Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 4:51:16 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 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 41 29 8 2597 1548 228 Max 42 30 9 2606 1586 237 Sum 3021 2143 601 187345 112681 16653 bravais-lattice index = 14 lattice parameter (alat) = 8.1699 a.u. unit-cell volume = 1937.8492 (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)= 8.169852 celldm(2)= 1.770407 celldm(3)= 2.007263 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 1.770407 0.000000 ) a(3) = ( 0.000000 0.000000 2.007263 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.564842 -0.000000 ) b(3) = ( 0.000000 0.000000 0.498191 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 In 13.00 114.81800 In( 1.00) Ir 17.00 192.21700 Ir( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 1.0036315 ) 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 ) ( 1.0036315 ) 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 ) ( 1.0036315 ) 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 ) ( 1.0036315 ) 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 0.1660636), wk = 0.0370370 k( 3) = ( 0.0000000 0.1882806 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1882806 0.1660636), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1660636), wk = 0.0740741 k( 7) = ( 0.1666667 0.1882806 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1882806 0.1660636), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1660636), wk = 0.0740741 k( 11) = ( 0.3333333 0.1882806 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1882806 0.1660636), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1660636), wk = 0.0370370 k( 15) = ( -0.5000000 0.1882806 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1882806 0.1660636), 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: 187345 G-vectors FFT dimensions: ( 48, 90, 96) Smooth grid: 112681 G-vectors FFT dimensions: ( 40, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 396, 190) NL pseudopotentials 1.23 Mb ( 198, 408) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2604) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.59 Mb ( 396, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.37 Mb ( 408, 2, 190) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 157.96105, renormalised to 158.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 66.8 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 = 7.99E-04, avg # of iterations = 1.8 total cpu time spent up to now is 53.6 secs total energy = -1711.83888063 Ry Harris-Foulkes estimate = -1712.86166332 Ry estimated scf accuracy < 1.23310620 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 5.5 total cpu time spent up to now is 84.1 secs total energy = -1709.60588813 Ry Harris-Foulkes estimate = -1715.26995262 Ry estimated scf accuracy < 26.79374277 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 4.0 total cpu time spent up to now is 109.9 secs total energy = -1712.58566509 Ry Harris-Foulkes estimate = -1712.69176937 Ry estimated scf accuracy < 0.38791138 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.0 total cpu time spent up to now is 131.8 secs total energy = -1712.61574414 Ry Harris-Foulkes estimate = -1712.64518707 Ry estimated scf accuracy < 0.11054616 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-05, avg # of iterations = 3.2 total cpu time spent up to now is 151.8 secs total energy = -1712.62418978 Ry Harris-Foulkes estimate = -1712.62980125 Ry estimated scf accuracy < 0.02172571 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.8 total cpu time spent up to now is 172.2 secs total energy = -1712.62662932 Ry Harris-Foulkes estimate = -1712.62678070 Ry estimated scf accuracy < 0.00031534 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.0 total cpu time spent up to now is 206.3 secs total energy = -1712.62674132 Ry Harris-Foulkes estimate = -1712.62676141 Ry estimated scf accuracy < 0.00007663 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 223.7 secs total energy = -1712.62674817 Ry Harris-Foulkes estimate = -1712.62674956 Ry estimated scf accuracy < 0.00000398 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.5 total cpu time spent up to now is 245.2 secs total energy = -1712.62674901 Ry Harris-Foulkes estimate = -1712.62674908 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-11, avg # of iterations = 3.1 total cpu time spent up to now is 268.8 secs total energy = -1712.62674905 Ry Harris-Foulkes estimate = -1712.62674906 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.1 total cpu time spent up to now is 288.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14023 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1305 -46.1305 -32.6898 -32.6898 -32.6881 -32.6881 -32.5938 -32.5938 -32.5931 -32.5931 -23.2998 -23.2998 -23.2981 -23.2981 -6.1543 -6.1543 -6.1383 -6.1383 -5.0590 -5.0590 -5.0224 -5.0224 -4.9904 -4.9904 -4.9901 -4.9901 -3.0459 -3.0459 -2.9726 -2.9726 -2.9571 -2.9571 -2.9374 -2.9374 -2.8876 -2.8876 -2.8160 -2.8160 -2.7931 -2.7931 -2.7776 -2.7776 -2.7316 -2.7316 -2.7122 -2.7122 -2.6742 -2.6742 -2.6636 -2.6636 -2.6633 -2.6633 -2.6411 -2.6411 -2.6323 -2.6323 -2.6131 -2.6131 -2.1880 -2.1880 -2.1539 -2.1539 -2.1101 -2.1101 -2.0969 -2.0969 -2.0629 -2.0629 -2.0314 -2.0314 -1.9578 -1.9578 -1.9382 -1.9382 -1.9338 -1.9338 -1.9235 -1.9235 -1.8851 -1.8851 -1.8669 -1.8669 -1.8305 -1.8305 -1.8291 -1.8291 -1.8220 -1.8220 -1.7871 -1.7871 -1.7540 -1.7540 -1.7475 -1.7475 -1.7207 -1.7207 -1.7152 -1.7152 -1.7132 -1.7132 -1.7034 -1.7034 -1.6967 -1.6967 -1.6685 -1.6685 2.5193 2.5193 4.4066 4.4066 4.7577 4.7577 6.1418 6.1418 6.3542 6.3542 7.3738 7.3738 7.5908 7.5908 8.1020 8.1020 8.7672 8.7672 9.0157 9.0157 9.0838 9.0838 9.3722 9.3722 9.5127 9.5127 9.6095 9.6095 9.8998 9.8998 9.9397 9.9397 10.3512 10.3512 10.5250 10.5250 11.2853 11.2853 11.4768 11.4768 11.8778 11.8778 13.0938 13.0938 13.6234 13.6234 13.7101 13.7101 14.0348 14.0348 14.2380 14.2380 14.2798 14.2798 14.2955 14.2955 14.6820 14.6820 14.7244 14.7244 14.9039 14.9039 14.9743 14.9743 15.0891 15.0891 15.5815 15.5815 15.6370 15.6370 15.7962 15.7962 15.9393 15.9393 16.1302 16.1302 16.1647 16.1647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1661 ( 14086 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1307 -46.1307 -32.6894 -32.6894 -32.6885 -32.6885 -32.5937 -32.5937 -32.5933 -32.5933 -23.2994 -23.2994 -23.2985 -23.2985 -6.1503 -6.1503 -6.1423 -6.1423 -5.0506 -5.0506 -5.0325 -5.0325 -4.9899 -4.9899 -4.9893 -4.9893 -3.0252 -3.0252 -2.9840 -2.9840 -2.9591 -2.9591 -2.9454 -2.9454 -2.8677 -2.8677 -2.8243 -2.8243 -2.8035 -2.8035 -2.7880 -2.7880 -2.7280 -2.7280 -2.7181 -2.7181 -2.6710 -2.6710 -2.6681 -2.6681 -2.6536 -2.6536 -2.6444 -2.6444 -2.6291 -2.6291 -2.6190 -2.6190 -2.1743 -2.1743 -2.1492 -2.1492 -2.1222 -2.1222 -2.1033 -2.1033 -2.0647 -2.0647 -2.0518 -2.0518 -1.9350 -1.9350 -1.9276 -1.9276 -1.9180 -1.9180 -1.9072 -1.9072 -1.8873 -1.8873 -1.8613 -1.8613 -1.8408 -1.8408 -1.8281 -1.8281 -1.8081 -1.8081 -1.7915 -1.7915 -1.7678 -1.7678 -1.7542 -1.7542 -1.7390 -1.7390 -1.7182 -1.7182 -1.7081 -1.7081 -1.7050 -1.7050 -1.6870 -1.6870 -1.6799 -1.6799 2.7589 2.7589 3.4626 3.4626 5.7489 5.7489 6.3898 6.3898 6.6702 6.6702 6.9230 6.9230 7.0985 7.0985 7.9179 7.9179 8.8310 8.8310 8.9203 8.9203 9.3028 9.3028 9.4076 9.4076 9.5270 9.5270 9.6144 9.6144 9.8306 9.8306 10.0274 10.0274 10.5601 10.5601 10.6762 10.6762 11.2706 11.2706 11.7224 11.7224 11.8683 11.8683 12.4194 12.4194 12.7154 12.7154 13.1753 13.1753 14.0641 14.0641 14.2479 14.2479 14.2887 14.2887 14.5245 14.5245 14.6537 14.6537 14.7795 14.7795 15.0741 15.0741 15.3613 15.3613 15.3913 15.3913 15.4324 15.4324 16.0330 16.0330 16.1630 16.1630 16.2675 16.2675 16.3442 16.3442 16.5682 16.5682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1883-0.0000 ( 14075 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1309 -46.1309 -46.1305 -46.1305 -32.6898 -32.6898 -32.6881 -32.6881 -32.5939 -32.5939 -32.5931 -32.5931 -23.2998 -23.2998 -23.2981 -23.2981 -6.1540 -6.1540 -6.1395 -6.1395 -5.0579 -5.0579 -5.0250 -5.0250 -4.9924 -4.9924 -4.9898 -4.9898 -3.0458 -3.0458 -2.9733 -2.9733 -2.9577 -2.9577 -2.9391 -2.9391 -2.8879 -2.8879 -2.8148 -2.8148 -2.7939 -2.7939 -2.7813 -2.7813 -2.7214 -2.7214 -2.7038 -2.7038 -2.6851 -2.6851 -2.6783 -2.6783 -2.6617 -2.6617 -2.6396 -2.6396 -2.6239 -2.6239 -2.6167 -2.6167 -2.1863 -2.1863 -2.1543 -2.1543 -2.1084 -2.1084 -2.0996 -2.0996 -2.0603 -2.0603 -2.0281 -2.0281 -1.9570 -1.9570 -1.9395 -1.9395 -1.9309 -1.9309 -1.9265 -1.9265 -1.8740 -1.8740 -1.8517 -1.8517 -1.8478 -1.8478 -1.8302 -1.8302 -1.8103 -1.8103 -1.7922 -1.7922 -1.7746 -1.7746 -1.7572 -1.7572 -1.7398 -1.7398 -1.7259 -1.7259 -1.7134 -1.7134 -1.6937 -1.6937 -1.6836 -1.6836 -1.6468 -1.6468 2.6758 2.6758 4.2226 4.2226 4.8299 4.8299 5.5212 5.5212 6.6015 6.6015 6.9226 6.9226 8.4277 8.4277 8.5523 8.5523 8.7888 8.7888 8.9096 8.9096 9.0938 9.0938 9.4817 9.4817 9.5279 9.5279 9.6677 9.6677 9.8204 9.8204 10.1402 10.1402 10.3337 10.3337 11.1881 11.1881 11.3886 11.3886 11.4406 11.4406 11.6468 11.6468 12.0044 12.0044 13.1406 13.1406 13.2104 13.2104 13.4653 13.4653 13.7236 13.7236 13.9001 13.9001 14.1290 14.1290 14.3018 14.3018 14.7974 14.7974 14.9384 14.9384 15.0655 15.0655 15.0809 15.0809 15.6386 15.6386 15.9760 15.9760 16.1716 16.1716 16.4157 16.4157 16.5488 16.5488 16.6230 16.6230 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 = 0.0000 0.1883 0.1661 ( 14085 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1306 -46.1306 -32.6894 -32.6894 -32.6885 -32.6885 -32.5937 -32.5937 -32.5933 -32.5933 -23.2994 -23.2994 -23.2985 -23.2985 -6.1504 -6.1504 -6.1432 -6.1432 -5.0505 -5.0505 -5.0342 -5.0342 -4.9912 -4.9912 -4.9893 -4.9893 -3.0252 -3.0252 -2.9842 -2.9842 -2.9600 -2.9600 -2.9468 -2.9468 -2.8675 -2.8675 -2.8232 -2.8232 -2.8038 -2.8038 -2.7898 -2.7898 -2.7167 -2.7167 -2.7073 -2.7073 -2.6845 -2.6845 -2.6819 -2.6819 -2.6546 -2.6546 -2.6421 -2.6421 -2.6257 -2.6257 -2.6206 -2.6206 -2.1728 -2.1728 -2.1489 -2.1489 -2.1201 -2.1201 -2.1043 -2.1043 -2.0635 -2.0635 -2.0505 -2.0505 -1.9348 -1.9348 -1.9290 -1.9290 -1.9214 -1.9214 -1.9069 -1.9069 -1.8741 -1.8741 -1.8607 -1.8607 -1.8357 -1.8357 -1.8298 -1.8298 -1.8131 -1.8131 -1.7925 -1.7925 -1.7708 -1.7708 -1.7620 -1.7620 -1.7351 -1.7351 -1.7267 -1.7267 -1.7232 -1.7232 -1.7000 -1.7000 -1.6827 -1.6827 -1.6647 -1.6647 2.9053 2.9053 3.5632 3.5632 5.0570 5.0570 5.7584 5.7584 6.5461 6.5461 7.5412 7.5412 8.0890 8.0890 8.2731 8.2731 8.8368 8.8368 8.9189 8.9189 9.2499 9.2499 9.4436 9.4436 9.5536 9.5536 9.6927 9.6927 9.7778 9.7778 10.0618 10.0618 10.4220 10.4220 10.9460 10.9460 11.3048 11.3048 11.4702 11.4702 11.6878 11.6878 12.0694 12.0694 12.3631 12.3631 12.5827 12.5827 13.3278 13.3278 14.1881 14.1881 14.3593 14.3593 14.4024 14.4024 14.5799 14.5799 14.6805 14.6805 14.7589 14.7589 15.2070 15.2070 15.7052 15.7052 15.8630 15.8630 16.0986 16.0986 16.2434 16.2434 16.5023 16.5023 16.5403 16.5403 16.7336 16.7336 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14053 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1306 -46.1306 -32.6899 -32.6899 -32.6882 -32.6882 -32.5940 -32.5940 -32.5933 -32.5933 -23.2987 -23.2987 -23.2970 -23.2970 -6.1602 -6.1602 -6.1450 -6.1450 -5.0615 -5.0615 -5.0259 -5.0259 -5.0059 -5.0059 -5.0044 -5.0044 -3.0243 -3.0243 -2.9716 -2.9716 -2.9594 -2.9594 -2.9416 -2.9416 -2.8686 -2.8686 -2.8082 -2.8082 -2.8006 -2.8006 -2.7842 -2.7842 -2.7237 -2.7237 -2.7082 -2.7082 -2.6752 -2.6752 -2.6662 -2.6662 -2.6508 -2.6508 -2.6348 -2.6348 -2.6301 -2.6301 -2.6224 -2.6224 -2.1733 -2.1733 -2.1488 -2.1488 -2.1149 -2.1149 -2.1007 -2.1007 -2.0824 -2.0824 -2.0504 -2.0504 -1.9375 -1.9375 -1.9337 -1.9337 -1.9270 -1.9270 -1.9024 -1.9024 -1.8933 -1.8933 -1.8572 -1.8572 -1.8449 -1.8449 -1.8365 -1.8365 -1.8123 -1.8123 -1.7913 -1.7913 -1.7647 -1.7647 -1.7409 -1.7409 -1.7401 -1.7401 -1.7285 -1.7285 -1.7093 -1.7093 -1.7061 -1.7061 -1.6877 -1.6877 -1.6795 -1.6795 2.7839 2.7839 4.7096 4.7096 4.9506 4.9506 6.3156 6.3156 6.4268 6.4268 7.3687 7.3687 7.6783 7.6783 8.0092 8.0092 8.6267 8.6267 8.7437 8.7437 9.0500 9.0500 9.0867 9.0867 9.3666 9.3666 9.5462 9.5462 9.8589 9.8589 10.0348 10.0348 10.4467 10.4467 10.6461 10.6461 11.0210 11.0210 11.3005 11.3005 11.9903 11.9903 12.1095 12.1095 12.6023 12.6023 13.0769 13.0769 13.4178 13.4178 13.4730 13.4730 14.0767 14.0767 14.1133 14.1133 14.3484 14.3484 14.7815 14.7815 14.9960 14.9960 15.2354 15.2354 15.4035 15.4035 15.4846 15.4846 15.9509 15.9509 16.0344 16.0344 16.1812 16.1812 16.4163 16.4163 16.6540 16.6540 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 0.9517 0.9517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1661 ( 14090 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1307 -46.1307 -32.6895 -32.6895 -32.6886 -32.6886 -32.5939 -32.5939 -32.5935 -32.5935 -23.2983 -23.2983 -23.2974 -23.2974 -6.1564 -6.1564 -6.1488 -6.1488 -5.0533 -5.0533 -5.0358 -5.0358 -5.0050 -5.0050 -5.0039 -5.0039 -3.0132 -3.0132 -2.9844 -2.9844 -2.9563 -2.9563 -2.9445 -2.9445 -2.8556 -2.8556 -2.8255 -2.8255 -2.7989 -2.7989 -2.7837 -2.7837 -2.7209 -2.7209 -2.7120 -2.7120 -2.6743 -2.6743 -2.6665 -2.6665 -2.6496 -2.6496 -2.6363 -2.6363 -2.6288 -2.6288 -2.6228 -2.6228 -2.1624 -2.1624 -2.1429 -2.1429 -2.1299 -2.1299 -2.1028 -2.1028 -2.0748 -2.0748 -2.0568 -2.0568 -1.9403 -1.9403 -1.9308 -1.9308 -1.9172 -1.9172 -1.8959 -1.8959 -1.8903 -1.8903 -1.8680 -1.8680 -1.8432 -1.8432 -1.8258 -1.8258 -1.8146 -1.8146 -1.7909 -1.7909 -1.7705 -1.7705 -1.7526 -1.7526 -1.7440 -1.7440 -1.7318 -1.7318 -1.7093 -1.7093 -1.7063 -1.7063 -1.6811 -1.6811 -1.6798 -1.6798 3.0234 3.0234 3.7265 3.7265 5.9579 5.9579 6.4727 6.4727 6.8084 6.8084 7.0780 7.0780 7.1663 7.1663 7.8822 7.8822 8.5734 8.5734 8.7815 8.7815 9.0426 9.0426 9.2225 9.2225 9.4090 9.4090 9.5761 9.5761 9.9333 9.9333 10.0935 10.0935 10.3966 10.3966 10.6099 10.6099 11.0762 11.0762 11.1920 11.1920 11.7139 11.7139 11.8629 11.8629 12.7831 12.7831 13.0321 13.0321 13.5676 13.5676 13.6657 13.6657 14.0045 14.0045 14.0492 14.0492 14.2324 14.2324 14.7660 14.7660 14.8568 14.8568 15.2298 15.2298 15.6726 15.6726 15.8101 15.8101 15.8410 15.8410 15.8635 15.8635 16.3968 16.3968 16.5651 16.5651 16.6278 16.6278 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 0.1883-0.0000 ( 14080 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1309 -46.1309 -46.1306 -46.1306 -32.6899 -32.6899 -32.6882 -32.6882 -32.5941 -32.5941 -32.5933 -32.5933 -23.2987 -23.2987 -23.2970 -23.2970 -6.1599 -6.1599 -6.1461 -6.1461 -5.0604 -5.0604 -5.0270 -5.0270 -5.0080 -5.0080 -5.0048 -5.0048 -3.0241 -3.0241 -2.9720 -2.9720 -2.9596 -2.9596 -2.9429 -2.9429 -2.8681 -2.8681 -2.8057 -2.8057 -2.8013 -2.8013 -2.7863 -2.7863 -2.7143 -2.7143 -2.7024 -2.7024 -2.6855 -2.6855 -2.6748 -2.6748 -2.6518 -2.6518 -2.6350 -2.6350 -2.6274 -2.6274 -2.6217 -2.6217 -2.1725 -2.1725 -2.1485 -2.1485 -2.1164 -2.1164 -2.1012 -2.1012 -2.0808 -2.0808 -2.0478 -2.0478 -1.9398 -1.9398 -1.9341 -1.9341 -1.9273 -1.9273 -1.9027 -1.9027 -1.8807 -1.8807 -1.8544 -1.8544 -1.8464 -1.8464 -1.8363 -1.8363 -1.8098 -1.8098 -1.7960 -1.7960 -1.7775 -1.7775 -1.7618 -1.7618 -1.7438 -1.7438 -1.7281 -1.7281 -1.7260 -1.7260 -1.6920 -1.6920 -1.6853 -1.6853 -1.6526 -1.6526 2.9327 2.9327 4.5031 4.5031 5.0364 5.0364 5.7404 5.7404 6.6735 6.6735 7.0431 7.0431 8.1262 8.1262 8.2982 8.2982 8.6165 8.6165 8.9342 8.9342 9.0286 9.0286 9.3493 9.3493 9.4766 9.4766 9.6711 9.6711 9.8511 9.8511 9.9725 9.9725 10.4315 10.4315 10.8354 10.8354 11.1848 11.1848 11.3464 11.3464 11.6864 11.6864 11.9125 11.9125 12.2897 12.2897 12.6121 12.6121 13.1508 13.1508 13.3014 13.3014 13.4750 13.4750 13.8520 13.8520 14.3378 14.3378 14.6760 14.6760 14.7509 14.7509 15.1379 15.1379 15.5451 15.5451 15.9137 15.9137 16.2911 16.2912 16.4089 16.4089 16.5147 16.5147 16.6532 16.6532 16.7451 16.7451 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 0.1883 0.1661 ( 14067 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1308 -46.1308 -46.1307 -46.1307 -32.6895 -32.6895 -32.6886 -32.6886 -32.5939 -32.5939 -32.5935 -32.5935 -23.2983 -23.2983 -23.2974 -23.2974 -6.1564 -6.1564 -6.1495 -6.1495 -5.0531 -5.0531 -5.0368 -5.0368 -5.0063 -5.0063 -5.0042 -5.0042 -3.0130 -3.0130 -2.9844 -2.9844 -2.9569 -2.9569 -2.9456 -2.9456 -2.8548 -2.8548 -2.8248 -2.8248 -2.7977 -2.7977 -2.7843 -2.7843 -2.7109 -2.7109 -2.7036 -2.7036 -2.6847 -2.6847 -2.6794 -2.6794 -2.6483 -2.6483 -2.6377 -2.6377 -2.6279 -2.6279 -2.6227 -2.6227 -2.1616 -2.1616 -2.1427 -2.1427 -2.1292 -2.1292 -2.1030 -2.1030 -2.0744 -2.0744 -2.0564 -2.0564 -1.9414 -1.9414 -1.9331 -1.9331 -1.9173 -1.9173 -1.8992 -1.8992 -1.8790 -1.8790 -1.8688 -1.8688 -1.8395 -1.8395 -1.8303 -1.8303 -1.8107 -1.8107 -1.7948 -1.7948 -1.7729 -1.7729 -1.7596 -1.7596 -1.7416 -1.7416 -1.7321 -1.7321 -1.7259 -1.7259 -1.6987 -1.6987 -1.6820 -1.6820 -1.6640 -1.6640 3.1630 3.1630 3.8243 3.8243 5.2681 5.2681 5.9273 5.9273 6.7428 6.7428 7.5522 7.5522 8.0541 8.0541 8.1368 8.1368 8.6724 8.6724 8.8546 8.8546 9.0741 9.0741 9.2220 9.2220 9.4201 9.4201 9.6245 9.6245 9.8676 9.8676 10.0481 10.0481 10.3668 10.3668 10.5716 10.5716 11.0525 11.0525 11.2395 11.2395 11.5020 11.5020 11.8604 11.8604 12.1555 12.1555 12.4399 12.4399 13.4075 13.4075 13.4745 13.4745 13.8657 13.8657 14.0758 14.0758 14.6031 14.6031 14.7177 14.7177 14.7854 14.7854 15.2895 15.2895 15.5377 15.5377 15.7193 15.7193 15.8874 15.8874 16.1363 16.1363 16.4750 16.4750 16.6101 16.6101 16.7702 16.7702 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 0.4012 0.4012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14132 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1310 -46.1310 -46.1307 -46.1307 -32.6902 -32.6902 -32.6884 -32.6884 -32.5945 -32.5945 -32.5937 -32.5937 -23.2964 -23.2964 -23.2947 -23.2947 -6.1728 -6.1728 -6.1594 -6.1594 -5.0779 -5.0779 -5.0588 -5.0588 -5.0235 -5.0235 -5.0055 -5.0055 -2.9817 -2.9817 -2.9757 -2.9757 -2.9650 -2.9650 -2.9412 -2.9412 -2.8274 -2.8274 -2.8161 -2.8161 -2.7948 -2.7948 -2.7874 -2.7874 -2.7084 -2.7084 -2.6995 -2.6995 -2.6797 -2.6797 -2.6655 -2.6655 -2.6411 -2.6411 -2.6339 -2.6339 -2.6262 -2.6262 -2.6227 -2.6227 -2.1497 -2.1497 -2.1396 -2.1396 -2.1266 -2.1266 -2.1029 -2.1029 -2.0922 -2.0922 -2.0645 -2.0645 -1.9449 -1.9449 -1.9357 -1.9357 -1.9198 -1.9198 -1.9060 -1.9060 -1.8870 -1.8870 -1.8653 -1.8653 -1.8504 -1.8504 -1.8349 -1.8349 -1.8010 -1.8010 -1.7929 -1.7929 -1.7909 -1.7909 -1.7716 -1.7716 -1.7564 -1.7564 -1.7230 -1.7230 -1.7200 -1.7200 -1.6972 -1.6972 -1.6840 -1.6840 -1.6651 -1.6651 3.5593 3.5593 5.4665 5.4665 5.5818 5.5818 6.2841 6.2841 6.7328 6.7328 6.8109 6.8109 7.1670 7.1670 7.8258 7.8258 8.4234 8.4234 8.6233 8.6233 8.9873 8.9873 9.1313 9.1313 9.3125 9.3125 9.5827 9.5827 9.8983 9.8983 10.0431 10.0431 10.1473 10.1473 10.3953 10.3953 10.5541 10.5541 11.0515 11.0515 11.2462 11.2462 11.4354 11.4354 11.8857 11.8857 11.9053 11.9053 12.8575 12.8575 13.5168 13.5168 13.6382 13.6382 13.9626 13.9626 14.2627 14.2627 14.4437 14.4437 14.8799 14.8799 15.3434 15.3434 15.5945 15.5945 15.9137 15.9137 16.0367 16.0367 16.0741 16.0741 16.3196 16.3196 16.5133 16.5133 16.7182 16.7183 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 0.1661 ( 14093 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1309 -46.1309 -46.1307 -46.1307 -32.6897 -32.6897 -32.6888 -32.6888 -32.5943 -32.5943 -32.5939 -32.5939 -23.2960 -23.2960 -23.2951 -23.2951 -6.1694 -6.1694 -6.1627 -6.1627 -5.0725 -5.0725 -5.0629 -5.0629 -5.0197 -5.0197 -5.0107 -5.0107 -2.9887 -2.9887 -2.9767 -2.9767 -2.9551 -2.9551 -2.9435 -2.9435 -2.8286 -2.8286 -2.8232 -2.8232 -2.7876 -2.7876 -2.7832 -2.7832 -2.7079 -2.7079 -2.7025 -2.7025 -2.6767 -2.6767 -2.6676 -2.6676 -2.6409 -2.6409 -2.6338 -2.6338 -2.6248 -2.6248 -2.6229 -2.6229 -2.1484 -2.1484 -2.1352 -2.1352 -2.1287 -2.1287 -2.1014 -2.1014 -2.0849 -2.0849 -2.0725 -2.0725 -1.9506 -1.9506 -1.9352 -1.9352 -1.9187 -1.9187 -1.9068 -1.9068 -1.8893 -1.8893 -1.8781 -1.8781 -1.8442 -1.8442 -1.8281 -1.8281 -1.8078 -1.8078 -1.7906 -1.7906 -1.7768 -1.7768 -1.7705 -1.7705 -1.7530 -1.7530 -1.7409 -1.7409 -1.7129 -1.7129 -1.7042 -1.7042 -1.6768 -1.6768 -1.6676 -1.6676 3.7940 3.7940 4.4776 4.4776 6.4256 6.4256 6.5004 6.5004 6.8162 6.8162 6.8517 6.8517 7.1594 7.1594 7.5602 7.5602 8.2558 8.2558 8.6401 8.6401 8.8505 8.8505 9.1972 9.1972 9.4041 9.4041 9.5536 9.5536 9.9268 9.9268 10.1315 10.1315 10.2838 10.2838 10.4134 10.4134 10.4863 10.4863 10.8614 10.8614 11.4283 11.4283 11.4863 11.4863 11.6748 11.6748 11.9364 11.9364 13.0464 13.0464 13.2279 13.2279 13.5794 13.5794 13.7774 13.7774 13.8192 13.8192 14.4608 14.4608 14.7980 14.7980 15.1827 15.1827 15.5677 15.5677 15.7155 15.7155 15.8384 15.8384 16.0810 16.0810 16.4160 16.4160 16.7093 16.7093 17.1145 17.1145 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 0.1883-0.0000 ( 14091 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1309 -46.1309 -46.1307 -46.1307 -32.6901 -32.6901 -32.6884 -32.6884 -32.5944 -32.5944 -32.5937 -32.5937 -23.2964 -23.2964 -23.2947 -23.2947 -6.1724 -6.1724 -6.1603 -6.1603 -5.0773 -5.0773 -5.0594 -5.0594 -5.0221 -5.0221 -5.0082 -5.0082 -2.9809 -2.9809 -2.9757 -2.9757 -2.9652 -2.9652 -2.9415 -2.9415 -2.8258 -2.8258 -2.8177 -2.8177 -2.7956 -2.7956 -2.7852 -2.7852 -2.7096 -2.7096 -2.6958 -2.6958 -2.6811 -2.6811 -2.6683 -2.6683 -2.6397 -2.6397 -2.6332 -2.6332 -2.6271 -2.6271 -2.6221 -2.6221 -2.1520 -2.1520 -2.1403 -2.1403 -2.1263 -2.1263 -2.1020 -2.1020 -2.0952 -2.0952 -2.0639 -2.0639 -1.9418 -1.9418 -1.9392 -1.9392 -1.9168 -1.9168 -1.8972 -1.8972 -1.8859 -1.8859 -1.8750 -1.8750 -1.8453 -1.8453 -1.8384 -1.8384 -1.8139 -1.8139 -1.8023 -1.8023 -1.7859 -1.7859 -1.7743 -1.7743 -1.7523 -1.7523 -1.7374 -1.7374 -1.7202 -1.7202 -1.6896 -1.6896 -1.6714 -1.6714 -1.6577 -1.6577 3.6867 3.6867 5.2656 5.2656 5.6190 5.6190 6.3031 6.3031 6.4789 6.4789 6.8229 6.8229 7.3968 7.3968 7.6652 7.6652 8.2640 8.2640 8.7242 8.7242 9.0182 9.0182 9.3676 9.3676 9.5359 9.5359 9.7630 9.7630 9.9542 9.9542 10.0610 10.0610 10.1820 10.1820 10.4580 10.4580 10.6327 10.6327 10.7706 10.7706 11.2541 11.2541 11.3127 11.3127 11.8371 11.8371 12.1005 12.1005 12.9874 12.9874 13.1586 13.1586 13.4797 13.4797 13.6421 13.6421 14.3009 14.3009 14.4436 14.4436 14.8063 14.8063 15.1233 15.1233 15.2069 15.2069 15.4236 15.4236 15.8222 15.8222 15.9615 15.9615 16.0864 16.0864 16.5351 16.5351 16.6574 16.6574 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 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1883 0.1661 ( 14069 PWs) bands (ev): 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7.3646 7.3646 7.9486 7.9486 8.5293 8.5293 8.6404 8.6404 8.8300 8.8300 9.2044 9.2044 9.4680 9.4680 9.5716 9.5716 9.8857 9.8857 10.0017 10.0017 10.1878 10.1878 10.4872 10.4872 10.7043 10.7043 10.9524 10.9524 11.1273 11.1273 11.4847 11.4847 11.6181 11.6181 11.8140 11.8140 13.0209 13.0209 13.4065 13.4065 13.5792 13.5792 13.6962 13.6962 13.9582 13.9582 14.1343 14.1343 14.6527 14.6527 14.9420 14.9420 15.2333 15.2333 15.5758 15.5758 15.8488 15.8488 16.0089 16.0089 16.3309 16.3309 16.6683 16.6683 16.9434 16.9434 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 0.0000 0.0000 ( 14124 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1310 -46.1310 -46.1307 -46.1307 -32.6903 -32.6903 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9.4191 9.6560 9.6560 9.9996 9.9996 10.0579 10.0579 10.0979 10.0979 10.1630 10.1630 10.5454 10.5454 10.6837 10.6837 11.0264 11.0264 11.0787 11.0787 11.0923 11.0923 11.4612 11.4612 13.1847 13.1847 13.7305 13.7305 13.7780 13.7780 13.8279 13.8279 14.2224 14.2224 14.3793 14.3793 14.6812 14.6812 15.3616 15.3616 15.5120 15.5120 15.5980 15.5980 15.6505 15.6505 16.2110 16.2110 16.2557 16.2557 16.3509 16.3509 16.6144 16.6144 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 0.0000 0.1661 ( 14110 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1310 -46.1310 -46.1308 -46.1308 -32.6898 -32.6898 -32.6890 -32.6890 -32.5945 -32.5945 -32.5941 -32.5941 -23.2948 -23.2948 -23.2940 -23.2940 -6.1764 -6.1764 -6.1702 -6.1702 -5.0875 -5.0875 -5.0806 -5.0806 -5.0208 -5.0208 -5.0090 -5.0090 -2.9765 -2.9765 -2.9685 -2.9685 -2.9548 -2.9548 -2.9453 -2.9453 -2.8180 -2.8180 -2.8098 -2.8098 -2.7946 -2.7946 -2.7787 -2.7787 -2.7022 -2.7022 -2.7001 -2.7001 -2.6764 -2.6764 -2.6673 -2.6673 -2.6444 -2.6444 -2.6327 -2.6327 -2.6225 -2.6225 -2.6180 -2.6180 -2.1487 -2.1487 -2.1319 -2.1319 -2.1167 -2.1167 -2.1073 -2.1073 -2.0902 -2.0902 -2.0718 -2.0718 -1.9662 -1.9662 -1.9357 -1.9357 -1.9310 -1.9310 -1.9038 -1.9038 -1.8940 -1.8940 -1.8760 -1.8760 -1.8415 -1.8415 -1.8250 -1.8250 -1.8091 -1.8091 -1.7905 -1.7905 -1.7822 -1.7822 -1.7800 -1.7800 -1.7605 -1.7605 -1.7404 -1.7404 -1.7119 -1.7119 -1.7023 -1.7023 -1.6745 -1.6745 -1.6613 -1.6613 4.8502 4.8502 5.2019 5.2019 5.3880 5.3880 5.9250 5.9250 6.8121 6.8121 6.8603 6.8603 7.3111 7.3111 7.7202 7.7202 8.3013 8.3013 8.6447 8.6447 9.0753 9.0753 9.3077 9.3077 9.3439 9.3439 9.7143 9.7143 9.8352 9.8352 9.9755 9.9755 10.1505 10.1505 10.1655 10.1655 10.4361 10.4361 10.6688 10.6688 11.0148 11.0148 11.1383 11.1383 11.2209 11.2209 11.4402 11.4402 12.9865 12.9865 13.1302 13.1302 13.3525 13.3525 13.4307 13.4307 14.3000 14.3000 14.3622 14.3622 14.6157 14.6157 15.1199 15.1199 15.4032 15.4032 15.7070 15.7070 15.8924 15.8924 15.9794 15.9794 16.9201 16.9201 16.9433 16.9433 17.4097 17.4097 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 0.1883 0.0000 ( 14088 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1310 -46.1310 -46.1307 -46.1307 -32.6903 -32.6903 -32.6885 -32.6885 -32.5946 -32.5946 -32.5939 -32.5939 -23.2952 -23.2952 -23.2936 -23.2936 -6.1791 -6.1791 -6.1679 -6.1679 -5.0910 -5.0910 -5.0783 -5.0783 -5.0243 -5.0243 -5.0050 -5.0050 -2.9831 -2.9831 -2.9723 -2.9723 -2.9518 -2.9518 -2.9384 -2.9384 -2.8250 -2.8250 -2.8045 -2.8045 -2.8015 -2.8015 -2.7707 -2.7707 -2.7130 -2.7130 -2.6907 -2.6907 -2.6771 -2.6771 -2.6632 -2.6632 -2.6444 -2.6444 -2.6333 -2.6333 -2.6214 -2.6214 -2.6164 -2.6164 -2.1601 -2.1601 -2.1338 -2.1338 -2.1156 -2.1156 -2.0994 -2.0994 -2.0960 -2.0960 -2.0554 -2.0554 -1.9838 -1.9838 -1.9526 -1.9526 -1.9114 -1.9114 -1.9050 -1.9050 -1.8881 -1.8881 -1.8693 -1.8693 -1.8490 -1.8490 -1.8371 -1.8371 -1.8175 -1.8175 -1.8034 -1.8034 -1.7961 -1.7961 -1.7736 -1.7736 -1.7460 -1.7460 -1.7390 -1.7390 -1.7140 -1.7140 -1.6890 -1.6890 -1.6651 -1.6651 -1.6567 -1.6567 4.7489 4.7489 5.0634 5.0634 5.9470 5.9470 6.2375 6.2375 6.7661 6.7661 6.9507 6.9507 7.1151 7.1151 7.3266 7.3266 7.4961 7.4961 8.3788 8.3788 9.1836 9.1836 9.4111 9.4111 9.4645 9.4645 9.8682 9.8682 9.9897 9.9897 10.1708 10.1708 10.2931 10.2931 10.3650 10.3650 10.4899 10.4899 10.6435 10.6435 10.9424 10.9424 10.9604 10.9604 11.2331 11.2331 12.0072 12.0072 13.0141 13.0141 13.4028 13.4028 13.5634 13.5634 13.5827 13.5827 14.1069 14.1069 14.4573 14.4573 14.6215 14.6215 14.9553 14.9553 15.2069 15.2069 15.4521 15.4521 15.5379 15.5379 15.8391 15.8391 16.1410 16.1410 16.1855 16.1855 16.2517 16.2517 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 0.1883 0.1661 ( 14084 PWs) bands (ev): -79.2575 -79.2575 -79.2575 -79.2575 -46.1309 -46.1309 -46.1307 -46.1307 -32.6898 -32.6898 -32.6890 -32.6890 -32.5944 -32.5944 -32.5940 -32.5940 -23.2948 -23.2948 -23.2940 -23.2940 -6.1763 -6.1763 -6.1707 -6.1707 -5.0875 -5.0875 -5.0811 -5.0811 -5.0199 -5.0199 -5.0102 -5.0102 -2.9762 -2.9762 -2.9680 -2.9680 -2.9548 -2.9548 -2.9454 -2.9454 -2.8195 -2.8195 -2.8082 -2.8082 -2.7957 -2.7957 -2.7793 -2.7793 -2.7083 -2.7083 -2.6977 -2.6977 -2.6740 -2.6740 -2.6669 -2.6669 -2.6397 -2.6397 -2.6315 -2.6315 -2.6238 -2.6238 -2.6185 -2.6185 -2.1509 -2.1509 -2.1326 -2.1326 -2.1190 -2.1190 -2.1078 -2.1078 -2.0934 -2.0934 -2.0732 -2.0732 -1.9645 -1.9645 -1.9367 -1.9367 -1.9271 -1.9271 -1.9069 -1.9069 -1.8914 -1.8914 -1.8796 -1.8796 -1.8434 -1.8434 -1.8254 -1.8254 -1.8228 -1.8228 -1.8045 -1.8045 -1.7722 -1.7722 -1.7667 -1.7667 -1.7462 -1.7462 -1.7415 -1.7415 -1.7200 -1.7200 -1.6965 -1.6965 -1.6746 -1.6746 -1.6605 -1.6605 4.9500 4.9500 5.3051 5.3051 5.5167 5.5167 5.9919 5.9919 6.1999 6.1999 6.5751 6.5751 7.6828 7.6828 7.9124 7.9124 8.1682 8.1682 8.6280 8.6280 9.0521 9.0521 9.2619 9.2619 9.4309 9.4309 9.5810 9.5810 9.8219 9.8219 9.9997 9.9997 10.1773 10.1773 10.3725 10.3725 10.5234 10.5234 10.8083 10.8083 10.9849 10.9849 11.1596 11.1596 11.4206 11.4206 11.5016 11.5016 12.9024 12.9024 13.2285 13.2285 13.3076 13.3076 13.6366 13.6366 13.8340 13.8340 14.0925 14.0925 14.3015 14.3015 15.1135 15.1135 15.1344 15.1344 15.6324 15.6324 15.8385 15.8385 15.8999 15.8999 16.2568 16.2568 16.8538 16.8538 17.3780 17.3780 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 12.1500 ev ! total energy = -1712.62674906 Ry Harris-Foulkes estimate = -1712.62674906 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -608.45615572 Ry hartree contribution = 418.39109594 Ry xc contribution = -483.24333797 Ry ewald contribution = -1039.31811698 Ry smearing contrib. (-TS) = -0.00023431 Ry convergence has been achieved in 11 iterations Writing output data file SrIn4Ir.save init_run : 7.46s CPU 7.63s WALL ( 1 calls) electrons : 274.89s CPU 276.87s WALL ( 1 calls) Called by init_run: wfcinit : 6.86s CPU 6.93s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 240.85s CPU 242.52s WALL ( 12 calls) sum_band : 31.64s CPU 31.90s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 2.26s CPU 2.32s WALL ( 12 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 400 calls) cegterg : 235.93s CPU 237.54s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.03s WALL ( 192 calls) addusdens : 1.34s CPU 1.34s WALL ( 12 calls) Called by *egterg: h_psi : 139.85s CPU 141.23s WALL ( 907 calls) s_psi : 13.62s CPU 13.59s WALL ( 907 calls) g_psi : 0.13s CPU 0.14s WALL ( 699 calls) cdiaghg : 65.41s CPU 65.59s WALL ( 875 calls) cegterg:over : 9.10s CPU 9.08s WALL ( 699 calls) cegterg:upda : 6.28s CPU 6.26s WALL ( 699 calls) cegterg:last : 2.52s CPU 2.56s WALL ( 192 calls) cdiaghg:chol : 2.64s CPU 2.68s WALL ( 875 calls) cdiaghg:inve : 2.23s CPU 2.20s WALL ( 875 calls) cdiaghg:para : 4.88s CPU 4.92s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 118.54s CPU 119.90s WALL ( 907 calls) h_psi:vnl : 21.06s CPU 21.06s WALL ( 907 calls) add_vuspsi : 10.88s CPU 10.85s WALL ( 907 calls) General routines calbec : 14.06s CPU 14.06s WALL ( 1099 calls) fft : 0.38s CPU 0.39s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 136.51s CPU 138.26s WALL ( 449252 calls) interpolate : 0.16s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 96.77s CPU 98.23s WALL ( 449714 calls) PWSCF : 4m56.00s CPU 5m 0.83s WALL This run was terminated on: 4:56:17 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=