.4932 -0.3835 -0.3835 -0.1988 -0.1988 0.2297 0.2297 0.6129 0.6129 0.8634 0.8634 1.2327 1.2327 1.3709 1.3709 1.3945 1.3945 1.5281 1.5281 1.8851 1.8851 1.9384 1.9384 2.1625 2.1625 2.2509 2.2509 2.4010 2.4010 2.6774 2.6774 5.0108 5.0108 5.2840 5.2841 5.4284 5.4285 5.4563 5.4563 5.7905 5.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3079-0.1220 ( 8637 PWs) bands (ev): -9.8214 -9.8214 -9.1934 -9.1934 -8.8955 -8.8955 -8.8699 -8.8699 -8.7971 -8.7971 -8.7793 -8.7793 -5.8113 -5.8113 -5.2957 -5.2957 -1.1635 -1.1635 -0.9506 -0.9506 -0.7625 -0.7625 -0.4761 -0.4761 -0.1863 -0.1863 0.2464 0.2464 0.6914 0.6914 1.0014 1.0014 1.1101 1.1101 1.3313 1.3313 1.4965 1.4965 1.7228 1.7228 1.8084 1.8084 2.0257 2.0257 2.1830 2.1830 2.3769 2.3769 2.5798 2.5798 2.7835 2.7835 4.7954 4.7954 5.1762 5.1762 5.3136 5.3136 5.5353 5.5353 5.7388 5.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3079 0.2091 ( 8648 PWs) bands (ev): -9.8030 -9.8030 -9.1852 -9.1852 -8.9114 -8.9114 -8.8954 -8.8954 -8.8250 -8.8250 -8.7532 -8.7532 -5.8053 -5.8053 -5.2723 -5.2723 -1.0367 -1.0367 -0.9360 -0.9360 -0.7891 -0.7891 -0.5170 -0.5170 -0.1436 -0.1436 0.1629 0.1629 0.7319 0.7319 0.9142 0.9142 1.1824 1.1824 1.3119 1.3119 1.4408 1.4408 1.5845 1.5845 1.8212 1.8212 2.0396 2.0396 2.1432 2.1432 2.3367 2.3367 2.5902 2.5902 2.7992 2.7992 4.8025 4.8025 5.2490 5.2490 5.3055 5.3055 5.5991 5.5991 5.8163 5.8163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3079-0.7844 ( 8646 PWs) bands (ev): -9.6045 -9.6045 -9.3486 -9.3486 -8.9764 -8.9764 -8.9229 -8.9229 -8.8401 -8.8401 -8.7657 -8.7657 -5.6140 -5.6140 -5.3502 -5.3502 -1.0806 -1.0806 -0.9384 -0.9384 -0.4604 -0.4604 -0.3890 -0.3890 -0.1676 -0.1676 0.1460 0.1460 0.5503 0.5503 0.8119 0.8119 1.1575 1.1575 1.3317 1.3317 1.4857 1.4857 1.5910 1.5910 1.8427 1.8427 1.9569 1.9569 2.1252 2.1252 2.2674 2.2674 2.4557 2.4557 2.5729 2.5729 5.0122 5.0122 5.1595 5.1595 5.4163 5.4163 5.6424 5.6424 5.7768 5.7768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3079-0.4532 ( 8642 PWs) bands (ev): -9.6439 -9.6439 -9.3325 -9.3325 -8.9676 -8.9676 -8.8652 -8.8652 -8.8349 -8.8349 -8.7980 -8.7980 -5.6138 -5.6138 -5.3815 -5.3815 -1.0979 -1.0979 -0.8912 -0.8912 -0.6740 -0.6740 -0.3799 -0.3799 -0.1367 -0.1367 0.1532 0.1532 0.6514 0.6514 0.9505 0.9505 1.1019 1.1019 1.3052 1.3052 1.4679 1.4679 1.6311 1.6311 1.7797 1.7797 1.9805 1.9805 2.1621 2.1621 2.3318 2.3318 2.4922 2.4922 2.6633 2.6633 4.8660 4.8660 5.2179 5.2179 5.3797 5.3797 5.6576 5.6576 5.7014 5.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6157 0.2441 ( 8664 PWs) bands (ev): -9.5918 -9.5918 -9.4344 -9.4344 -8.8878 -8.8878 -8.8687 -8.8687 -8.8331 -8.8331 -8.8210 -8.8210 -5.6634 -5.6634 -5.3362 -5.3362 -1.2721 -1.2721 -0.8046 -0.8046 -0.4932 -0.4932 -0.3835 -0.3835 -0.1988 -0.1988 0.2297 0.2297 0.6129 0.6129 0.8634 0.8634 1.2327 1.2327 1.3709 1.3709 1.3946 1.3946 1.5282 1.5282 1.8852 1.8852 1.9385 1.9385 2.1625 2.1625 2.2508 2.2508 2.4010 2.4010 2.6774 2.6774 5.0108 5.0108 5.2840 5.2840 5.4284 5.4285 5.4563 5.4563 5.7903 5.7919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6157 0.5753 ( 8646 PWs) bands (ev): -9.6019 -9.6019 -9.3527 -9.3527 -8.9792 -8.9792 -8.9238 -8.9238 -8.8409 -8.8409 -8.7587 -8.7587 -5.6229 -5.6229 -5.3440 -5.3440 -1.0019 -1.0019 -0.8221 -0.8221 -0.6810 -0.6810 -0.4627 -0.4627 -0.0981 -0.0981 0.1570 0.1570 0.5497 0.5497 0.7881 0.7881 1.1758 1.1758 1.3084 1.3084 1.4846 1.4846 1.6546 1.6546 1.7906 1.7906 1.9763 1.9763 2.0264 2.0264 2.3194 2.3194 2.4574 2.4574 2.6966 2.6966 4.9413 4.9413 5.1684 5.1684 5.4039 5.4039 5.6094 5.6094 5.7669 5.7669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6157-0.4183 ( 8652 PWs) bands (ev): -9.5849 -9.5849 -9.3144 -9.3144 -9.0128 -9.0128 -8.9625 -8.9625 -8.8569 -8.8569 -8.7450 -8.7450 -5.6007 -5.6007 -5.3338 -5.3338 -0.9851 -0.9851 -0.7164 -0.7164 -0.5565 -0.5565 -0.3815 -0.3815 -0.2905 -0.2905 0.1271 0.1271 0.5606 0.5606 0.6185 0.6185 1.1382 1.1382 1.2380 1.2380 1.4974 1.4974 1.5946 1.5946 1.7905 1.7905 1.9140 1.9140 2.0677 2.0677 2.2371 2.2371 2.6655 2.6655 2.6816 2.6816 4.8989 4.8989 5.0110 5.0110 5.5057 5.5057 5.6479 5.6479 6.0199 6.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1797-0.1220 ( 8637 PWs) bands (ev): -9.8214 -9.8214 -9.1934 -9.1934 -8.8955 -8.8955 -8.8699 -8.8699 -8.7971 -8.7971 -8.7792 -8.7792 -5.8113 -5.8113 -5.2957 -5.2957 -1.1635 -1.1635 -0.9506 -0.9506 -0.7625 -0.7625 -0.4760 -0.4760 -0.1863 -0.1863 0.2464 0.2464 0.6914 0.6914 1.0015 1.0015 1.1101 1.1101 1.3313 1.3313 1.4965 1.4965 1.7228 1.7228 1.8084 1.8084 2.0256 2.0256 2.1830 2.1830 2.3769 2.3769 2.5798 2.5798 2.7835 2.7835 4.7954 4.7954 5.1762 5.1762 5.3136 5.3136 5.5353 5.5353 5.7382 5.7382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1797 0.2091 ( 8648 PWs) bands (ev): -9.8030 -9.8030 -9.1852 -9.1852 -8.9114 -8.9114 -8.8954 -8.8954 -8.8250 -8.8250 -8.7532 -8.7532 -5.8053 -5.8053 -5.2723 -5.2723 -1.0367 -1.0367 -0.9360 -0.9360 -0.7891 -0.7891 -0.5170 -0.5170 -0.1435 -0.1435 0.1629 0.1629 0.7319 0.7319 0.9143 0.9143 1.1824 1.1824 1.3119 1.3119 1.4408 1.4408 1.5845 1.5845 1.8212 1.8212 2.0397 2.0397 2.1432 2.1432 2.3367 2.3367 2.5902 2.5902 2.7992 2.7992 4.8025 4.8025 5.2490 5.2490 5.3055 5.3055 5.5991 5.5991 5.8165 5.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1797-0.7844 ( 8646 PWs) bands (ev): -9.6019 -9.6019 -9.3528 -9.3528 -8.9792 -8.9792 -8.9238 -8.9238 -8.8409 -8.8409 -8.7587 -8.7587 -5.6229 -5.6229 -5.3440 -5.3440 -1.0019 -1.0019 -0.8221 -0.8221 -0.6810 -0.6810 -0.4627 -0.4627 -0.0980 -0.0980 0.1570 0.1570 0.5497 0.5497 0.7881 0.7881 1.1758 1.1758 1.3084 1.3084 1.4846 1.4846 1.6546 1.6546 1.7906 1.7906 1.9763 1.9763 2.0264 2.0264 2.3194 2.3194 2.4574 2.4574 2.6966 2.6966 4.9413 4.9413 5.1684 5.1684 5.4039 5.4039 5.6094 5.6094 5.7668 5.7669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1797-0.4532 ( 8642 PWs) bands (ev): -9.6440 -9.6440 -9.3325 -9.3325 -8.9676 -8.9676 -8.8651 -8.8651 -8.8349 -8.8349 -8.7980 -8.7980 -5.6138 -5.6138 -5.3815 -5.3815 -1.0979 -1.0979 -0.8912 -0.8912 -0.6739 -0.6739 -0.3799 -0.3799 -0.1367 -0.1367 0.1532 0.1532 0.6514 0.6514 0.9505 0.9505 1.1020 1.1020 1.3052 1.3052 1.4679 1.4679 1.6311 1.6311 1.7797 1.7797 1.9804 1.9804 2.1622 2.1622 2.3319 2.3319 2.4922 2.4922 2.6632 2.6632 4.8660 4.8660 5.2179 5.2179 5.3797 5.3797 5.6576 5.6576 5.7015 5.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.2441 ( 8648 PWs) bands (ev): -9.8030 -9.8030 -9.1852 -9.1852 -8.9113 -8.9113 -8.8955 -8.8955 -8.8250 -8.8250 -8.7531 -8.7531 -5.8053 -5.8053 -5.2723 -5.2723 -1.0367 -1.0367 -0.9360 -0.9360 -0.7891 -0.7891 -0.5170 -0.5170 -0.1435 -0.1435 0.1629 0.1629 0.7319 0.7319 0.9142 0.9142 1.1824 1.1824 1.3120 1.3120 1.4408 1.4408 1.5845 1.5845 1.8212 1.8212 2.0397 2.0397 2.1432 2.1432 2.3367 2.3367 2.5902 2.5902 2.7992 2.7992 4.8025 4.8025 5.2490 5.2490 5.3055 5.3055 5.5991 5.5991 5.8165 5.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282 0.0871 ( 8692 PWs) bands (ev): -9.8717 -9.8717 -9.2101 -9.2101 -8.8424 -8.8424 -8.8353 -8.8353 -8.7780 -8.7780 -8.7740 -8.7740 -5.9527 -5.9527 -5.1845 -5.1845 -1.0645 -1.0645 -0.9603 -0.9603 -0.8207 -0.8207 -0.4342 -0.4342 -0.2847 -0.2847 0.1549 0.1549 0.6527 0.6527 1.0163 1.0163 1.0951 1.0951 1.3505 1.3505 1.5520 1.5520 1.5539 1.5539 1.7181 1.7181 2.0714 2.0714 2.3862 2.3862 2.3978 2.3978 2.4623 2.4623 2.8119 2.8119 4.6382 4.6382 5.0783 5.0783 5.3120 5.3120 5.7306 5.7306 5.9442 5.9443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.9065 ( 8679 PWs) bands (ev): -9.7363 -9.7363 -9.2778 -9.2778 -8.9571 -8.9571 -8.8754 -8.8754 -8.7975 -8.7975 -8.7527 -8.7527 -5.8283 -5.8283 -5.1972 -5.1972 -1.1251 -1.1251 -0.8424 -0.8424 -0.7299 -0.7299 -0.3170 -0.3170 -0.1548 -0.1548 0.2569 0.2569 0.6397 0.6397 0.8726 0.8726 1.0026 1.0026 1.1924 1.1924 1.4639 1.4639 1.6269 1.6269 1.7259 1.7259 1.9710 1.9710 2.0983 2.0983 2.2942 2.2942 2.4099 2.4099 2.7690 2.7690 4.9597 4.9597 5.2865 5.2865 5.5251 5.5251 5.6730 5.6730 5.8426 5.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.5753 ( 8658 PWs) bands (ev): -9.5930 -9.5930 -9.3727 -9.3727 -8.9559 -8.9559 -8.9337 -8.9337 -8.8343 -8.8343 -8.7670 -8.7670 -5.6332 -5.6332 -5.3340 -5.3340 -1.1436 -1.1436 -0.7327 -0.7327 -0.5483 -0.5483 -0.4099 -0.4099 -0.2584 -0.2584 0.1941 0.1941 0.6221 0.6221 0.8515 0.8515 1.1121 1.1121 1.2647 1.2647 1.4581 1.4581 1.5708 1.5708 1.7754 1.7754 1.9757 1.9757 2.1154 2.1154 2.2572 2.2572 2.4685 2.4685 2.6850 2.6850 5.0042 5.0042 5.1485 5.1485 5.5707 5.5707 5.7034 5.7034 5.7543 5.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7954 0.1220 ( 8646 PWs) bands (ev): -9.6045 -9.6045 -9.3486 -9.3486 -8.9764 -8.9764 -8.9229 -8.9229 -8.8402 -8.8402 -8.7657 -8.7657 -5.6140 -5.6140 -5.3502 -5.3502 -1.0806 -1.0806 -0.9384 -0.9384 -0.4605 -0.4605 -0.3890 -0.3890 -0.1676 -0.1676 0.1460 0.1460 0.5503 0.5503 0.8119 0.8119 1.1575 1.1575 1.3317 1.3317 1.4857 1.4857 1.5910 1.5910 1.8427 1.8427 1.9569 1.9569 2.1252 2.1252 2.2673 2.2673 2.4557 2.4557 2.5729 2.5729 5.0122 5.0122 5.1595 5.1596 5.4163 5.4163 5.6424 5.6424 5.7767 5.7768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7954 0.4532 ( 8679 PWs) bands (ev): -9.7362 -9.7362 -9.2778 -9.2778 -8.9571 -8.9571 -8.8754 -8.8754 -8.7975 -8.7975 -8.7527 -8.7527 -5.8283 -5.8283 -5.1972 -5.1972 -1.1251 -1.1251 -0.8424 -0.8424 -0.7299 -0.7299 -0.3170 -0.3170 -0.1548 -0.1548 0.2569 0.2569 0.6397 0.6397 0.8726 0.8726 1.0026 1.0026 1.1924 1.1924 1.4639 1.4639 1.6269 1.6269 1.7259 1.7259 1.9710 1.9710 2.0983 2.0983 2.2942 2.2942 2.4098 2.4098 2.7690 2.7690 4.9597 4.9597 5.2865 5.2865 5.5251 5.5251 5.6730 5.6730 5.8426 5.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7954-0.5403 ( 8661 PWs) bands (ev): -9.7092 -9.7092 -9.2879 -9.2879 -8.9578 -8.9578 -8.9128 -8.9128 -8.7967 -8.7967 -8.7484 -8.7484 -5.8217 -5.8217 -5.1745 -5.1745 -0.9918 -0.9918 -0.8764 -0.8764 -0.7255 -0.7255 -0.2738 -0.2738 -0.1448 -0.1448 0.1785 0.1785 0.5849 0.5849 0.7790 0.7790 1.0543 1.0543 1.1804 1.1804 1.4086 1.4086 1.5655 1.5655 1.7500 1.7500 1.9535 1.9535 2.0750 2.0750 2.2681 2.2681 2.4319 2.4319 2.7875 2.7875 4.9364 4.9364 5.3284 5.3284 5.4403 5.4403 5.6921 5.6921 5.9791 5.9794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7954-0.2091 ( 8662 PWs) bands (ev): -9.5528 -9.5528 -9.3699 -9.3699 -9.0046 -9.0046 -8.9852 -8.9852 -8.7883 -8.7883 -8.7726 -8.7726 -5.6216 -5.6216 -5.3145 -5.3145 -1.0211 -1.0211 -0.8043 -0.8043 -0.5137 -0.5137 -0.4665 -0.4665 -0.1614 -0.1614 0.1956 0.1956 0.4772 0.4772 0.8032 0.8032 1.1024 1.1024 1.2366 1.2366 1.4855 1.4855 1.6552 1.6552 1.7414 1.7414 1.9677 1.9677 2.0574 2.0574 2.2626 2.2626 2.4718 2.4718 2.6158 2.6158 5.0023 5.0023 5.1415 5.1415 5.5173 5.5173 5.6711 5.6711 5.7623 5.7623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4875 0.0000 ( 8642 PWs) bands (ev): -9.6440 -9.6440 -9.3325 -9.3325 -8.9676 -8.9676 -8.8651 -8.8651 -8.8349 -8.8349 -8.7980 -8.7980 -5.6138 -5.6138 -5.3815 -5.3815 -1.0979 -1.0979 -0.8912 -0.8912 -0.6739 -0.6739 -0.3799 -0.3799 -0.1367 -0.1367 0.1532 0.1532 0.6514 0.6514 0.9505 0.9505 1.1019 1.1019 1.3052 1.3052 1.4679 1.4679 1.6311 1.6311 1.7797 1.7797 1.9805 1.9805 2.1622 2.1622 2.3319 2.3319 2.4922 2.4922 2.6633 2.6633 4.8660 4.8660 5.2179 5.2179 5.3797 5.3797 5.6576 5.6576 5.7014 5.7015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4875 0.3312 ( 8658 PWs) bands (ev): -9.5929 -9.5929 -9.3727 -9.3727 -8.9559 -8.9559 -8.9337 -8.9337 -8.8343 -8.8343 -8.7670 -8.7670 -5.6332 -5.6332 -5.3340 -5.3340 -1.1436 -1.1436 -0.7327 -0.7327 -0.5483 -0.5483 -0.4099 -0.4099 -0.2584 -0.2584 0.1941 0.1941 0.6221 0.6221 0.8515 0.8515 1.1121 1.1121 1.2647 1.2647 1.4581 1.4581 1.5708 1.5708 1.7754 1.7754 1.9757 1.9757 2.1153 2.1153 2.2572 2.2572 2.4685 2.4685 2.6850 2.6850 5.0042 5.0042 5.1485 5.1485 5.5707 5.5707 5.7034 5.7034 5.7543 5.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4875-0.6624 ( 8662 PWs) bands (ev): -9.5528 -9.5528 -9.3699 -9.3699 -9.0046 -9.0046 -8.9851 -8.9851 -8.7883 -8.7883 -8.7726 -8.7726 -5.6216 -5.6216 -5.3145 -5.3145 -1.0211 -1.0211 -0.8043 -0.8043 -0.5137 -0.5137 -0.4665 -0.4665 -0.1614 -0.1614 0.1956 0.1956 0.4772 0.4772 0.8032 0.8032 1.1024 1.1024 1.2366 1.2366 1.4855 1.4855 1.6552 1.6552 1.7414 1.7414 1.9677 1.9677 2.0574 2.0574 2.2626 2.2626 2.4718 2.4718 2.6158 2.6158 5.0023 5.0023 5.1415 5.1415 5.5173 5.5173 5.6711 5.6711 5.7623 5.7623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4875-0.3312 ( 8658 PWs) bands (ev): -9.5930 -9.5930 -9.3727 -9.3727 -8.9559 -8.9559 -8.9337 -8.9337 -8.8342 -8.8342 -8.7670 -8.7670 -5.6332 -5.6332 -5.3340 -5.3340 -1.1436 -1.1436 -0.7327 -0.7327 -0.5483 -0.5483 -0.4099 -0.4099 -0.2584 -0.2584 0.1941 0.1941 0.6221 0.6221 0.8515 0.8515 1.1121 1.1121 1.2647 1.2647 1.4581 1.4581 1.5708 1.5708 1.7754 1.7754 1.9757 1.9757 2.1154 2.1154 2.2572 2.2572 2.4685 2.4685 2.6850 2.6850 5.0042 5.0042 5.1485 5.1485 5.5707 5.5707 5.7035 5.7035 5.7543 5.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3593 0.2441 ( 8664 PWs) bands (ev): -9.5918 -9.5918 -9.4343 -9.4343 -8.8878 -8.8878 -8.8687 -8.8687 -8.8330 -8.8330 -8.8210 -8.8210 -5.6634 -5.6634 -5.3362 -5.3362 -1.2722 -1.2722 -0.8045 -0.8045 -0.4932 -0.4932 -0.3835 -0.3835 -0.1988 -0.1988 0.2297 0.2297 0.6129 0.6129 0.8634 0.8634 1.2327 1.2327 1.3709 1.3709 1.3946 1.3946 1.5281 1.5281 1.8852 1.8852 1.9385 1.9385 2.1625 2.1625 2.2509 2.2509 2.4010 2.4010 2.6774 2.6774 5.0108 5.0108 5.2840 5.2840 5.4284 5.4284 5.4563 5.4563 5.7903 5.7906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3593 0.5753 ( 8646 PWs) bands (ev): -9.6045 -9.6045 -9.3486 -9.3486 -8.9764 -8.9764 -8.9229 -8.9229 -8.8402 -8.8402 -8.7657 -8.7657 -5.6140 -5.6140 -5.3502 -5.3502 -1.0806 -1.0806 -0.9384 -0.9384 -0.4604 -0.4604 -0.3890 -0.3890 -0.1676 -0.1676 0.1460 0.1460 0.5503 0.5503 0.8119 0.8119 1.1575 1.1575 1.3317 1.3317 1.4857 1.4857 1.5910 1.5910 1.8427 1.8427 1.9569 1.9569 2.1252 2.1252 2.2674 2.2674 2.4557 2.4557 2.5729 2.5729 5.0122 5.0122 5.1595 5.1595 5.4163 5.4163 5.6424 5.6424 5.7768 5.7769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3593-0.4183 ( 8652 PWs) bands (ev): -9.5849 -9.5849 -9.3144 -9.3144 -9.0127 -9.0127 -8.9625 -8.9625 -8.8569 -8.8569 -8.7449 -8.7449 -5.6007 -5.6007 -5.3338 -5.3338 -0.9851 -0.9851 -0.7164 -0.7164 -0.5565 -0.5565 -0.3815 -0.3815 -0.2905 -0.2905 0.1271 0.1271 0.5605 0.5605 0.6186 0.6186 1.1382 1.1382 1.2380 1.2380 1.4974 1.4974 1.5946 1.5946 1.7905 1.7905 1.9140 1.9140 2.0677 2.0677 2.2371 2.2371 2.6655 2.6655 2.6816 2.6816 4.8989 4.8989 5.0110 5.0110 5.5057 5.5057 5.6479 5.6479 6.0199 6.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6672 0.1220 ( 8646 PWs) bands (ev): -9.6019 -9.6019 -9.3527 -9.3527 -8.9793 -8.9793 -8.9238 -8.9238 -8.8409 -8.8409 -8.7587 -8.7587 -5.6229 -5.6229 -5.3440 -5.3440 -1.0020 -1.0020 -0.8221 -0.8221 -0.6810 -0.6810 -0.4627 -0.4627 -0.0981 -0.0981 0.1570 0.1570 0.5497 0.5497 0.7881 0.7881 1.1758 1.1758 1.3084 1.3084 1.4846 1.4846 1.6546 1.6546 1.7906 1.7906 1.9763 1.9763 2.0264 2.0264 2.3194 2.3194 2.4573 2.4573 2.6966 2.6966 4.9413 4.9413 5.1684 5.1684 5.4039 5.4039 5.6094 5.6094 5.7669 5.7669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6672 0.4532 ( 8679 PWs) bands (ev): -9.7363 -9.7363 -9.2778 -9.2778 -8.9571 -8.9571 -8.8754 -8.8754 -8.7975 -8.7975 -8.7527 -8.7527 -5.8283 -5.8283 -5.1972 -5.1972 -1.1251 -1.1251 -0.8424 -0.8424 -0.7299 -0.7299 -0.3170 -0.3170 -0.1548 -0.1548 0.2569 0.2569 0.6397 0.6397 0.8726 0.8726 1.0026 1.0026 1.1924 1.1924 1.4639 1.4639 1.6269 1.6269 1.7259 1.7259 1.9710 1.9710 2.0983 2.0983 2.2942 2.2942 2.4099 2.4099 2.7690 2.7690 4.9597 4.9597 5.2865 5.2865 5.5251 5.5251 5.6730 5.6730 5.8426 5.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6672-0.5403 ( 8661 PWs) bands (ev): -9.7092 -9.7092 -9.2879 -9.2879 -8.9578 -8.9578 -8.9128 -8.9128 -8.7967 -8.7967 -8.7484 -8.7484 -5.8217 -5.8217 -5.1745 -5.1745 -0.9918 -0.9918 -0.8764 -0.8764 -0.7255 -0.7255 -0.2738 -0.2738 -0.1448 -0.1448 0.1785 0.1785 0.5849 0.5849 0.7790 0.7790 1.0543 1.0543 1.1803 1.1803 1.4086 1.4086 1.5655 1.5655 1.7500 1.7500 1.9535 1.9535 2.0750 2.0750 2.2681 2.2681 2.4319 2.4319 2.7875 2.7875 4.9364 4.9364 5.3284 5.3284 5.4402 5.4402 5.6920 5.6921 5.9791 5.9792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6672-0.2091 ( 8662 PWs) bands (ev): -9.5528 -9.5528 -9.3699 -9.3699 -9.0046 -9.0046 -8.9851 -8.9851 -8.7883 -8.7883 -8.7725 -8.7725 -5.6216 -5.6216 -5.3145 -5.3145 -1.0211 -1.0211 -0.8043 -0.8043 -0.5137 -0.5137 -0.4665 -0.4665 -0.1614 -0.1614 0.1956 0.1956 0.4772 0.4772 0.8032 0.8032 1.1024 1.1024 1.2366 1.2366 1.4855 1.4855 1.6552 1.6552 1.7414 1.7414 1.9677 1.9677 2.0574 2.0574 2.2627 2.2627 2.4717 2.4717 2.6158 2.6158 5.0023 5.0023 5.1415 5.1415 5.5173 5.5173 5.6711 5.6711 5.7623 5.7623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2564 0.4882 ( 8652 PWs) bands (ev): -9.5849 -9.5849 -9.3144 -9.3144 -9.0128 -9.0128 -8.9625 -8.9625 -8.8569 -8.8569 -8.7449 -8.7449 -5.6007 -5.6007 -5.3338 -5.3338 -0.9851 -0.9851 -0.7164 -0.7164 -0.5565 -0.5565 -0.3815 -0.3815 -0.2905 -0.2905 0.1271 0.1271 0.5606 0.5606 0.6185 0.6185 1.1382 1.1382 1.2380 1.2380 1.4974 1.4974 1.5946 1.5946 1.7906 1.7906 1.9140 1.9140 2.0677 2.0677 2.2371 2.2371 2.6655 2.6655 2.6816 2.6816 4.8989 4.8989 5.0110 5.0110 5.5057 5.5057 5.6479 5.6479 6.0199 6.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2564 0.8194 ( 8661 PWs) bands (ev): -9.7092 -9.7092 -9.2879 -9.2879 -8.9578 -8.9578 -8.9128 -8.9128 -8.7968 -8.7968 -8.7483 -8.7483 -5.8217 -5.8217 -5.1745 -5.1745 -0.9918 -0.9918 -0.8764 -0.8764 -0.7255 -0.7255 -0.2738 -0.2738 -0.1448 -0.1448 0.1785 0.1785 0.5849 0.5849 0.7790 0.7790 1.0543 1.0543 1.1803 1.1803 1.4086 1.4086 1.5655 1.5655 1.7500 1.7500 1.9535 1.9535 2.0750 2.0750 2.2681 2.2681 2.4319 2.4319 2.7875 2.7875 4.9365 4.9365 5.3284 5.3284 5.4402 5.4403 5.6921 5.6921 5.9793 5.9794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2564-0.1742 ( 8666 PWs) bands (ev): -9.7871 -9.7871 -9.3277 -9.3277 -8.8332 -8.8332 -8.8260 -8.8260 -8.7889 -8.7889 -8.7850 -8.7850 -5.9677 -5.9677 -5.0931 -5.0931 -1.0066 -1.0066 -0.9011 -0.9011 -0.7531 -0.7531 -0.3110 -0.3110 -0.1791 -0.1791 0.1141 0.1141 0.7802 0.7802 0.8738 0.8738 0.8844 0.8844 1.2474 1.2474 1.3218 1.3218 1.5081 1.5081 1.7090 1.7090 1.8765 1.8765 2.1511 2.1511 2.4313 2.4313 2.4364 2.4364 2.8349 2.8349 4.7612 4.7612 5.2185 5.2185 5.4901 5.4901 5.8478 5.8479 6.0532 6.0533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0753 ev ! total energy = -240.34363486 Ry Harris-Foulkes estimate = -240.34363486 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.68210894 Ry hartree contribution = 19.69209231 Ry xc contribution = -118.91263262 Ry ewald contribution = -143.80520349 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SbI3.save init_run : 3.00s CPU 3.10s WALL ( 1 calls) electrons : 90.18s CPU 91.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.61s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 75.26s CPU 76.16s WALL ( 9 calls) sum_band : 13.70s CPU 13.88s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 1.08s CPU 1.11s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.16s WALL ( 684 calls) cegterg : 72.12s CPU 72.94s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.79s CPU 2.82s WALL ( 324 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 51.43s CPU 52.26s WALL ( 1205 calls) s_psi : 3.52s CPU 3.45s WALL ( 1205 calls) g_psi : 0.02s CPU 0.05s WALL ( 845 calls) cdiaghg : 14.43s CPU 14.43s WALL ( 1133 calls) cegterg:over : 2.11s CPU 2.11s WALL ( 845 calls) cegterg:upda : 1.37s CPU 1.29s WALL ( 845 calls) cegterg:last : 0.45s CPU 0.50s WALL ( 324 calls) cdiaghg:chol : 0.62s CPU 0.59s WALL ( 1133 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 1133 calls) cdiaghg:para : 0.78s CPU 0.88s WALL ( 2266 calls) Called by h_psi: h_psi:vloc : 44.85s CPU 45.55s WALL ( 1205 calls) h_psi:vnl : 6.54s CPU 6.65s WALL ( 1205 calls) add_vuspsi : 3.50s CPU 3.55s WALL ( 1205 calls) General routines calbec : 4.16s CPU 4.22s WALL ( 1529 calls) fft : 0.28s CPU 0.29s WALL ( 273 calls) ffts : 0.01s CPU 0.03s WALL ( 72 calls) fftw : 50.60s CPU 51.42s WALL ( 263144 calls) interpolate : 0.09s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 35.33s CPU 35.56s WALL ( 263489 calls) PWSCF : 1m40.50s CPU 1m43.10s WALL This run was terminated on: 2:11: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=