Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:31:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 58 16 1787 1787 265 Max 59 59 17 1792 1792 269 Sum 2107 2107 595 64431 64431 9577 bravais-lattice index = 14 lattice parameter (alat) = 8.6374 a.u. unit-cell volume = 455.6596 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.637443 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 470, 56) NL pseudopotentials 0.42 Mb ( 235, 116) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 470, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.20 Mb ( 116, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 45.98938, renormalised to 46.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -520.42254142 Ry Harris-Foulkes estimate = -520.62564001 Ry estimated scf accuracy < 0.24661625 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 3.3 total cpu time spent up to now is 30.1 secs total energy = -520.32506995 Ry Harris-Foulkes estimate = -520.79987389 Ry estimated scf accuracy < 1.43142476 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 2.4 total cpu time spent up to now is 38.3 secs total energy = -520.55905934 Ry Harris-Foulkes estimate = -520.56424107 Ry estimated scf accuracy < 0.01353576 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.1 total cpu time spent up to now is 46.3 secs total energy = -520.56145343 Ry Harris-Foulkes estimate = -520.56176009 Ry estimated scf accuracy < 0.00058954 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.7 total cpu time spent up to now is 55.1 secs total energy = -520.56159554 Ry Harris-Foulkes estimate = -520.56160044 Ry estimated scf accuracy < 0.00001901 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 62.4 secs total energy = -520.56159848 Ry Harris-Foulkes estimate = -520.56159853 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.2 total cpu time spent up to now is 72.2 secs total energy = -520.56159857 Ry Harris-Foulkes estimate = -520.56159858 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 79.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -77.0557 -77.0557 -43.9377 -43.9377 -32.4567 -32.4567 -30.4512 -30.4512 -30.4512 -30.4512 -0.8996 -0.8996 -0.8996 -0.8996 -0.8220 -0.8220 -0.8220 -0.8220 -0.1575 -0.1575 -0.0363 -0.0363 -0.0363 -0.0363 0.1892 0.1892 0.2673 0.2673 0.2673 0.2673 4.1774 4.1774 10.4736 10.4736 10.4736 10.4736 10.7628 10.7628 12.3914 12.3914 12.3914 12.3914 14.6349 14.6349 17.1175 17.1175 17.3553 17.3553 17.3553 17.3553 17.8500 17.8500 18.6223 18.6223 18.6223 18.6223 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 0.0000 0.0000 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 0.1750 ( 8009 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4514 -30.4514 -30.4512 -30.4512 -0.8857 -0.8857 -0.8817 -0.8817 -0.8220 -0.8220 -0.8158 -0.8158 -0.1427 -0.1427 -0.0325 -0.0325 -0.0316 -0.0316 0.1774 0.1774 0.2371 0.2371 0.2412 0.2412 4.4168 4.4168 10.0555 10.0555 10.5420 10.5420 10.8108 10.8108 12.2057 12.2057 12.3407 12.3407 14.9247 14.9247 15.8575 15.8575 16.9848 16.9848 17.1472 17.1472 17.6041 17.6041 18.0005 18.0005 18.1888 18.1888 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 0.0000 0.0000 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 0.3499 ( 8039 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4519 -30.4519 -30.4513 -30.4513 -0.8527 -0.8527 -0.8410 -0.8410 -0.8167 -0.8167 -0.8022 -0.8022 -0.0961 -0.0961 -0.0226 -0.0226 -0.0139 -0.0139 0.1370 0.1370 0.1606 0.1606 0.1747 0.1747 5.1080 5.1080 9.0408 9.0408 10.6471 10.6471 11.0809 11.0809 11.9132 11.9132 12.3609 12.3609 13.3787 13.3787 15.8959 15.8959 16.2567 16.2567 16.4088 16.4088 17.7714 17.7714 17.8298 17.8298 17.9034 17.9034 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 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 0.5249 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4523 -30.4523 -30.4513 -30.4513 -0.8233 -0.8233 -0.8227 -0.8227 -0.7926 -0.7926 -0.7919 -0.7919 -0.0258 -0.0258 0.0049 0.0049 0.0236 0.0236 0.0643 0.0643 0.0791 0.0791 0.0969 0.0969 6.0864 6.0864 7.9092 7.9092 10.6650 10.6650 11.1916 11.1916 11.6859 11.6859 12.5319 12.5319 12.5698 12.5698 14.9985 14.9985 15.6521 15.6521 16.7470 16.7470 17.7314 17.7314 17.7323 17.7323 18.0307 18.0307 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 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 0.1650-0.0583 ( 8009 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4514 -30.4514 -30.4512 -30.4512 -0.8857 -0.8857 -0.8817 -0.8817 -0.8220 -0.8220 -0.8158 -0.8158 -0.1427 -0.1427 -0.0325 -0.0325 -0.0316 -0.0316 0.1774 0.1774 0.2371 0.2371 0.2412 0.2412 4.4168 4.4168 10.0555 10.0555 10.5420 10.5420 10.8108 10.8108 12.2057 12.2057 12.3407 12.3407 14.9247 14.9247 15.8575 15.8575 16.9848 16.9848 17.1472 17.1472 17.6041 17.6041 18.0005 18.0005 18.1888 18.1888 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 0.0000 0.0000 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 0.1650 0.1166 ( 8020 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4514 -30.4514 -30.4513 -30.4513 -0.8947 -0.8947 -0.8662 -0.8662 -0.8220 -0.8220 -0.8157 -0.8157 -0.1392 -0.1392 -0.0355 -0.0355 -0.0244 -0.0244 0.1758 0.1758 0.1989 0.1989 0.2656 0.2656 4.4993 4.4993 10.0985 10.0985 10.5141 10.5141 10.7406 10.7406 12.0777 12.0777 12.3597 12.3597 15.2157 15.2157 15.6474 15.6474 16.1650 16.1650 16.5747 16.5747 17.4411 17.4411 18.3134 18.3134 18.5663 18.5663 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 0.0000 0.0000 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 0.1650 0.2916 ( 8048 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4518 -30.4518 -30.4514 -30.4514 -0.8768 -0.8768 -0.8354 -0.8354 -0.8189 -0.8189 -0.8068 -0.8068 -0.1064 -0.1064 -0.0334 -0.0334 -0.0048 -0.0048 0.1254 0.1254 0.1515 0.1515 0.2371 0.2371 5.0508 5.0508 9.4007 9.4007 10.6077 10.6077 10.9632 10.9632 11.7605 11.7605 12.3385 12.3385 13.7614 13.7614 15.0564 15.0564 15.5148 15.5148 16.2618 16.2618 18.0098 18.0098 18.7030 18.7030 18.9623 18.9623 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 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 0.1650 0.4666 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4522 -30.4522 -30.4514 -30.4514 -0.8464 -0.8464 -0.8203 -0.8203 -0.8055 -0.8055 -0.7909 -0.7909 -0.0482 -0.0482 -0.0242 -0.0242 0.0298 0.0298 0.0543 0.0543 0.1003 0.1003 0.1679 0.1679 5.9854 5.9854 8.3729 8.3729 10.6279 10.6279 11.1272 11.1272 11.6205 11.6205 12.2284 12.2284 12.6176 12.6176 14.3944 14.3944 14.8601 14.8601 16.6845 16.6845 18.4340 18.4340 18.7815 18.7815 19.3891 19.3891 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8021 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4515 -30.4515 -0.8330 -0.8330 -0.8209 -0.8209 -0.7918 -0.7918 -0.7889 -0.7889 -0.0197 -0.0197 0.0004 0.0004 0.0187 0.0187 0.0503 0.0503 0.0959 0.0959 0.1001 0.1001 6.5767 6.5767 7.7538 7.7538 10.5471 10.5471 11.1389 11.1389 11.4892 11.4892 12.2687 12.2687 12.5675 12.5675 14.0219 14.0219 14.8679 14.8679 16.9241 16.9241 18.1257 18.1257 18.6318 18.6318 19.5742 19.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8039 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4521 -30.4521 -30.4514 -30.4514 -0.8523 -0.8523 -0.8199 -0.8199 -0.8093 -0.8093 -0.7964 -0.7964 -0.0659 -0.0659 -0.0243 -0.0243 0.0120 0.0120 0.0858 0.0858 0.1166 0.1166 0.1735 0.1735 5.6367 5.6367 8.7009 8.7009 10.5058 10.5058 11.2272 11.2272 11.6987 11.6987 12.3934 12.3934 12.7233 12.7233 14.1977 14.1977 15.8674 15.8674 16.9940 16.9940 17.5225 17.5225 18.5011 18.5011 19.6434 19.6435 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8030 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4517 -30.4517 -30.4513 -30.4513 -0.8768 -0.8768 -0.8481 -0.8481 -0.8216 -0.8216 -0.8080 -0.8080 -0.1181 -0.1181 -0.0310 -0.0310 -0.0181 -0.0181 0.1582 0.1582 0.1692 0.1692 0.2288 0.2288 4.8117 4.8117 9.5726 9.5726 10.5185 10.5185 10.9864 10.9864 11.9391 11.9391 12.3444 12.3444 14.3342 14.3342 14.8509 14.8509 16.4119 16.4119 17.1193 17.1193 17.4341 17.4341 18.3821 18.3821 18.8626 18.8628 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 0.0221 0.0221 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 0.3299-0.1166 ( 8039 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4519 -30.4519 -30.4513 -30.4513 -0.8527 -0.8527 -0.8410 -0.8410 -0.8167 -0.8167 -0.8022 -0.8022 -0.0961 -0.0961 -0.0226 -0.0226 -0.0139 -0.0139 0.1370 0.1370 0.1606 0.1606 0.1747 0.1747 5.1080 5.1080 9.0408 9.0408 10.6471 10.6471 11.0809 11.0809 11.9132 11.9132 12.3609 12.3609 13.3787 13.3787 15.8959 15.8959 16.2567 16.2567 16.4088 16.4088 17.7714 17.7714 17.8298 17.8298 17.9034 17.9034 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 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 0.3299 0.0583 ( 8048 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4518 -30.4518 -30.4514 -30.4514 -0.8768 -0.8768 -0.8354 -0.8354 -0.8189 -0.8189 -0.8068 -0.8068 -0.1064 -0.1064 -0.0334 -0.0334 -0.0048 -0.0048 0.1254 0.1254 0.1515 0.1515 0.2371 0.2371 5.0508 5.0508 9.4007 9.4007 10.6077 10.6077 10.9632 10.9632 11.7605 11.7605 12.3385 12.3385 13.7614 13.7614 15.0564 15.0564 15.5148 15.5148 16.2618 16.2618 18.0098 18.0098 18.7030 18.7030 18.9623 18.9623 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 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 0.3299 0.2333 ( 8028 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4520 -30.4520 -30.4515 -30.4515 -0.8841 -0.8841 -0.8372 -0.8372 -0.8180 -0.8180 -0.7976 -0.7976 -0.0943 -0.0943 -0.0386 -0.0386 0.0188 0.0188 0.0659 0.0659 0.1515 0.1515 0.2643 0.2643 5.4647 5.4647 9.4237 9.4237 10.6406 10.6406 10.9656 10.9656 11.2648 11.2648 12.3324 12.3324 13.4704 13.4704 14.2135 14.2135 14.2791 14.2791 15.9721 15.9721 17.7105 17.7105 19.7210 19.7210 20.0228 20.0228 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 0.9938 0.9938 0.5655 0.5655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8047 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4522 -30.4522 -30.4516 -30.4516 -0.8695 -0.8695 -0.8319 -0.8319 -0.8256 -0.8256 -0.7812 -0.7812 -0.0608 -0.0608 -0.0396 -0.0396 0.0128 0.0128 0.0528 0.0528 0.1280 0.1280 0.2384 0.2384 6.3034 6.3034 8.8897 8.8897 10.2799 10.2799 11.0617 11.0617 11.2679 11.2679 12.0753 12.0753 12.6053 12.6053 13.4317 13.4317 13.8656 13.8656 16.4566 16.4566 18.1676 18.1676 20.2150 20.2150 20.5182 20.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8517 -0.8517 -0.8325 -0.8325 -0.8074 -0.8074 -0.7811 -0.7811 -0.0458 -0.0458 -0.0160 -0.0160 -0.0035 -0.0035 0.0814 0.0814 0.0969 0.0969 0.1743 0.1743 7.2883 7.2883 8.0127 8.0127 9.8124 9.8124 10.9505 10.9505 11.3615 11.3615 11.9535 11.9535 12.4997 12.4997 13.3492 13.3492 13.7876 13.7876 16.8891 16.8891 19.1662 19.1662 19.8768 19.8768 20.3421 20.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8056 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4522 -30.4522 -30.4517 -30.4517 -0.8504 -0.8504 -0.8220 -0.8220 -0.7946 -0.7946 -0.7922 -0.7922 -0.0421 -0.0421 -0.0183 -0.0183 0.0320 0.0320 0.0439 0.0439 0.1127 0.1127 0.1441 0.1441 6.5777 6.5777 8.3531 8.3531 10.0394 10.0394 11.1725 11.1725 11.6234 11.6234 11.7270 11.7270 12.6524 12.6524 13.2764 13.2764 14.7194 14.7194 17.1018 17.1018 18.5346 18.5346 19.8773 19.8773 20.1665 20.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8039 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4521 -30.4521 -30.4514 -30.4514 -0.8523 -0.8523 -0.8199 -0.8199 -0.8093 -0.8093 -0.7964 -0.7964 -0.0659 -0.0659 -0.0243 -0.0243 0.0120 0.0120 0.0858 0.0858 0.1166 0.1166 0.1735 0.1735 5.6367 5.6367 8.7009 8.7009 10.5058 10.5058 11.2272 11.2272 11.6987 11.6987 12.3934 12.3934 12.7233 12.7233 14.1977 14.1977 15.8674 15.8674 16.9940 16.9940 17.5225 17.5225 18.5011 18.5011 19.6434 19.6435 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4523 -30.4523 -30.4513 -30.4513 -0.8233 -0.8233 -0.8227 -0.8227 -0.7926 -0.7926 -0.7919 -0.7919 -0.0258 -0.0258 0.0049 0.0049 0.0236 0.0236 0.0643 0.0643 0.0791 0.0791 0.0969 0.0969 6.0864 6.0864 7.9092 7.9092 10.6650 10.6650 11.1916 11.1916 11.6859 11.6859 12.5319 12.5319 12.5698 12.5698 14.9985 14.9985 15.6521 15.6521 16.7470 16.7470 17.7314 17.7314 17.7323 17.7323 18.0307 18.0307 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 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 0.4949-0.0000 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4522 -30.4522 -30.4514 -30.4514 -0.8464 -0.8464 -0.8203 -0.8203 -0.8055 -0.8055 -0.7909 -0.7909 -0.0482 -0.0482 -0.0242 -0.0242 0.0298 0.0298 0.0543 0.0543 0.1003 0.1003 0.1679 0.1679 5.9854 5.9854 8.3729 8.3729 10.6279 10.6279 11.1272 11.1272 11.6205 11.6205 12.2284 12.2284 12.6176 12.6176 14.3944 14.3944 14.8601 14.8601 16.6845 16.6845 18.4340 18.4340 18.7815 18.7815 19.3891 19.3891 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8047 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4522 -30.4522 -30.4516 -30.4516 -0.8695 -0.8695 -0.8319 -0.8319 -0.8256 -0.8256 -0.7812 -0.7812 -0.0608 -0.0608 -0.0396 -0.0396 0.0128 0.0128 0.0528 0.0528 0.1280 0.1280 0.2384 0.2384 6.3034 6.3034 8.8897 8.8897 10.2799 10.2799 11.0617 11.0617 11.2679 11.2679 12.0753 12.0753 12.6053 12.6053 13.4317 13.4317 13.8656 13.8656 16.4566 16.4566 18.1676 18.1676 20.2150 20.2150 20.5182 20.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8044 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4565 -32.4565 -30.4524 -30.4524 -30.4517 -30.4517 -0.8763 -0.8763 -0.8422 -0.8422 -0.8416 -0.8416 -0.7720 -0.7720 -0.0556 -0.0556 -0.0456 -0.0456 -0.0154 -0.0154 0.0701 0.0701 0.1387 0.1387 0.2665 0.2665 7.0089 7.0089 9.0293 9.0293 9.2792 9.2792 11.3529 11.3529 11.5145 11.5145 12.1514 12.1514 12.2322 12.2322 12.8650 12.8650 12.9229 12.9229 16.2521 16.2521 17.8766 17.8766 21.9048 21.9048 22.2835 22.2835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8042 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4565 -32.4565 -30.4525 -30.4525 -30.4517 -30.4517 -0.8681 -0.8681 -0.8446 -0.8446 -0.8316 -0.8316 -0.7721 -0.7721 -0.0526 -0.0526 -0.0315 -0.0315 -0.0252 -0.0252 0.0856 0.0856 0.1212 0.1212 0.2410 0.2410 7.7213 7.7213 8.5510 8.5510 8.8886 8.8886 11.1545 11.1545 11.5634 11.5634 11.8850 11.8850 12.3218 12.3218 12.9347 12.9347 13.0076 13.0076 16.5518 16.5518 18.1940 18.1940 21.6560 21.6560 22.2052 22.2052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8517 -0.8517 -0.8325 -0.8325 -0.8074 -0.8074 -0.7811 -0.7811 -0.0458 -0.0458 -0.0160 -0.0160 -0.0035 -0.0035 0.0814 0.0814 0.0969 0.0969 0.1743 0.1743 7.2883 7.2883 8.0127 8.0127 9.8124 9.8124 10.9505 10.9505 11.3615 11.3615 11.9535 11.9535 12.4997 12.4997 13.3492 13.3492 13.7876 13.7876 16.8891 16.8891 19.1662 19.1662 19.8768 19.8768 20.3421 20.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8021 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4515 -30.4515 -0.8330 -0.8330 -0.8209 -0.8209 -0.7918 -0.7918 -0.7889 -0.7889 -0.0197 -0.0197 0.0004 0.0004 0.0187 0.0187 0.0503 0.0503 0.0959 0.0959 0.1001 0.1001 6.5767 6.5767 7.7538 7.7538 10.5471 10.5471 11.1389 11.1389 11.4892 11.4892 12.2687 12.2687 12.5675 12.5675 14.0219 14.0219 14.8679 14.8679 16.9241 16.9241 18.1257 18.1257 18.6318 18.6318 19.5742 19.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8048 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4518 -30.4518 -30.4514 -30.4514 -0.8768 -0.8768 -0.8354 -0.8354 -0.8189 -0.8189 -0.8068 -0.8068 -0.1064 -0.1064 -0.0334 -0.0334 -0.0048 -0.0048 0.1254 0.1254 0.1515 0.1515 0.2371 0.2371 5.0508 5.0508 9.4007 9.4007 10.6077 10.6077 10.9632 10.9632 11.7605 11.7605 12.3385 12.3385 13.7614 13.7614 15.0564 15.0564 15.5148 15.5148 16.2618 16.2618 18.0098 18.0098 18.7030 18.7030 18.9623 18.9623 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 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 = 0.1429 0.2474-0.0000 ( 8030 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4567 -32.4567 -30.4517 -30.4517 -30.4513 -30.4513 -0.8768 -0.8768 -0.8481 -0.8481 -0.8216 -0.8216 -0.8080 -0.8080 -0.1181 -0.1181 -0.0310 -0.0310 -0.0181 -0.0181 0.1582 0.1582 0.1692 0.1692 0.2288 0.2288 4.8117 4.8117 9.5726 9.5726 10.5185 10.5185 10.9864 10.9864 11.9391 11.9391 12.3444 12.3444 14.3342 14.3342 14.8509 14.8509 16.4119 16.4119 17.1193 17.1193 17.4341 17.4341 18.3821 18.3821 18.8626 18.8626 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 0.0221 0.0221 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 = 0.1429 0.2474 0.3499 ( 8046 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4521 -30.4521 -30.4515 -30.4515 -0.8656 -0.8656 -0.8249 -0.8249 -0.8140 -0.8140 -0.7935 -0.7935 -0.0712 -0.0712 -0.0339 -0.0339 0.0248 0.0248 0.0580 0.0580 0.1275 0.1275 0.2153 0.2153 5.7466 5.7466 8.9542 8.9542 10.4796 10.4796 11.2125 11.2125 11.3990 11.3990 12.2707 12.2707 12.7643 12.7643 13.7631 13.7631 15.0040 15.0040 16.8278 16.8278 18.3869 18.3869 18.5495 18.5495 19.8686 19.8686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8058 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8497 -0.8497 -0.8264 -0.8264 -0.8017 -0.8017 -0.7857 -0.7857 -0.0430 -0.0430 -0.0184 -0.0184 0.0190 0.0190 0.0527 0.0527 0.1072 0.1072 0.1599 0.1599 6.7666 6.7666 8.1929 8.1929 10.3368 10.3368 10.7089 10.7089 11.5085 11.5085 11.9714 11.9714 12.5622 12.5622 13.3470 13.3470 14.3471 14.3471 17.4608 17.4608 18.1140 18.1140 19.5576 19.5576 20.3388 20.3388 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4522 -30.4522 -30.4514 -30.4514 -0.8464 -0.8464 -0.8203 -0.8203 -0.8055 -0.8055 -0.7909 -0.7909 -0.0482 -0.0482 -0.0242 -0.0242 0.0298 0.0298 0.0543 0.0543 0.1003 0.1003 0.1679 0.1679 5.9854 5.9854 8.3729 8.3729 10.6279 10.6279 11.1272 11.1272 11.6205 11.6205 12.2284 12.2284 12.6176 12.6176 14.3944 14.3944 14.8601 14.8601 16.6845 16.6845 18.4340 18.4340 18.7815 18.7815 19.3891 19.3891 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8039 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4521 -30.4521 -30.4514 -30.4514 -0.8523 -0.8523 -0.8199 -0.8199 -0.8093 -0.8093 -0.7964 -0.7964 -0.0659 -0.0659 -0.0243 -0.0243 0.0120 0.0120 0.0858 0.0858 0.1166 0.1166 0.1735 0.1735 5.6367 5.6367 8.7009 8.7009 10.5058 10.5058 11.2272 11.2272 11.6987 11.6987 12.3934 12.3934 12.7233 12.7233 14.1977 14.1977 15.8674 15.8674 16.9940 16.9940 17.5225 17.5225 18.5011 18.5011 19.6434 19.6435 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8046 PWs) bands (ev): -77.0557 -77.0557 -43.9378 -43.9378 -32.4566 -32.4566 -30.4521 -30.4521 -30.4515 -30.4515 -0.8656 -0.8656 -0.8249 -0.8249 -0.8140 -0.8140 -0.7935 -0.7935 -0.0712 -0.0712 -0.0339 -0.0339 0.0248 0.0248 0.0580 0.0580 0.1275 0.1275 0.2153 0.2153 5.7466 5.7466 8.9542 8.9542 10.4796 10.4796 11.2125 11.2125 11.3990 11.3990 12.2707 12.2707 12.7643 12.7643 13.7631 13.7631 15.0040 15.0040 16.8278 16.8278 18.3869 18.3869 18.5495 18.5495 19.8686 19.8686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8047 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4522 -30.4522 -30.4516 -30.4516 -0.8695 -0.8695 -0.8319 -0.8319 -0.8256 -0.8256 -0.7812 -0.7812 -0.0608 -0.0608 -0.0396 -0.0396 0.0128 0.0128 0.0528 0.0528 0.1280 0.1280 0.2384 0.2384 6.3034 6.3034 8.8897 8.8897 10.2799 10.2799 11.0617 11.0617 11.2679 11.2679 12.0753 12.0753 12.6053 12.6053 13.4317 13.4317 13.8656 13.8656 16.4566 16.4566 18.1676 18.1676 20.2150 20.2150 20.5182 20.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8060 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4524 -30.4524 -30.4517 -30.4517 -0.8638 -0.8638 -0.8386 -0.8386 -0.8211 -0.8211 -0.7765 -0.7765 -0.0540 -0.0540 -0.0285 -0.0285 -0.0092 -0.0092 0.0761 0.0761 0.1167 0.1167 0.2181 0.2181 7.2269 7.2269 8.6245 8.6245 9.5024 9.5024 10.6043 10.6043 11.6644 11.6644 11.8791 11.8791 12.5359 12.5359 12.7948 12.7948 13.6569 13.6569 16.9349 16.9349 18.4252 18.4252 19.9336 19.9336 21.9500 21.9500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8051 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4518 -30.4518 -0.8570 -0.8570 -0.8359 -0.8359 -0.8023 -0.8023 -0.7845 -0.7845 -0.0535 -0.0535 -0.0257 -0.0257 0.0189 0.0189 0.0557 0.0557 0.1338 0.1338 0.1647 0.1647 7.8254 7.8254 8.0503 8.0503 9.4390 9.4390 10.2927 10.2927 11.6904 11.6904 11.9174 11.9174 12.4899 12.4899 12.8999 12.8999 13.8211 13.8211 17.5715 17.5715 18.9632 18.9632 19.2472 19.2472 21.0715 21.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8058 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8497 -0.8497 -0.8264 -0.8264 -0.8017 -0.8017 -0.7857 -0.7857 -0.0430 -0.0430 -0.0184 -0.0184 0.0190 0.0190 0.0527 0.0527 0.1072 0.1072 0.1599 0.1599 6.7666 6.7666 8.1929 8.1929 10.3368 10.3368 10.7089 10.7089 11.5085 11.5085 11.9714 11.9714 12.5622 12.5622 13.3470 13.3470 14.3471 14.3471 17.4608 17.4608 18.1140 18.1140 19.5576 19.5576 20.3388 20.3388 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8021 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4515 -30.4515 -0.8330 -0.8330 -0.8209 -0.8209 -0.7918 -0.7918 -0.7889 -0.7889 -0.0197 -0.0197 0.0004 0.0004 0.0187 0.0187 0.0503 0.0503 0.0959 0.0959 0.1001 0.1001 6.5767 6.5767 7.7538 7.7538 10.5471 10.5471 11.1389 11.1389 11.4892 11.4892 12.2687 12.2687 12.5675 12.5675 14.0219 14.0219 14.8679 14.8679 16.9241 16.9241 18.1257 18.1257 18.6318 18.6318 19.5742 19.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8058 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8497 -0.8497 -0.8264 -0.8264 -0.8017 -0.8017 -0.7857 -0.7857 -0.0430 -0.0430 -0.0184 -0.0184 0.0190 0.0190 0.0527 0.0527 0.1072 0.1072 0.1599 0.1599 6.7666 6.7666 8.1929 8.1929 10.3368 10.3368 10.7089 10.7089 11.5085 11.5085 11.9714 11.9714 12.5622 12.5622 13.3470 13.3470 14.3471 14.3471 17.4608 17.4608 18.1140 18.1140 19.5576 19.5576 20.3388 20.3388 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8060 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4524 -30.4524 -30.4517 -30.4517 -0.8638 -0.8638 -0.8386 -0.8386 -0.8211 -0.8211 -0.7765 -0.7765 -0.0540 -0.0540 -0.0285 -0.0285 -0.0092 -0.0092 0.0761 0.0761 0.1167 0.1167 0.2181 0.2181 7.2269 7.2269 8.6245 8.6245 9.5024 9.5024 10.6043 10.6043 11.6644 11.6644 11.8791 11.8791 12.5359 12.5359 12.7948 12.7948 13.6569 13.6569 16.9349 16.9349 18.4252 18.4252 19.9336 19.9336 21.9500 21.9500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8042 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4565 -32.4565 -30.4525 -30.4525 -30.4517 -30.4517 -0.8681 -0.8681 -0.8446 -0.8446 -0.8316 -0.8316 -0.7721 -0.7721 -0.0526 -0.0526 -0.0315 -0.0315 -0.0252 -0.0252 0.0856 0.0856 0.1212 0.1212 0.2410 0.2410 7.7213 7.7213 8.5510 8.5510 8.8886 8.8886 11.1545 11.1545 11.5634 11.5634 11.8850 11.8850 12.3218 12.3218 12.9347 12.9347 13.0076 13.0076 16.5518 16.5518 18.1940 18.1940 21.6560 21.6560 22.2052 22.2052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8035 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8517 -0.8517 -0.8325 -0.8325 -0.8074 -0.8074 -0.7811 -0.7811 -0.0458 -0.0458 -0.0160 -0.0160 -0.0035 -0.0035 0.0814 0.0814 0.0969 0.0969 0.1743 0.1743 7.2883 7.2883 8.0127 8.0127 9.8124 9.8124 10.9505 10.9505 11.3615 11.3615 11.9535 11.9535 12.4997 12.4997 13.3492 13.3492 13.7876 13.7876 16.8891 16.8891 19.1662 19.1662 19.8768 19.8768 20.3421 20.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8058 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4517 -30.4517 -0.8497 -0.8497 -0.8264 -0.8264 -0.8017 -0.8017 -0.7857 -0.7857 -0.0430 -0.0430 -0.0184 -0.0184 0.0190 0.0190 0.0527 0.0527 0.1072 0.1072 0.1599 0.1599 6.7666 6.7666 8.1929 8.1929 10.3368 10.3368 10.7089 10.7089 11.5085 11.5085 11.9714 11.9714 12.5622 12.5622 13.3470 13.3470 14.3471 14.3471 17.4608 17.4608 18.1140 18.1140 19.5576 19.5576 20.3388 20.3388 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8056 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4522 -30.4522 -30.4517 -30.4517 -0.8504 -0.8504 -0.8220 -0.8220 -0.7946 -0.7946 -0.7922 -0.7922 -0.0421 -0.0421 -0.0183 -0.0183 0.0320 0.0320 0.0439 0.0439 0.1127 0.1127 0.1441 0.1441 6.5777 6.5777 8.3531 8.3531 10.0394 10.0394 11.1725 11.1725 11.6234 11.6234 11.7270 11.7270 12.6524 12.6524 13.2764 13.2764 14.7194 14.7194 17.1018 17.1018 18.5346 18.5346 19.8773 19.8773 20.1665 20.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8051 PWs) bands (ev): -77.0557 -77.0557 -43.9379 -43.9379 -32.4566 -32.4566 -30.4523 -30.4523 -30.4518 -30.4518 -0.8570 -0.8570 -0.8359 -0.8359 -0.8023 -0.8023 -0.7845 -0.7845 -0.0535 -0.0535 -0.0257 -0.0257 0.0189 0.0189 0.0557 0.0557 0.1338 0.1338 0.1647 0.1647 7.8254 7.8254 8.0503 8.0503 9.4390 9.4390 10.2927 10.2927 11.6904 11.6904 11.9174 11.9174 12.4899 12.4899 12.8999 12.8999 13.8211 13.8211 17.5715 17.5715 18.9632 18.9632 19.2472 19.2472 21.0715 21.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2827 ev ! total energy = -520.56159857 Ry Harris-Foulkes estimate = -520.56159857 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -144.14866591 Ry hartree contribution = 104.35780912 Ry xc contribution = -134.52404618 Ry ewald contribution = -346.24664661 Ry smearing contrib. (-TS) = -0.00004900 Ry convergence has been achieved in 8 iterations Writing output data file LiIn2Ir.save init_run : 2.94s CPU 3.04s WALL ( 1 calls) electrons : 73.01s CPU 73.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.50s CPU 62.27s WALL ( 9 calls) sum_band : 10.88s CPU 10.97s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.60s CPU 0.63s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 836 calls) cegterg : 58.53s CPU 59.15s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.31s WALL ( 396 calls) addusdens : 0.45s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 45.55s CPU 45.98s WALL ( 1466 calls) s_psi : 1.66s CPU 1.64s WALL ( 1466 calls) g_psi : 0.10s CPU 0.10s WALL ( 1026 calls) cdiaghg : 7.80s CPU 7.89s WALL ( 1378 calls) cegterg:over : 1.79s CPU 1.80s WALL ( 1026 calls) cegterg:upda : 1.40s CPU 1.53s WALL ( 1026 calls) cegterg:last : 0.54s CPU 0.57s WALL ( 396 calls) cdiaghg:chol : 0.40s CPU 0.48s WALL ( 1378 calls) cdiaghg:inve : 0.25s CPU 0.28s WALL ( 1378 calls) cdiaghg:para : 0.50s CPU 0.45s WALL ( 2756 calls) Called by h_psi: h_psi:vloc : 41.75s CPU 42.11s WALL ( 1466 calls) h_psi:vnl : 3.62s CPU 3.72s WALL ( 1466 calls) add_vuspsi : 1.74s CPU 1.84s WALL ( 1466 calls) General routines calbec : 2.47s CPU 2.49s WALL ( 1862 calls) fft : 0.10s CPU 0.09s WALL ( 173 calls) fftw : 46.93s CPU 47.53s WALL ( 279968 calls) Parallel routines fft_scatter : 15.20s CPU 15.19s WALL ( 280141 calls) PWSCF : 1m21.18s CPU 1m23.97s WALL This run was terminated on: 19:32:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=