Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32: 4 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 1796 1796 268 Max 59 59 17 1802 1802 273 Sum 2107 2107 595 64767 64767 9721 bravais-lattice index = 14 lattice parameter (alat) = 8.6602 a.u. unit-cell volume = 459.2642 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 8.660159 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: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 456, 44) NL pseudopotentials 0.33 Mb ( 228, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 456, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.98770, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.8 total cpu time spent up to now is 16.5 secs total energy = -395.05404812 Ry Harris-Foulkes estimate = -395.23465483 Ry estimated scf accuracy < 0.21621630 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.7 secs total energy = -394.93533153 Ry Harris-Foulkes estimate = -395.46752735 Ry estimated scf accuracy < 1.84142329 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.3 secs total energy = -395.18318403 Ry Harris-Foulkes estimate = -395.18749203 Ry estimated scf accuracy < 0.01008356 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.8 total cpu time spent up to now is 36.7 secs total energy = -395.18553836 Ry Harris-Foulkes estimate = -395.18572876 Ry estimated scf accuracy < 0.00040243 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.6 total cpu time spent up to now is 43.1 secs total energy = -395.18562696 Ry Harris-Foulkes estimate = -395.18562782 Ry estimated scf accuracy < 0.00000852 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.1 total cpu time spent up to now is 48.8 secs total energy = -395.18562828 Ry Harris-Foulkes estimate = -395.18562827 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.6 total cpu time spent up to now is 56.7 secs total energy = -395.18562834 Ry Harris-Foulkes estimate = -395.18562834 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -81.2389 -81.2389 -48.1043 -48.1043 -35.7955 -35.7955 -35.7846 -35.7846 -34.5932 -34.5932 -34.5932 -34.5932 -5.2895 -5.2895 -5.2895 -5.2895 -4.4521 -4.4521 -4.4298 -4.4298 -4.4298 -4.4298 2.0728 2.0728 7.2745 7.2745 7.2745 7.2745 8.0393 8.0393 8.4839 8.4839 8.4839 8.4839 11.4855 11.4855 12.2398 12.2398 12.2398 12.2398 12.9683 12.9683 15.2551 15.2551 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 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 ( 8051 PWs) bands (ev): -81.2389 -81.2389 -48.1043 -48.1043 -35.7953 -35.7953 -35.7852 -35.7852 -34.5932 -34.5932 -34.5930 -34.5930 -5.2879 -5.2879 -5.2857 -5.2857 -4.4485 -4.4485 -4.4288 -4.4288 -4.4254 -4.4254 2.2762 2.2762 7.2365 7.2365 7.2470 7.2470 8.0210 8.0210 8.2378 8.2378 8.4389 8.4389 10.2975 10.2975 12.0441 12.0441 12.4118 12.4118 14.1298 14.1298 14.7449 14.7449 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 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 ( 8075 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7942 -35.7942 -35.7869 -35.7869 -34.5934 -34.5934 -34.5927 -34.5927 -5.2846 -5.2846 -5.2774 -5.2774 -4.4415 -4.4415 -4.4251 -4.4251 -4.4152 -4.4152 2.8791 2.8791 6.7915 6.7915 7.0929 7.0929 7.6836 7.6836 7.9855 7.9855 8.4696 8.4696 9.0300 9.0300 12.4891 12.4891 12.7288 12.7288 13.8860 13.8860 14.3852 14.3852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8092 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7923 -35.7923 -35.7892 -35.7892 -34.5935 -34.5935 -34.5924 -34.5924 -5.2819 -5.2819 -5.2707 -5.2707 -4.4376 -4.4376 -4.4205 -4.4205 -4.4070 -4.4070 3.8079 3.8079 5.5028 5.5028 6.9450 6.9450 7.3795 7.3795 7.9707 7.9707 8.5920 8.5920 8.8382 8.8382 12.5649 12.5649 12.9869 12.9869 13.5902 13.5902 13.6069 13.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8051 PWs) bands (ev): -81.2389 -81.2389 -48.1043 -48.1043 -35.7953 -35.7953 -35.7852 -35.7852 -34.5932 -34.5932 -34.5930 -34.5930 -5.2879 -5.2879 -5.2857 -5.2857 -4.4485 -4.4485 -4.4288 -4.4288 -4.4254 -4.4254 2.2762 2.2762 7.2365 7.2365 7.2470 7.2470 8.0210 8.0210 8.2378 8.2378 8.4389 8.4389 10.2975 10.2975 12.0441 12.0441 12.4118 12.4118 14.1298 14.1298 14.7449 14.7449 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 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 ( 8080 PWs) bands (ev): -81.2389 -81.2389 -48.1043 -48.1043 -35.7953 -35.7953 -35.7853 -35.7853 -34.5933 -34.5933 -34.5929 -34.5929 -5.2873 -5.2873 -5.2851 -5.2851 -4.4474 -4.4474 -4.4269 -4.4269 -4.4261 -4.4261 2.3385 2.3385 7.2093 7.2093 7.2861 7.2861 8.0339 8.0339 8.0610 8.0610 8.5186 8.5186 10.8658 10.8658 11.2337 11.2337 11.7434 11.7434 13.9187 13.9187 15.3055 15.3055 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 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 ( 8102 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7946 -35.7946 -35.7865 -35.7865 -34.5934 -34.5934 -34.5927 -34.5927 -5.2845 -5.2845 -5.2793 -5.2793 -4.4415 -4.4415 -4.4253 -4.4253 -4.4186 -4.4186 2.7888 2.7888 6.9599 6.9599 7.2347 7.2347 7.7133 7.7133 8.0519 8.0519 8.5210 8.5210 9.4398 9.4398 11.1926 11.1926 12.1940 12.1940 12.9235 12.9235 15.3443 15.3443 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 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 ( 8088 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7930 -35.7930 -35.7885 -35.7885 -34.5934 -34.5934 -34.5925 -34.5925 -5.2816 -5.2816 -5.2730 -5.2730 -4.4363 -4.4363 -4.4218 -4.4218 -4.4106 -4.4106 3.5756 3.5756 6.0380 6.0380 7.0578 7.0578 7.4857 7.4857 7.9889 7.9889 8.5556 8.5556 8.8343 8.8343 11.2884 11.2884 11.9417 11.9417 12.9906 12.9906 15.1304 15.1304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8120 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7917 -35.7917 -35.7901 -35.7901 -34.5934 -34.5934 -34.5924 -34.5924 -5.2806 -5.2806 -5.2708 -5.2708 -4.4350 -4.4350 -4.4201 -4.4201 -4.4082 -4.4082 4.1105 4.1105 5.3481 5.3481 6.9946 6.9946 7.3932 7.3932 7.9760 7.9760 8.5916 8.5916 8.8191 8.8191 11.1501 11.1501 11.9117 11.9117 13.4378 13.4378 14.7948 14.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8107 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7935 -35.7935 -35.7879 -35.7879 -34.5933 -34.5933 -34.5926 -34.5926 -5.2824 -5.2824 -5.2744 -5.2744 -4.4373 -4.4373 -4.4234 -4.4234 -4.4122 -4.4122 3.3077 3.3077 6.3299 6.3299 7.1050 7.1050 7.4797 7.4797 8.0342 8.0342 8.5362 8.5362 8.9650 8.9650 10.8510 10.8510 12.8013 12.8013 13.7806 13.7806 14.4157 14.4157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8100 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7948 -35.7948 -35.7861 -35.7861 -34.5933 -34.5933 -34.5928 -34.5928 -5.2857 -5.2857 -5.2810 -5.2810 -4.4435 -4.4435 -4.4270 -4.4270 -4.4199 -4.4199 2.6075 2.6075 7.0613 7.0613 7.2411 7.2411 7.7937 7.7937 8.0564 8.0564 8.4785 8.4785 9.6705 9.6705 11.0716 11.0716 13.2221 13.2221 14.0448 14.0448 14.5435 14.5435 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 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 ( 8075 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7942 -35.7942 -35.7869 -35.7869 -34.5934 -34.5934 -34.5927 -34.5927 -5.2846 -5.2846 -5.2774 -5.2774 -4.4415 -4.4415 -4.4251 -4.4251 -4.4152 -4.4152 2.8791 2.8791 6.7915 6.7915 7.0929 7.0929 7.6836 7.6836 7.9855 7.9855 8.4696 8.4696 9.0300 9.0300 12.4891 12.4891 12.7288 12.7288 13.8860 13.8860 14.3851 14.3852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8102 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7946 -35.7946 -35.7865 -35.7865 -34.5934 -34.5934 -34.5927 -34.5927 -5.2845 -5.2845 -5.2793 -5.2793 -4.4415 -4.4415 -4.4253 -4.4253 -4.4186 -4.4186 2.7888 2.7888 6.9599 6.9599 7.2347 7.2347 7.7133 7.7133 8.0519 8.0519 8.5210 8.5210 9.4398 9.4398 11.1926 11.1926 12.1940 12.1940 12.9235 12.9235 15.3443 15.3443 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 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 ( 8120 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7945 -35.7945 -35.7869 -35.7869 -34.5936 -34.5936 -34.5924 -34.5924 -5.2827 -5.2827 -5.2784 -5.2784 -4.4392 -4.4392 -4.4229 -4.4229 -4.4185 -4.4185 3.0350 3.0350 6.9068 6.9068 7.3357 7.3357 7.7215 7.7215 8.1200 8.1200 8.6081 8.6081 10.0105 10.0105 10.3237 10.3237 10.5699 10.5699 11.6124 11.6124 16.2327 16.2328 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 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 0.4082 ( 8104 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7937 -35.7937 -35.7881 -35.7881 -34.5936 -34.5936 -34.5922 -34.5922 -5.2802 -5.2802 -5.2757 -5.2757 -4.4349 -4.4349 -4.4232 -4.4232 -4.4130 -4.4130 3.5524 3.5524 6.6365 6.6365 7.2879 7.2879 7.7141 7.7141 8.1447 8.1447 8.5399 8.5399 8.8651 8.8651 10.0006 10.0006 10.5784 10.5784 11.5788 11.5788 16.3274 16.3274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8113 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7921 -35.7921 -35.7899 -35.7899 -34.5934 -34.5934 -34.5923 -34.5923 -5.2787 -5.2787 -5.2732 -5.2732 -4.4319 -4.4319 -4.4210 -4.4210 -4.4113 -4.4113 4.1010 4.1010 5.9837 5.9837 7.1670 7.1670 7.4972 7.4972 8.0028 8.0028 8.4333 8.4333 8.8457 8.8457 9.8350 9.8350 10.5982 10.5982 12.6272 12.6272 16.3858 16.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8126 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7921 -35.7921 -35.7897 -35.7897 -34.5932 -34.5932 -34.5926 -34.5926 -5.2797 -5.2797 -5.2726 -5.2726 -4.4324 -4.4324 -4.4213 -4.4213 -4.4114 -4.4114 3.9471 3.9471 5.8342 5.8342 7.1599 7.1599 7.3829 7.3829 8.1236 8.1236 8.4193 8.4193 9.0766 9.0766 9.6778 9.6778 11.5740 11.5740 13.3537 13.3537 15.9154 15.9154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8107 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7935 -35.7935 -35.7879 -35.7879 -34.5933 -34.5933 -34.5926 -34.5926 -5.2824 -5.2824 -5.2744 -5.2744 -4.4373 -4.4373 -4.4234 -4.4234 -4.4122 -4.4122 3.3077 3.3077 6.3299 6.3299 7.1050 7.1050 7.4797 7.4797 8.0342 8.0342 8.5362 8.5362 8.9650 8.9650 10.8510 10.8510 12.8013 12.8013 13.7806 13.7806 14.4157 14.4157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8092 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7923 -35.7923 -35.7892 -35.7892 -34.5935 -34.5935 -34.5924 -34.5924 -5.2819 -5.2819 -5.2707 -5.2707 -4.4376 -4.4376 -4.4205 -4.4205 -4.4070 -4.4070 3.8079 3.8079 5.5028 5.5028 6.9450 6.9450 7.3795 7.3795 7.9707 7.9707 8.5920 8.5920 8.8382 8.8382 12.5649 12.5649 12.9869 12.9869 13.5902 13.5902 13.6069 13.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8088 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7930 -35.7930 -35.7885 -35.7885 -34.5934 -34.5934 -34.5925 -34.5925 -5.2816 -5.2816 -5.2730 -5.2730 -4.4363 -4.4363 -4.4218 -4.4218 -4.4106 -4.4106 3.5756 3.5756 6.0380 6.0380 7.0578 7.0578 7.4857 7.4857 7.9889 7.9889 8.5556 8.5556 8.8343 8.8343 11.2884 11.2884 11.9417 11.9417 12.9906 12.9906 15.1304 15.1304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8104 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7937 -35.7937 -35.7881 -35.7881 -34.5936 -34.5936 -34.5922 -34.5922 -5.2802 -5.2802 -5.2757 -5.2757 -4.4349 -4.4349 -4.4232 -4.4232 -4.4130 -4.4130 3.5524 3.5524 6.6365 6.6365 7.2879 7.2879 7.7141 7.7141 8.1447 8.1447 8.5399 8.5399 8.8651 8.8651 10.0006 10.0006 10.5784 10.5784 11.5788 11.5788 16.3274 16.3274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8136 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7940 -35.7940 -35.7881 -35.7881 -34.5938 -34.5938 -34.5919 -34.5919 -5.2792 -5.2792 -5.2765 -5.2765 -4.4346 -4.4346 -4.4254 -4.4254 -4.4103 -4.4103 3.6934 3.6934 7.0786 7.0786 7.3931 7.3931 8.0190 8.0190 8.4438 8.4438 8.7181 8.7181 8.7460 8.7460 9.0473 9.0473 9.4236 9.4236 10.7196 10.7196 16.3362 16.3362 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8110 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7933 -35.7933 -35.7888 -35.7888 -34.5937 -34.5937 -34.5919 -34.5919 -5.2779 -5.2779 -5.2760 -5.2760 -4.4326 -4.4326 -4.4247 -4.4247 -4.4099 -4.4099 3.9056 3.9056 7.1354 7.1354 7.3606 7.3606 7.5352 7.5352 8.1298 8.1298 8.2720 8.2720 8.8426 8.8426 9.2829 9.2829 9.5679 9.5679 11.3715 11.3715 16.4213 16.4213 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 0.7221 0.7221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8113 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7921 -35.7921 -35.7899 -35.7899 -34.5934 -34.5934 -34.5923 -34.5923 -5.2787 -5.2787 -5.2732 -5.2732 -4.4319 -4.4319 -4.4210 -4.4210 -4.4113 -4.4113 4.1010 4.1010 5.9837 5.9837 7.1670 7.1670 7.4972 7.4972 8.0028 8.0028 8.4333 8.4333 8.8457 8.8457 9.8350 9.8350 10.5982 10.5982 12.6272 12.6272 16.3858 16.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8120 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7917 -35.7917 -35.7901 -35.7901 -34.5934 -34.5934 -34.5924 -34.5924 -5.2806 -5.2806 -5.2708 -5.2708 -4.4350 -4.4350 -4.4201 -4.4201 -4.4082 -4.4082 4.1105 4.1105 5.3481 5.3481 6.9946 6.9946 7.3932 7.3932 7.9760 7.9760 8.5916 8.5916 8.8191 8.8191 11.1501 11.1501 11.9117 11.9117 13.4378 13.4378 14.7948 14.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8102 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7946 -35.7946 -35.7865 -35.7865 -34.5934 -34.5934 -34.5927 -34.5927 -5.2845 -5.2845 -5.2793 -5.2793 -4.4415 -4.4415 -4.4253 -4.4253 -4.4186 -4.4186 2.7888 2.7888 6.9599 6.9599 7.2347 7.2347 7.7133 7.7133 8.0519 8.0519 8.5210 8.5210 9.4398 9.4398 11.1926 11.1926 12.1940 12.1940 12.9235 12.9235 15.3443 15.3443 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 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 ( 8100 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7948 -35.7948 -35.7861 -35.7861 -34.5933 -34.5933 -34.5928 -34.5928 -5.2857 -5.2857 -5.2810 -5.2810 -4.4435 -4.4435 -4.4270 -4.4270 -4.4199 -4.4199 2.6075 2.6075 7.0613 7.0613 7.2411 7.2411 7.7937 7.7937 8.0564 8.0564 8.4785 8.4785 9.6705 9.6705 11.0716 11.0716 13.2221 13.2221 14.0448 14.0448 14.5435 14.5436 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 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 ( 8089 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7938 -35.7938 -35.7877 -35.7877 -34.5934 -34.5934 -34.5925 -34.5925 -5.2817 -5.2817 -5.2756 -5.2756 -4.4364 -4.4364 -4.4234 -4.4234 -4.4142 -4.4142 3.3074 3.3074 6.5432 6.5432 7.2319 7.2319 7.5297 7.5297 8.0982 8.0982 8.5536 8.5536 9.1352 9.1352 10.1320 10.1320 11.7288 11.7288 12.8983 12.8983 15.1162 15.1162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8115 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7922 -35.7922 -35.7897 -35.7897 -34.5933 -34.5933 -34.5924 -34.5924 -5.2794 -5.2794 -5.2728 -5.2728 -4.4327 -4.4327 -4.4207 -4.4207 -4.4114 -4.4114 3.9966 3.9966 5.8651 5.8651 7.1329 7.1329 7.4596 7.4596 8.0361 8.0361 8.5099 8.5099 8.8607 8.8607 10.0696 10.0696 10.8471 10.8471 13.7839 13.7839 14.7091 14.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8088 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7930 -35.7930 -35.7885 -35.7885 -34.5934 -34.5934 -34.5925 -34.5925 -5.2816 -5.2816 -5.2730 -5.2730 -4.4363 -4.4363 -4.4218 -4.4218 -4.4106 -4.4106 3.5756 3.5756 6.0380 6.0380 7.0578 7.0578 7.4857 7.4857 7.9889 7.9889 8.5556 8.5556 8.8343 8.8343 11.2884 11.2884 11.9417 11.9417 12.9906 12.9906 15.1304 15.1304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8107 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7935 -35.7935 -35.7879 -35.7879 -34.5933 -34.5933 -34.5926 -34.5926 -5.2824 -5.2824 -5.2744 -5.2744 -4.4373 -4.4373 -4.4234 -4.4234 -4.4122 -4.4122 3.3077 3.3077 6.3299 6.3299 7.1050 7.1050 7.4797 7.4797 8.0342 8.0342 8.5362 8.5362 8.9650 8.9650 10.8510 10.8510 12.8013 12.8013 13.7806 13.7806 14.4157 14.4157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8089 PWs) bands (ev): -81.2389 -81.2389 -48.1044 -48.1044 -35.7938 -35.7938 -35.7877 -35.7877 -34.5934 -34.5934 -34.5925 -34.5925 -5.2817 -5.2817 -5.2756 -5.2756 -4.4364 -4.4364 -4.4234 -4.4234 -4.4142 -4.4142 3.3074 3.3074 6.5432 6.5432 7.2319 7.2319 7.5297 7.5297 8.0982 8.0982 8.5536 8.5536 9.1352 9.1352 10.1320 10.1320 11.7288 11.7288 12.8983 12.8983 15.1162 15.1162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8104 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7937 -35.7937 -35.7881 -35.7881 -34.5936 -34.5936 -34.5922 -34.5922 -5.2802 -5.2802 -5.2757 -5.2757 -4.4349 -4.4349 -4.4232 -4.4232 -4.4130 -4.4130 3.5524 3.5524 6.6365 6.6365 7.2879 7.2879 7.7141 7.7141 8.1447 8.1447 8.5399 8.5399 8.8651 8.8651 10.0006 10.0006 10.5784 10.5784 11.5788 11.5788 16.3274 16.3274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8118 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7930 -35.7930 -35.7891 -35.7891 -34.5935 -34.5935 -34.5921 -34.5921 -5.2781 -5.2781 -5.2752 -5.2752 -4.4323 -4.4323 -4.4228 -4.4228 -4.4115 -4.4115 3.9241 3.9241 6.6073 6.6073 7.2911 7.2911 7.5654 7.5654 8.1303 8.1303 8.4595 8.4595 8.8996 8.8996 9.2167 9.2167 9.9142 9.9142 12.2788 12.2788 16.4237 16.4237 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8099 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7917 -35.7917 -35.7904 -35.7904 -34.5933 -34.5933 -34.5923 -34.5923 -5.2775 -5.2775 -5.2741 -5.2741 -4.4311 -4.4311 -4.4201 -4.4201 -4.4127 -4.4127 4.1746 4.1746 6.1536 6.1536 7.2386 7.2386 7.4224 7.4224 8.1352 8.1352 8.3611 8.3611 8.9551 8.9551 9.2797 9.2797 9.9780 9.9780 13.5695 13.5695 15.3577 15.3577 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 0.7668 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8115 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7922 -35.7922 -35.7897 -35.7897 -34.5933 -34.5933 -34.5924 -34.5924 -5.2794 -5.2794 -5.2728 -5.2728 -4.4327 -4.4327 -4.4207 -4.4207 -4.4114 -4.4114 3.9966 3.9966 5.8651 5.8651 7.1329 7.1329 7.4596 7.4596 8.0361 8.0361 8.5099 8.5099 8.8607 8.8607 10.0696 10.0696 10.8471 10.8471 13.7839 13.7839 14.7091 14.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8120 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7917 -35.7917 -35.7901 -35.7901 -34.5934 -34.5934 -34.5924 -34.5924 -5.2806 -5.2806 -5.2708 -5.2708 -4.4350 -4.4350 -4.4201 -4.4201 -4.4082 -4.4082 4.1105 4.1105 5.3481 5.3481 6.9946 6.9946 7.3932 7.3932 7.9760 7.9760 8.5916 8.5916 8.8191 8.8191 11.1501 11.1501 11.9117 11.9117 13.4378 13.4378 14.7948 14.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8115 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7922 -35.7922 -35.7897 -35.7897 -34.5933 -34.5933 -34.5924 -34.5924 -5.2794 -5.2794 -5.2728 -5.2728 -4.4327 -4.4327 -4.4207 -4.4207 -4.4114 -4.4114 3.9966 3.9966 5.8651 5.8651 7.1329 7.1329 7.4596 7.4596 8.0361 8.0361 8.5099 8.5099 8.8607 8.8607 10.0696 10.0696 10.8471 10.8471 13.7839 13.7839 14.7091 14.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8118 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7930 -35.7930 -35.7891 -35.7891 -34.5935 -34.5935 -34.5921 -34.5921 -5.2781 -5.2781 -5.2752 -5.2752 -4.4323 -4.4323 -4.4228 -4.4228 -4.4115 -4.4115 3.9241 3.9241 6.6073 6.6073 7.2911 7.2911 7.5654 7.5654 8.1303 8.1303 8.4595 8.4595 8.8996 8.8996 9.2167 9.2167 9.9142 9.9142 12.2788 12.2788 16.4237 16.4237 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8110 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7933 -35.7933 -35.7888 -35.7888 -34.5937 -34.5937 -34.5919 -34.5919 -5.2779 -5.2779 -5.2760 -5.2760 -4.4326 -4.4326 -4.4247 -4.4247 -4.4099 -4.4099 3.9056 3.9056 7.1354 7.1354 7.3606 7.3606 7.5352 7.5352 8.1298 8.1298 8.2720 8.2720 8.8426 8.8426 9.2829 9.2829 9.5679 9.5679 11.3715 11.3715 16.4213 16.4213 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 0.7221 0.7221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8113 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7921 -35.7921 -35.7899 -35.7899 -34.5934 -34.5934 -34.5923 -34.5923 -5.2787 -5.2787 -5.2732 -5.2732 -4.4319 -4.4319 -4.4210 -4.4210 -4.4113 -4.4113 4.1010 4.1010 5.9837 5.9837 7.1670 7.1670 7.4972 7.4972 8.0028 8.0028 8.4333 8.4333 8.8457 8.8457 9.8350 9.8350 10.5982 10.5982 12.6272 12.6272 16.3858 16.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8115 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7922 -35.7922 -35.7897 -35.7897 -34.5933 -34.5933 -34.5924 -34.5924 -5.2794 -5.2794 -5.2728 -5.2728 -4.4327 -4.4327 -4.4207 -4.4207 -4.4114 -4.4114 3.9966 3.9966 5.8651 5.8651 7.1329 7.1329 7.4596 7.4596 8.0361 8.0361 8.5099 8.5099 8.8607 8.8607 10.0696 10.0696 10.8471 10.8471 13.7839 13.7839 14.7091 14.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8126 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7921 -35.7921 -35.7897 -35.7897 -34.5932 -34.5932 -34.5926 -34.5926 -5.2797 -5.2797 -5.2726 -5.2726 -4.4324 -4.4324 -4.4213 -4.4213 -4.4114 -4.4114 3.9471 3.9471 5.8342 5.8342 7.1599 7.1599 7.3829 7.3829 8.1236 8.1236 8.4193 8.4193 9.0766 9.0766 9.6778 9.6778 11.5740 11.5740 13.3537 13.3537 15.9154 15.9154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8099 PWs) bands (ev): -81.2389 -81.2389 -48.1045 -48.1045 -35.7917 -35.7917 -35.7904 -35.7904 -34.5933 -34.5933 -34.5923 -34.5923 -5.2775 -5.2775 -5.2741 -5.2741 -4.4311 -4.4311 -4.4201 -4.4201 -4.4127 -4.4127 4.1746 4.1746 6.1536 6.1536 7.2386 7.2386 7.4224 7.4224 8.1352 8.1352 8.3611 8.3611 8.9551 8.9551 9.2797 9.2797 9.9780 9.9780 13.5695 13.5695 15.3577 15.3577 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 0.7668 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2959 ev ! total energy = -395.18562834 Ry Harris-Foulkes estimate = -395.18562834 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -149.79855234 Ry hartree contribution = 88.89704202 Ry xc contribution = -91.58846544 Ry ewald contribution = -242.69553233 Ry smearing contrib. (-TS) = -0.00012024 Ry convergence has been achieved in 8 iterations Writing output data file Li2InIr.save init_run : 2.52s CPU 2.66s WALL ( 1 calls) electrons : 56.46s CPU 57.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.62s CPU 48.29s WALL ( 9 calls) sum_band : 8.28s CPU 8.40s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.53s CPU 0.55s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 836 calls) cegterg : 45.43s CPU 45.97s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.89s WALL ( 396 calls) addusdens : 0.43s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 35.86s CPU 36.21s WALL ( 1538 calls) s_psi : 1.36s CPU 1.34s WALL ( 1538 calls) g_psi : 0.07s CPU 0.08s WALL ( 1098 calls) cdiaghg : 6.05s CPU 6.15s WALL ( 1450 calls) cegterg:over : 1.18s CPU 1.20s WALL ( 1098 calls) cegterg:upda : 1.15s CPU 1.16s WALL ( 1098 calls) cegterg:last : 0.32s CPU 0.39s WALL ( 396 calls) cdiaghg:chol : 0.40s CPU 0.38s WALL ( 1450 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 1450 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 2900 calls) Called by h_psi: h_psi:vloc : 33.35s CPU 33.64s WALL ( 1538 calls) h_psi:vnl : 2.38s CPU 2.42s WALL ( 1538 calls) add_vuspsi : 1.06s CPU 1.12s WALL ( 1538 calls) General routines calbec : 1.63s CPU 1.66s WALL ( 1934 calls) fft : 0.11s CPU 0.11s WALL ( 173 calls) fftw : 37.46s CPU 37.80s WALL ( 222564 calls) Parallel routines fft_scatter : 12.06s CPU 12.18s WALL ( 222737 calls) PWSCF : 1m 3.66s CPU 1m 6.04s WALL This run was terminated on: 19:33:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=