Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:36:11 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 43 31 8 2715 1623 236 Max 44 32 9 2726 1647 247 Sum 3159 2241 625 195995 117659 17357 bravais-lattice index = 14 lattice parameter (alat) = 8.3069 a.u. unit-cell volume = 2026.8774 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 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)= 8.306858 celldm(2)= 1.798626 celldm(3)= 1.965968 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 1.798626 0.000000 ) a(3) = ( 0.000000 0.000000 1.965968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.555980 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508655 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ba 10.00 137.32700 Ba( 1.00) In 13.00 114.81800 In( 1.00) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9829838 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9829838 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9829838 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9829838 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1695518), wk = 0.0370370 k( 3) = ( 0.0000000 0.1853267 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1853267 0.1695518), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1695518), wk = 0.0740741 k( 7) = ( 0.1666667 0.1853267 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1853267 0.1695518), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1695518), wk = 0.0740741 k( 11) = ( 0.3333333 0.1853267 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1853267 0.1695518), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1695518), wk = 0.0370370 k( 15) = ( -0.5000000 0.1853267 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1853267 0.1695518), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 195995 G-vectors FFT dimensions: ( 48, 90, 96) Smooth grid: 117659 G-vectors FFT dimensions: ( 40, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 440, 190) NL pseudopotentials 1.38 Mb ( 220, 410) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.01 Mb ( 1385) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.10 Mb ( 440, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.38 Mb ( 410, 2, 190) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 157.94217, renormalised to 158.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 51.2 secs total energy = -1697.11286794 Ry Harris-Foulkes estimate = -1698.02244701 Ry estimated scf accuracy < 1.10021067 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 4.9 total cpu time spent up to now is 78.7 secs total energy = -1695.18528763 Ry Harris-Foulkes estimate = -1699.97609647 Ry estimated scf accuracy < 22.54100304 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 102.5 secs total energy = -1697.72606607 Ry Harris-Foulkes estimate = -1697.89551425 Ry estimated scf accuracy < 0.60010942 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.5 total cpu time spent up to now is 122.9 secs total energy = -1697.78544120 Ry Harris-Foulkes estimate = -1697.81853975 Ry estimated scf accuracy < 0.12061442 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-05, avg # of iterations = 3.2 total cpu time spent up to now is 142.4 secs total energy = -1697.79537341 Ry Harris-Foulkes estimate = -1697.80180876 Ry estimated scf accuracy < 0.02629722 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 2.2 total cpu time spent up to now is 159.8 secs total energy = -1697.79801103 Ry Harris-Foulkes estimate = -1697.79825261 Ry estimated scf accuracy < 0.00060773 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 5.5 total cpu time spent up to now is 188.2 secs total energy = -1697.79817702 Ry Harris-Foulkes estimate = -1697.79819508 Ry estimated scf accuracy < 0.00006785 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 205.5 secs total energy = -1697.79818508 Ry Harris-Foulkes estimate = -1697.79818616 Ry estimated scf accuracy < 0.00000283 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 230.6 secs total energy = -1697.79818594 Ry Harris-Foulkes estimate = -1697.79818601 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 252.7 secs total energy = -1697.79818597 Ry Harris-Foulkes estimate = -1697.79818599 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 3.9 total cpu time spent up to now is 271.9 secs total energy = -1697.79818598 Ry Harris-Foulkes estimate = -1697.79818598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-12, avg # of iterations = 3.2 total cpu time spent up to now is 290.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14683 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0901 -46.0901 -46.0898 -46.0898 -32.6491 -32.6491 -32.6474 -32.6474 -32.5505 -32.5505 -32.5497 -32.5497 -15.5581 -15.5581 -15.5482 -15.5482 -3.0025 -3.0025 -2.9350 -2.9350 -2.9185 -2.9185 -2.9013 -2.9013 -2.8578 -2.8578 -2.7926 -2.7926 -2.7678 -2.7678 -2.7610 -2.7610 -2.6927 -2.6927 -2.6570 -2.6570 -2.6380 -2.6380 -2.6281 -2.6281 -2.6212 -2.6212 -2.6022 -2.6022 -2.5954 -2.5954 -2.5870 -2.5870 -2.3562 -2.3562 -2.2990 -2.2990 -2.1354 -2.1354 -2.1013 -2.1013 -2.0705 -2.0705 -2.0508 -2.0508 -2.0033 -2.0033 -1.9910 -1.9910 -1.9274 -1.9274 -1.9164 -1.9164 -1.9012 -1.9012 -1.9003 -1.9003 -1.8451 -1.8451 -1.8123 -1.8123 -1.7955 -1.7955 -1.7823 -1.7823 -1.7747 -1.7747 -1.7454 -1.7454 -1.7170 -1.7170 -1.6971 -1.6971 -1.6935 -1.6935 -1.6823 -1.6823 -1.6664 -1.6664 -1.6496 -1.6496 -1.6394 -1.6394 -1.6357 -1.6357 -0.4380 -0.4380 -0.3021 -0.3021 -0.1659 -0.1659 -0.1576 -0.1576 2.6868 2.6868 4.4603 4.4603 5.0007 5.0007 6.4731 6.4731 6.7391 6.7391 7.6201 7.6201 7.8805 7.8805 8.2809 8.2809 8.8063 8.8063 9.0815 9.0815 9.2512 9.2512 9.4414 9.4414 9.5583 9.5583 9.6334 9.6334 9.9283 9.9283 10.1011 10.1011 10.4370 10.4370 10.7127 10.7127 11.4104 11.4104 11.4947 11.4947 12.1204 12.1204 13.0083 13.0083 13.3595 13.3595 13.3658 13.3658 13.8576 13.8576 13.9042 13.9042 14.0344 14.0344 14.0533 14.0533 14.5813 14.5813 14.6542 14.6542 14.7850 14.7850 14.8626 14.8626 14.9748 14.9748 15.1317 15.1317 15.4816 15.4816 15.6219 15.6219 15.6281 15.6281 15.7999 15.7999 15.9712 15.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1696 ( 14707 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0901 -46.0901 -46.0899 -46.0899 -32.6487 -32.6487 -32.6479 -32.6479 -32.5503 -32.5503 -32.5499 -32.5499 -15.5556 -15.5556 -15.5507 -15.5507 -2.9833 -2.9833 -2.9450 -2.9450 -2.9208 -2.9208 -2.9080 -2.9080 -2.8384 -2.8384 -2.7964 -2.7964 -2.7821 -2.7821 -2.7687 -2.7687 -2.6868 -2.6868 -2.6692 -2.6692 -2.6387 -2.6387 -2.6347 -2.6347 -2.6172 -2.6172 -2.6082 -2.6082 -2.5850 -2.5850 -2.5822 -2.5822 -2.3416 -2.3416 -2.3133 -2.3133 -2.1190 -2.1190 -2.0967 -2.0967 -2.0761 -2.0761 -2.0619 -2.0619 -2.0117 -2.0117 -2.0072 -2.0072 -1.9089 -1.9089 -1.9056 -1.9056 -1.8903 -1.8903 -1.8781 -1.8781 -1.8472 -1.8472 -1.8224 -1.8224 -1.7976 -1.7976 -1.7901 -1.7901 -1.7625 -1.7625 -1.7541 -1.7541 -1.7236 -1.7236 -1.7122 -1.7122 -1.7029 -1.7029 -1.6798 -1.6798 -1.6649 -1.6649 -1.6565 -1.6565 -1.6352 -1.6352 -1.6253 -1.6253 -0.4049 -0.4049 -0.3348 -0.3348 -0.1692 -0.1692 -0.1585 -0.1585 2.9350 2.9350 3.6303 3.6303 5.8850 5.8850 6.6518 6.6518 6.9491 6.9491 7.1964 7.1964 7.5606 7.5606 8.0646 8.0646 8.8806 8.8806 8.9828 8.9828 9.4210 9.4210 9.4815 9.4815 9.5612 9.5612 9.6810 9.6810 9.9053 9.9053 10.1058 10.1058 10.6499 10.6499 10.8177 10.8177 11.4667 11.4667 11.7534 11.7534 12.0756 12.0756 12.2738 12.2738 12.5681 12.5681 13.1028 13.1028 13.6613 13.6613 13.8800 13.8800 14.1943 14.1943 14.3855 14.3855 14.4685 14.4685 14.5076 14.5076 14.8555 14.8555 15.1644 15.1644 15.2055 15.2055 15.3973 15.3973 15.8602 15.8602 15.9928 15.9928 16.1487 16.1487 16.2237 16.2237 16.4012 16.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1853-0.0000 ( 14686 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0901 -46.0901 -46.0898 -46.0898 -32.6491 -32.6491 -32.6474 -32.6474 -32.5505 -32.5505 -32.5497 -32.5497 -15.5580 -15.5580 -15.5482 -15.5482 -3.0027 -3.0027 -2.9353 -2.9353 -2.9179 -2.9179 -2.9012 -2.9012 -2.8582 -2.8582 -2.7896 -2.7896 -2.7693 -2.7693 -2.7607 -2.7607 -2.6772 -2.6772 -2.6520 -2.6520 -2.6425 -2.6425 -2.6391 -2.6391 -2.6210 -2.6210 -2.6059 -2.6059 -2.5930 -2.5930 -2.5876 -2.5876 -2.3566 -2.3566 -2.3180 -2.3180 -2.1324 -2.1324 -2.1023 -2.1023 -2.0687 -2.0687 -2.0439 -2.0439 -2.0112 -2.0112 -1.9877 -1.9877 -1.9270 -1.9270 -1.9083 -1.9083 -1.9030 -1.9030 -1.8975 -1.8975 -1.8351 -1.8351 -1.8106 -1.8106 -1.7938 -1.7938 -1.7869 -1.7869 -1.7619 -1.7619 -1.7417 -1.7417 -1.7331 -1.7331 -1.7134 -1.7134 -1.7009 -1.7009 -1.6845 -1.6845 -1.6744 -1.6744 -1.6538 -1.6538 -1.6354 -1.6354 -1.6180 -1.6180 -0.4416 -0.4416 -0.3284 -0.3284 -0.1696 -0.1696 -0.1582 -0.1582 2.8960 2.8960 4.3944 4.3944 4.9972 4.9972 5.8964 5.8964 7.0329 7.0329 7.2008 7.2008 8.4875 8.4875 8.7185 8.7185 8.8192 8.8192 8.9975 8.9975 9.2374 9.2374 9.5278 9.5278 9.5711 9.5711 9.6915 9.6915 9.8644 9.8644 10.2835 10.2835 10.3796 10.3796 11.2230 11.2230 11.2826 11.2826 11.4729 11.4729 11.6509 11.6509 12.1640 12.1640 13.0270 13.0270 13.0563 13.0563 13.3046 13.3046 13.5681 13.5681 13.7852 13.7852 13.9326 13.9326 14.2555 14.2555 14.7358 14.7358 14.8378 14.8378 14.9720 14.9720 15.1550 15.1550 15.5278 15.5278 16.0462 16.0462 16.1786 16.1786 16.2457 16.2457 16.3760 16.3760 16.4675 16.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8318 0.8318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1853 0.1696 ( 14704 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0900 -46.0900 -46.0899 -46.0899 -32.6487 -32.6487 -32.6479 -32.6479 -32.5503 -32.5503 -32.5499 -32.5499 -15.5555 -15.5555 -15.5507 -15.5507 -2.9835 -2.9835 -2.9454 -2.9454 -2.9204 -2.9204 -2.9080 -2.9080 -2.8391 -2.8391 -2.7970 -2.7970 -2.7801 -2.7801 -2.7675 -2.7675 -2.6745 -2.6745 -2.6620 -2.6620 -2.6424 -2.6424 -2.6421 -2.6421 -2.6176 -2.6176 -2.6093 -2.6093 -2.5882 -2.5882 -2.5835 -2.5835 -2.3455 -2.3455 -2.3260 -2.3260 -2.1182 -2.1182 -2.1002 -2.1002 -2.0731 -2.0731 -2.0560 -2.0560 -2.0154 -2.0154 -2.0070 -2.0070 -1.9083 -1.9083 -1.9016 -1.9016 -1.8879 -1.8879 -1.8759 -1.8759 -1.8324 -1.8324 -1.8215 -1.8215 -1.7911 -1.7911 -1.7855 -1.7855 -1.7701 -1.7701 -1.7540 -1.7540 -1.7353 -1.7353 -1.7224 -1.7224 -1.6911 -1.6911 -1.6864 -1.6864 -1.6782 -1.6782 -1.6608 -1.6608 -1.6304 -1.6304 -1.6206 -1.6206 -0.4137 -0.4137 -0.3546 -0.3546 -0.1726 -0.1726 -0.1583 -0.1583 3.1172 3.1172 3.7485 3.7485 5.3792 5.3792 6.1435 6.1435 6.7957 6.7957 7.7167 7.7167 8.1853 8.1853 8.3292 8.3292 8.8918 8.8918 8.9848 8.9848 9.4164 9.4164 9.5233 9.5233 9.6084 9.6084 9.7561 9.7561 9.8632 9.8632 10.1852 10.1852 10.5835 10.5835 11.0777 11.0777 11.3525 11.3525 11.5344 11.5344 11.5947 11.5947 12.0284 12.0284 12.2409 12.2409 12.4597 12.4597 13.2321 13.2321 13.8584 13.8584 14.2272 14.2272 14.3748 14.3748 14.6005 14.6005 14.6725 14.6725 14.7446 14.7446 15.2079 15.2079 15.6664 15.6664 15.7036 15.7036 15.9225 15.9225 16.0730 16.0730 16.3191 16.3191 16.3674 16.3674 16.6383 16.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 14738 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0902 -46.0902 -46.0899 -46.0899 -32.6493 -32.6493 -32.6475 -32.6475 -32.5507 -32.5507 -32.5498 -32.5498 -15.5532 -15.5532 -15.5435 -15.5435 -2.9825 -2.9825 -2.9341 -2.9341 -2.9214 -2.9214 -2.9038 -2.9038 -2.8388 -2.8388 -2.7860 -2.7860 -2.7750 -2.7750 -2.7685 -2.7685 -2.6838 -2.6838 -2.6532 -2.6532 -2.6433 -2.6433 -2.6312 -2.6312 -2.6168 -2.6168 -2.5995 -2.5995 -2.5963 -2.5963 -2.5922 -2.5922 -2.3736 -2.3736 -2.3235 -2.3235 -2.1199 -2.1199 -2.1013 -2.1013 -2.0748 -2.0748 -2.0562 -2.0562 -2.0379 -2.0379 -2.0116 -2.0116 -1.9119 -1.9119 -1.9045 -1.9045 -1.8971 -1.8971 -1.8780 -1.8780 -1.8482 -1.8482 -1.8152 -1.8152 -1.7907 -1.7907 -1.7775 -1.7775 -1.7638 -1.7638 -1.7435 -1.7435 -1.7308 -1.7308 -1.7075 -1.7075 -1.6978 -1.6978 -1.6827 -1.6827 -1.6737 -1.6737 -1.6595 -1.6595 -1.6377 -1.6377 -1.6344 -1.6344 -0.4024 -0.4024 -0.2937 -0.2937 -0.2239 -0.2239 -0.2236 -0.2236 2.9564 2.9564 4.7501 4.7501 5.1784 5.1784 6.5986 6.5986 6.7833 6.7833 7.6606 7.6606 7.7379 7.7379 8.0323 8.0323 8.7647 8.7647 8.8925 8.8925 9.1370 9.1370 9.2255 9.2255 9.4628 9.4628 9.6352 9.6352 9.9220 9.9220 10.1795 10.1795 10.5675 10.5675 10.9460 10.9460 11.0970 11.0970 11.3759 11.3759 11.8311 11.8311 12.2867 12.2867 12.5618 12.5618 13.0339 13.0339 13.2947 13.2947 13.3739 13.3739 13.7505 13.7505 13.7884 13.7884 14.1314 14.1314 14.6159 14.6159 14.7446 14.7446 15.0852 15.0852 15.1961 15.1961 15.3271 15.3271 15.7858 15.7858 16.1103 16.1103 16.2006 16.2006 16.3180 16.3180 16.7185 16.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1696 ( 14719 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0901 -46.0901 -46.0900 -46.0900 -32.6488 -32.6488 -32.6480 -32.6480 -32.5505 -32.5505 -32.5500 -32.5500 -15.5507 -15.5507 -15.5459 -15.5459 -2.9721 -2.9721 -2.9451 -2.9451 -2.9186 -2.9186 -2.9066 -2.9066 -2.8263 -2.8263 -2.7981 -2.7981 -2.7778 -2.7778 -2.7663 -2.7663 -2.6793 -2.6793 -2.6640 -2.6640 -2.6411 -2.6411 -2.6317 -2.6317 -2.6155 -2.6155 -2.6047 -2.6047 -2.5914 -2.5914 -2.5898 -2.5898 -2.3586 -2.3586 -2.3326 -2.3326 -2.1163 -2.1163 -2.0930 -2.0930 -2.0829 -2.0829 -2.0604 -2.0604 -2.0323 -2.0323 -2.0129 -2.0129 -1.9144 -1.9144 -1.9059 -1.9059 -1.8871 -1.8871 -1.8675 -1.8675 -1.8521 -1.8521 -1.8328 -1.8328 -1.7929 -1.7929 -1.7835 -1.7835 -1.7631 -1.7631 -1.7449 -1.7449 -1.7232 -1.7232 -1.7117 -1.7117 -1.7078 -1.7078 -1.6931 -1.6931 -1.6646 -1.6646 -1.6573 -1.6573 -1.6346 -1.6346 -1.6254 -1.6254 -0.3761 -0.3761 -0.3110 -0.3110 -0.2470 -0.2470 -0.2140 -0.2140 3.2008 3.2008 3.8903 3.8903 6.0620 6.0620 6.7078 6.7078 7.0750 7.0750 7.3158 7.3158 7.4982 7.4982 7.9584 7.9584 8.6497 8.6497 8.8863 8.8863 9.1185 9.1185 9.3150 9.3150 9.5417 9.5417 9.6511 9.6511 9.9782 9.9782 10.2128 10.2128 10.5345 10.5345 10.7702 10.7702 11.0718 11.0718 11.2754 11.2754 11.8218 11.8218 11.9771 11.9771 12.6296 12.6296 12.9236 12.9236 13.4660 13.4660 13.5484 13.5484 13.8269 13.8269 13.8900 13.8900 14.1881 14.1881 14.6382 14.6382 14.7894 14.7894 15.2148 15.2148 15.4372 15.4372 15.5880 15.5880 15.6716 15.6716 15.7544 15.7544 16.2170 16.2170 16.4521 16.4521 16.5394 16.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1853-0.0000 ( 14729 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0902 -46.0902 -46.0899 -46.0899 -32.6493 -32.6493 -32.6475 -32.6475 -32.5507 -32.5507 -32.5498 -32.5498 -15.5531 -15.5531 -15.5435 -15.5435 -2.9828 -2.9828 -2.9343 -2.9343 -2.9207 -2.9207 -2.9038 -2.9038 -2.8402 -2.8402 -2.7851 -2.7851 -2.7753 -2.7753 -2.7681 -2.7681 -2.6731 -2.6731 -2.6517 -2.6517 -2.6451 -2.6451 -2.6378 -2.6378 -2.6152 -2.6152 -2.6003 -2.6003 -2.5967 -2.5967 -2.5909 -2.5909 -2.3694 -2.3694 -2.3446 -2.3446 -2.1179 -2.1179 -2.1007 -2.1007 -2.0738 -2.0738 -2.0516 -2.0516 -2.0341 -2.0341 -2.0096 -2.0096 -1.9111 -1.9111 -1.8989 -1.8989 -1.8904 -1.8904 -1.8747 -1.8747 -1.8381 -1.8381 -1.8150 -1.8150 -1.7955 -1.7955 -1.7832 -1.7832 -1.7659 -1.7659 -1.7491 -1.7491 -1.7303 -1.7303 -1.7191 -1.7191 -1.7026 -1.7026 -1.6910 -1.6910 -1.6820 -1.6820 -1.6528 -1.6528 -1.6399 -1.6399 -1.6191 -1.6191 -0.4071 -0.4071 -0.3161 -0.3161 -0.2310 -0.2310 -0.2231 -0.2231 3.1370 3.1370 4.6722 4.6722 5.1890 5.1890 6.1229 6.1229 7.1032 7.1032 7.1709 7.1709 8.1488 8.1488 8.2815 8.2815 8.7906 8.7906 9.0622 9.0622 9.1589 9.1589 9.4132 9.4132 9.5247 9.5247 9.7375 9.7375 9.9384 9.9384 10.0790 10.0790 10.5148 10.5148 10.8334 10.8334 11.2089 11.2089 11.4468 11.4468 11.6942 11.6942 11.9563 11.9563 12.2188 12.2188 12.5624 12.5624 13.0544 13.0544 13.2340 13.2340 13.4113 13.4113 13.7573 13.7573 14.3540 14.3540 14.6639 14.6639 14.8188 14.8188 15.0622 15.0622 15.3568 15.3568 15.7448 15.7448 16.0967 16.0967 16.3381 16.3381 16.4560 16.4560 16.5354 16.5354 16.6027 16.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1853 0.1696 ( 14721 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0901 -46.0901 -46.0900 -46.0900 -32.6488 -32.6488 -32.6480 -32.6480 -32.5505 -32.5505 -32.5500 -32.5500 -15.5507 -15.5507 -15.5459 -15.5459 -2.9725 -2.9725 -2.9453 -2.9453 -2.9183 -2.9183 -2.9065 -2.9065 -2.8280 -2.8280 -2.7994 -2.7994 -2.7757 -2.7757 -2.7655 -2.7655 -2.6695 -2.6695 -2.6578 -2.6578 -2.6466 -2.6466 -2.6380 -2.6380 -2.6140 -2.6140 -2.6028 -2.6028 -2.5946 -2.5946 -2.5906 -2.5906 -2.3611 -2.3611 -2.3441 -2.3441 -2.1154 -2.1154 -2.0932 -2.0932 -2.0801 -2.0801 -2.0579 -2.0579 -2.0317 -2.0317 -2.0113 -2.0113 -1.9128 -1.9128 -1.8992 -1.8992 -1.8857 -1.8857 -1.8649 -1.8649 -1.8389 -1.8389 -1.8272 -1.8272 -1.7933 -1.7933 -1.7851 -1.7851 -1.7653 -1.7653 -1.7554 -1.7554 -1.7318 -1.7318 -1.7191 -1.7191 -1.7023 -1.7023 -1.6931 -1.6931 -1.6767 -1.6767 -1.6579 -1.6579 -1.6325 -1.6325 -1.6211 -1.6211 -0.3855 -0.3855 -0.3298 -0.3298 -0.2480 -0.2480 -0.2166 -0.2166 3.3585 3.3585 3.9925 3.9925 5.6021 5.6021 6.3013 6.3013 6.9629 6.9629 7.6362 7.6362 8.0680 8.0680 8.1946 8.1946 8.7541 8.7541 8.9484 8.9484 9.1902 9.1902 9.3145 9.3145 9.5273 9.5273 9.7276 9.7276 9.9377 9.9377 10.1057 10.1057 10.4465 10.4465 10.6246 10.6246 11.1331 11.1331 11.3384 11.3384 11.5870 11.5870 11.8112 11.8112 12.1792 12.1792 12.5043 12.5043 13.2963 13.2963 13.5168 13.5168 13.8470 13.8470 13.9966 13.9966 14.4371 14.4371 14.5231 14.5231 14.7412 14.7412 15.2346 15.2346 15.3827 15.3827 15.5638 15.5638 15.7567 15.7567 16.0491 16.0491 16.3700 16.3700 16.4469 16.4469 16.6195 16.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6187 0.6187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 14752 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0903 -46.0903 -46.0900 -46.0900 -32.6495 -32.6495 -32.6478 -32.6478 -32.5509 -32.5509 -32.5501 -32.5501 -15.5432 -15.5432 -15.5339 -15.5339 -2.9443 -2.9443 -2.9386 -2.9386 -2.9241 -2.9241 -2.9031 -2.9031 -2.8000 -2.8000 -2.7910 -2.7910 -2.7834 -2.7834 -2.7694 -2.7694 -2.6645 -2.6645 -2.6516 -2.6516 -2.6452 -2.6452 -2.6322 -2.6322 -2.6084 -2.6084 -2.6070 -2.6070 -2.5953 -2.5953 -2.5903 -2.5903 -2.4185 -2.4185 -2.3688 -2.3688 -2.1113 -2.1113 -2.0965 -2.0965 -2.0823 -2.0823 -2.0626 -2.0626 -2.0554 -2.0554 -2.0272 -2.0272 -1.9159 -1.9159 -1.9118 -1.9118 -1.8847 -1.8847 -1.8652 -1.8652 -1.8502 -1.8502 -1.8388 -1.8388 -1.7944 -1.7944 -1.7732 -1.7732 -1.7602 -1.7602 -1.7459 -1.7459 -1.7262 -1.7262 -1.7145 -1.7145 -1.7125 -1.7125 -1.6838 -1.6838 -1.6722 -1.6722 -1.6636 -1.6636 -1.6430 -1.6430 -1.6210 -1.6210 -0.3969 -0.3969 -0.3785 -0.3785 -0.2771 -0.2771 -0.2114 -0.2114 3.7267 3.7267 5.5585 5.5585 5.6662 5.6662 6.4241 6.4241 6.8601 6.8601 6.9858 6.9858 7.2521 7.2521 7.8175 7.8175 8.4450 8.4450 8.7288 8.7288 9.1706 9.1706 9.3340 9.3340 9.5037 9.5037 9.7028 9.7028 10.0432 10.0432 10.2211 10.2211 10.2933 10.2933 10.5041 10.5041 10.5845 10.5845 11.1234 11.1234 11.4335 11.4335 11.5779 11.5779 11.7984 11.7984 11.9883 11.9883 13.0338 13.0338 13.5347 13.5347 13.6644 13.6644 13.9656 13.9656 14.1563 14.1563 14.2578 14.2578 14.8361 14.8361 15.2679 15.2679 15.6914 15.6914 15.7822 15.7822 15.9017 15.9017 15.9781 15.9781 16.3202 16.3202 16.3727 16.3727 16.5792 16.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000 0.1696 ( 14715 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0902 -46.0902 -46.0900 -46.0900 -32.6490 -32.6490 -32.6482 -32.6482 -32.5507 -32.5507 -32.5503 -32.5503 -15.5409 -15.5409 -15.5362 -15.5362 -2.9501 -2.9501 -2.9376 -2.9376 -2.9176 -2.9176 -2.9050 -2.9050 -2.8023 -2.8023 -2.7965 -2.7965 -2.7739 -2.7739 -2.7678 -2.7678 -2.6623 -2.6623 -2.6538 -2.6538 -2.6428 -2.6428 -2.6329 -2.6329 -2.6090 -2.6090 -2.6039 -2.6039 -2.6020 -2.6020 -2.5929 -2.5929 -2.3999 -2.3999 -2.3754 -2.3754 -2.1102 -2.1102 -2.0916 -2.0916 -2.0878 -2.0878 -2.0623 -2.0623 -2.0473 -2.0473 -2.0345 -2.0345 -1.9195 -1.9195 -1.9048 -1.9048 -1.8909 -1.8909 -1.8712 -1.8712 -1.8562 -1.8562 -1.8453 -1.8453 -1.7912 -1.7912 -1.7760 -1.7760 -1.7541 -1.7541 -1.7370 -1.7370 -1.7315 -1.7315 -1.7243 -1.7243 -1.7080 -1.7080 -1.6938 -1.6938 -1.6717 -1.6717 -1.6547 -1.6547 -1.6336 -1.6336 -1.6217 -1.6217 -0.3953 -0.3953 -0.3720 -0.3720 -0.2716 -0.2716 -0.2318 -0.2318 3.9603 3.9603 4.6232 4.6232 6.4957 6.4957 6.5672 6.5672 6.8936 6.8936 6.9700 6.9700 7.2689 7.2689 7.7078 7.7078 8.4615 8.4615 8.7207 8.7207 8.9723 8.9723 9.3414 9.3414 9.5447 9.5447 9.6952 9.6952 10.0395 10.0395 10.1633 10.1633 10.4186 10.4186 10.5299 10.5299 10.6252 10.6252 10.9315 10.9315 11.4622 11.4622 11.6144 11.6144 11.7549 11.7549 12.0765 12.0765 13.0267 13.0267 13.3075 13.3075 13.6225 13.6225 13.7577 13.7577 13.8205 13.8205 14.4430 14.4430 14.7641 14.7641 15.0956 15.0956 15.3362 15.3362 15.5660 15.5660 15.6305 15.6305 16.0594 16.0594 16.4101 16.4101 16.7026 16.7026 16.9263 16.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1853-0.0000 ( 14763 PWs) bands (ev): -79.2178 -79.2178 -79.2177 -79.2177 -46.0903 -46.0903 -46.0900 -46.0900 -32.6495 -32.6495 -32.6478 -32.6478 -32.5510 -32.5510 -32.5501 -32.5501 -15.5431 -15.5431 -15.5339 -15.5339 -2.9448 -2.9448 -2.9378 -2.9378 -2.9239 -2.9239 -2.9023 -2.9023 -2.8021 -2.8021 -2.7910 -2.7910 -2.7822 -2.7822 -2.7678 -2.7678 -2.6667 -2.6667 -2.6589 -2.6589 -2.6391 -2.6391 -2.6307 -2.6307 -2.6112 -2.6112 -2.6040 -2.6040 -2.5948 -2.5948 -2.5889 -2.5889 -2.4262 -2.4262 -2.3698 -2.3698 -2.1099 -2.1099 -2.0961 -2.0961 -2.0842 -2.0842 -2.0578 -2.0578 -2.0538 -2.0538 -2.0260 -2.0260 -1.9122 -1.9122 -1.9001 -1.9001 -1.8688 -1.8688 -1.8592 -1.8592 -1.8498 -1.8498 -1.8357 -1.8357 -1.7947 -1.7947 -1.7838 -1.7838 -1.7713 -1.7713 -1.7545 -1.7545 -1.7292 -1.7292 -1.7175 -1.7175 -1.7068 -1.7068 -1.6957 -1.6957 -1.6777 -1.6777 -1.6588 -1.6588 -1.6425 -1.6425 -1.6169 -1.6169 -0.4012 -0.4012 -0.3832 -0.3832 -0.2903 -0.2903 -0.2218 -0.2218 3.8389 3.8389 5.4303 5.4303 5.7339 5.7339 6.4476 6.4476 6.6700 6.6700 7.0721 7.0721 7.4536 7.4536 7.6691 7.6691 8.3362 8.3362 8.8505 8.8505 9.1680 9.1680 9.4742 9.4742 9.6706 9.6706 9.8281 9.8281 10.0912 10.0912 10.1434 10.1434 10.2053 10.2053 10.6416 10.6416 10.7721 10.7721 10.9081 10.9081 11.3267 11.3267 11.4018 11.4018 11.7889 11.7889 12.0608 12.0608 12.8652 12.8652 13.1305 13.1305 13.2564 13.2564 13.5822 13.5822 14.2647 14.2647 14.6231 14.6231 14.8333 14.8333 15.1071 15.1071 15.1948 15.1948 15.5666 15.5666 15.7971 15.7971 15.9195 15.9195 15.9844 15.9844 16.4268 16.4268 16.7325 16.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1853 0.1696 ( 14742 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0902 -46.0902 -46.0900 -46.0900 -32.6490 -32.6490 -32.6482 -32.6482 -32.5507 -32.5507 -32.5503 -32.5503 -15.5408 -15.5408 -15.5362 -15.5362 -2.9507 -2.9507 -2.9372 -2.9372 -2.9170 -2.9170 -2.9044 -2.9044 -2.8045 -2.8045 -2.7973 -2.7973 -2.7719 -2.7719 -2.7659 -2.7659 -2.6601 -2.6601 -2.6553 -2.6553 -2.6434 -2.6434 -2.6356 -2.6356 -2.6118 -2.6118 -2.6058 -2.6058 -2.5987 -2.5987 -2.5917 -2.5917 -2.4054 -2.4054 -2.3765 -2.3765 -2.1085 -2.1085 -2.0918 -2.0918 -2.0868 -2.0868 -2.0621 -2.0621 -2.0457 -2.0457 -2.0340 -2.0340 -1.9140 -1.9140 -1.8996 -1.8996 -1.8787 -1.8787 -1.8700 -1.8700 -1.8467 -1.8467 -1.8366 -1.8366 -1.7926 -1.7926 -1.7803 -1.7803 -1.7654 -1.7654 -1.7454 -1.7454 -1.7319 -1.7319 -1.7203 -1.7203 -1.7083 -1.7083 -1.6988 -1.6988 -1.6791 -1.6791 -1.6564 -1.6564 -1.6379 -1.6379 -1.6190 -1.6190 -0.4018 -0.4018 -0.3760 -0.3760 -0.2831 -0.2831 -0.2410 -0.2410 4.0583 4.0583 4.6879 4.6879 6.1435 6.1435 6.5355 6.5355 6.7247 6.7247 7.1022 7.1022 7.4557 7.4557 7.9968 7.9968 8.6356 8.6356 8.7612 8.7612 8.9601 8.9601 9.3209 9.3209 9.5530 9.5530 9.6962 9.6962 9.9665 9.9665 10.0860 10.0860 10.2694 10.2694 10.5854 10.5854 10.7967 10.7967 11.0874 11.0874 11.2489 11.2489 11.5109 11.5109 11.6748 11.6748 11.7814 11.7814 12.9055 12.9055 13.3575 13.3575 13.4457 13.4457 13.6364 13.6364 13.9579 13.9579 14.1724 14.1724 14.6648 14.6648 15.0885 15.0885 15.2429 15.2429 15.5686 15.5686 15.7424 15.7424 15.8724 15.8724 16.2924 16.2924 16.7002 16.7002 16.9168 16.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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-1.6735 -1.6735 -1.6646 -1.6646 -1.6491 -1.6491 -1.6067 -1.6067 -0.4547 -0.4547 -0.4118 -0.4118 -0.2508 -0.2508 -0.1884 -0.1884 4.8247 4.8247 5.0460 5.0460 6.0965 6.0965 6.4193 6.4193 6.8320 6.8320 6.9661 6.9661 7.1111 7.1111 7.3903 7.3903 7.8627 7.8627 8.6468 8.6468 9.2917 9.2917 9.3673 9.3673 9.6015 9.6015 9.8502 9.8502 10.0421 10.0421 10.2249 10.2249 10.3388 10.3388 10.4607 10.4607 10.6045 10.6045 10.9145 10.9145 11.0470 11.0470 11.0725 11.0725 11.1435 11.1435 11.7131 11.7131 13.3862 13.3862 13.8692 13.8692 13.9071 13.9071 13.9899 13.9899 14.1838 14.1838 14.5067 14.5067 14.7657 14.7657 14.8741 14.8741 15.1947 15.1947 15.5596 15.5596 15.7509 15.7509 16.0494 16.0494 16.3635 16.3635 16.4231 16.4231 16.4683 16.4683 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 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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 0.0000 0.1696 ( 14722 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0902 -46.0902 -46.0900 -46.0900 -32.6491 -32.6491 -32.6483 -32.6483 -32.5508 -32.5508 -32.5504 -32.5504 -15.5360 -15.5360 -15.5314 -15.5314 -2.9394 -2.9394 -2.9329 -2.9329 -2.9137 -2.9137 -2.9069 -2.9069 -2.7920 -2.7920 -2.7870 -2.7870 -2.7840 -2.7840 -2.7677 -2.7677 -2.6557 -2.6557 -2.6488 -2.6488 -2.6397 -2.6397 -2.6314 -2.6314 -2.6151 -2.6151 -2.6096 -2.6096 -2.5957 -2.5957 -2.5883 -2.5883 -2.4257 -2.4257 -2.3990 -2.3990 -2.1106 -2.1106 -2.0960 -2.0960 -2.0771 -2.0771 -2.0704 -2.0704 -2.0545 -2.0545 -2.0389 -2.0389 -1.9252 -1.9252 -1.9066 -1.9066 -1.8960 -1.8960 -1.8728 -1.8728 -1.8609 -1.8609 -1.8437 -1.8437 -1.7857 -1.7857 -1.7730 -1.7730 -1.7540 -1.7540 -1.7460 -1.7460 -1.7424 -1.7424 -1.7205 -1.7205 -1.7070 -1.7070 -1.6938 -1.6938 -1.6717 -1.6717 -1.6585 -1.6585 -1.6315 -1.6315 -1.6140 -1.6140 -0.4451 -0.4451 -0.4198 -0.4198 -0.2413 -0.2413 -0.2081 -0.2081 5.0041 5.0041 5.3030 5.3030 5.5111 5.5111 6.0101 6.0101 6.7570 6.7570 6.8732 6.8732 7.4009 7.4009 7.8088 7.8088 8.3514 8.3514 8.7732 8.7732 9.1933 9.1933 9.4590 9.4590 9.5988 9.5988 9.8356 9.8356 9.9973 9.9973 10.0957 10.0957 10.2340 10.2340 10.3310 10.3310 10.5237 10.5237 10.6682 10.6682 11.1198 11.1198 11.1889 11.1889 11.4152 11.4152 11.8309 11.8309 12.9987 12.9987 13.1970 13.1970 13.3729 13.3729 13.5246 13.5246 14.1307 14.1307 14.4057 14.4057 14.9012 14.9012 14.9745 14.9745 15.0897 15.0897 15.4891 15.4891 15.6473 15.6473 16.2332 16.2332 16.8867 16.8867 17.1874 17.1874 17.2039 17.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1853 0.0000 ( 14756 PWs) bands (ev): -79.2177 -79.2177 -79.2177 -79.2177 -46.0903 -46.0903 -46.0900 -46.0900 -32.6496 -32.6496 -32.6478 -32.6478 -32.5511 -32.5511 -32.5502 -32.5502 -15.5382 -15.5382 -15.5292 -15.5292 -2.9447 -2.9447 -2.9357 -2.9357 -2.9117 -2.9117 -2.8995 -2.8995 -2.7969 -2.7969 -2.7902 -2.7902 -2.7808 -2.7808 -2.7568 -2.7568 -2.6643 -2.6643 -2.6627 -2.6627 -2.6355 -2.6355 -2.6242 -2.6242 -2.6172 -2.6172 -2.6019 -2.6019 -2.5930 -2.5930 -2.5867 -2.5867 -2.4584 -2.4584 -2.3840 -2.3840 -2.1189 -2.1189 -2.0962 -2.0962 -2.0728 -2.0728 -2.0651 -2.0651 -2.0560 -2.0560 -2.0205 -2.0205 -1.9341 -1.9341 -1.9166 -1.9166 -1.8712 -1.8712 -1.8649 -1.8649 -1.8494 -1.8494 -1.8293 -1.8293 -1.7898 -1.7898 -1.7865 -1.7865 -1.7720 -1.7720 -1.7578 -1.7578 -1.7331 -1.7331 -1.7125 -1.7125 -1.7039 -1.7039 -1.6913 -1.6913 -1.6745 -1.6745 -1.6605 -1.6605 -1.6474 -1.6474 -1.6120 -1.6120 -0.4550 -0.4550 -0.4208 -0.4208 -0.2645 -0.2645 -0.1971 -0.1971 4.7829 4.7829 5.1943 5.1943 6.1444 6.1444 6.3300 6.3300 6.8142 6.8142 7.1181 7.1181 7.2241 7.2241 7.4457 7.4457 7.4979 7.4979 8.6027 8.6027 9.3373 9.3373 9.4948 9.4948 9.5592 9.5592 9.9127 9.9127 10.0587 10.0587 10.2712 10.2712 10.3210 10.3210 10.6190 10.6190 10.7856 10.7856 10.8747 10.8747 10.9915 10.9915 11.0423 11.0423 11.3467 11.3467 11.7481 11.7481 13.0069 13.0069 13.1245 13.1245 13.4176 13.4176 13.6123 13.6123 14.0022 14.0022 14.4175 14.4175 14.4658 14.4658 15.2681 15.2681 15.3696 15.3696 15.3958 15.3958 15.5275 15.5275 15.8218 15.8218 16.1269 16.1269 16.5559 16.5559 16.6032 16.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1853 0.1696 ( 14768 PWs) bands (ev): -79.2178 -79.2178 -79.2177 -79.2177 -46.0902 -46.0902 -46.0901 -46.0901 -32.6492 -32.6492 -32.6483 -32.6483 -32.5509 -32.5509 -32.5504 -32.5504 -15.5359 -15.5359 -15.5314 -15.5314 -2.9387 -2.9387 -2.9327 -2.9327 -2.9135 -2.9135 -2.9059 -2.9059 -2.7917 -2.7917 -2.7843 -2.7843 -2.7834 -2.7834 -2.7662 -2.7662 -2.6584 -2.6584 -2.6531 -2.6531 -2.6411 -2.6411 -2.6314 -2.6314 -2.6201 -2.6201 -2.6121 -2.6121 -2.5922 -2.5922 -2.5884 -2.5884 -2.4307 -2.4307 -2.3950 -2.3950 -2.1107 -2.1107 -2.0963 -2.0963 -2.0761 -2.0761 -2.0699 -2.0699 -2.0553 -2.0553 -2.0382 -2.0382 -1.9197 -1.9197 -1.8986 -1.8986 -1.8866 -1.8866 -1.8678 -1.8678 -1.8504 -1.8504 -1.8375 -1.8375 -1.7864 -1.7864 -1.7778 -1.7778 -1.7684 -1.7684 -1.7435 -1.7435 -1.7299 -1.7299 -1.7259 -1.7259 -1.7064 -1.7064 -1.6997 -1.6997 -1.6814 -1.6814 -1.6618 -1.6618 -1.6381 -1.6381 -1.6139 -1.6139 -0.4487 -0.4487 -0.4262 -0.4262 -0.2528 -0.2528 -0.2170 -0.2170 4.9757 4.9757 5.4268 5.4268 5.5294 5.5294 6.0894 6.0894 6.5346 6.5346 6.7810 6.7810 7.7347 7.7347 7.9347 7.9347 8.2900 8.2900 8.7966 8.7966 9.2100 9.2100 9.4199 9.4199 9.5408 9.5408 9.7139 9.7139 9.9387 9.9387 10.0722 10.0722 10.2216 10.2216 10.4186 10.4186 10.6511 10.6511 10.8111 10.8111 11.1248 11.1248 11.2766 11.2766 11.4423 11.4423 11.5354 11.5354 12.6219 12.6219 12.9309 12.9309 13.2661 13.2661 13.6063 13.6063 13.9234 13.9234 14.2349 14.2349 14.3775 14.3775 15.1515 15.1515 15.3210 15.3210 15.7509 15.7509 15.9960 15.9960 16.0209 16.0209 16.1059 16.1059 16.9908 16.9908 17.2818 17.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 12.1857 ev ! total energy = -1697.79818598 Ry Harris-Foulkes estimate = -1697.79818598 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -643.85525314 Ry hartree contribution = 438.12183502 Ry xc contribution = -487.11108931 Ry ewald contribution = -1004.95338977 Ry smearing contrib. (-TS) = -0.00028878 Ry convergence has been achieved in 12 iterations Writing output data file BaIn4Ir.save init_run : 6.02s CPU 6.23s WALL ( 1 calls) electrons : 277.26s CPU 281.67s WALL ( 1 calls) Called by init_run: wfcinit : 5.49s CPU 5.60s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 241.54s CPU 243.26s WALL ( 13 calls) sum_band : 32.87s CPU 33.22s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 2.69s CPU 2.73s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 432 calls) cegterg : 235.86s CPU 237.43s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.30s CPU 3.29s WALL ( 208 calls) addusdens : 1.52s CPU 1.53s WALL ( 13 calls) Called by *egterg: h_psi : 136.62s CPU 138.13s WALL ( 977 calls) s_psi : 14.63s CPU 14.65s WALL ( 977 calls) g_psi : 0.14s CPU 0.16s WALL ( 753 calls) cdiaghg : 64.15s CPU 64.32s WALL ( 945 calls) cegterg:over : 9.54s CPU 9.59s WALL ( 753 calls) cegterg:upda : 6.87s CPU 6.82s WALL ( 753 calls) cegterg:last : 2.82s CPU 2.82s WALL ( 208 calls) cdiaghg:chol : 2.66s CPU 2.65s WALL ( 945 calls) cdiaghg:inve : 2.12s CPU 2.10s WALL ( 945 calls) cdiaghg:para : 4.48s CPU 4.64s WALL ( 1890 calls) Called by h_psi: h_psi:vloc : 113.33s CPU 114.80s WALL ( 977 calls) h_psi:vnl : 22.98s CPU 23.02s WALL ( 977 calls) add_vuspsi : 12.05s CPU 12.08s WALL ( 977 calls) General routines calbec : 15.13s CPU 15.17s WALL ( 1185 calls) fft : 0.33s CPU 0.34s WALL ( 397 calls) ffts : 0.07s CPU 0.06s WALL ( 104 calls) fftw : 131.29s CPU 133.27s WALL ( 479492 calls) interpolate : 0.15s CPU 0.15s WALL ( 104 calls) Parallel routines fft_scatter : 89.39s CPU 90.88s WALL ( 479993 calls) PWSCF : 4m56.97s CPU 5m 5.17s WALL This run was terminated on: 23:41:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=