Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:51 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 50 50 14 1428 1428 216 Max 51 51 15 1432 1432 220 Sum 1813 1813 511 51445 51445 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0228 a.u. unit-cell volume = 365.1393 (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)= 8.022773 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 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. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Li 3.00 6.94100 Li( 1.00) Ir 17.00 192.21700 Ir( 1.00) Ga 13.00 69.72300 Ga( 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: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 368, 56) NL pseudopotentials 0.33 Mb ( 184, 116) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1429) G-vector shells 0.00 Mb ( 392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 368, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.20 Mb ( 116, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 45.98982, renormalised to 46.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 45.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.4 total cpu time spent up to now is 18.4 secs total energy = -582.23615514 Ry Harris-Foulkes estimate = -582.33234157 Ry estimated scf accuracy < 0.12408555 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 26.1 secs total energy = -582.22016738 Ry Harris-Foulkes estimate = -582.36107917 Ry estimated scf accuracy < 0.34591654 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.9 secs total energy = -582.28914660 Ry Harris-Foulkes estimate = -582.29693754 Ry estimated scf accuracy < 0.01848850 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.6 secs total energy = -582.29262742 Ry Harris-Foulkes estimate = -582.29298842 Ry estimated scf accuracy < 0.00069455 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.1 total cpu time spent up to now is 46.5 secs total energy = -582.29277214 Ry Harris-Foulkes estimate = -582.29277232 Ry estimated scf accuracy < 0.00000624 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 53.8 secs total energy = -582.29277366 Ry Harris-Foulkes estimate = -582.29277368 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 2.1 total cpu time spent up to now is 60.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -77.0103 -77.0103 -43.8946 -43.8946 -31.6873 -31.6873 -30.4129 -30.4129 -30.4129 -30.4129 -0.6787 -0.6787 -0.6787 -0.6787 -0.6311 -0.6311 -0.6311 -0.6311 -0.2776 -0.2776 -0.2098 -0.2098 -0.2098 -0.2098 -0.0894 -0.0894 -0.0379 -0.0379 -0.0379 -0.0379 3.3794 3.3794 10.0241 10.0241 10.0241 10.0241 10.4047 10.4047 12.2837 12.2837 12.2837 12.2837 14.0855 14.0855 17.4657 17.4657 17.7849 17.7849 17.7849 17.7849 18.7396 18.7396 19.7070 19.7070 19.7070 19.7070 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 0.1750 ( 6411 PWs) bands (ev): -77.0103 -77.0103 -43.8947 -43.8947 -31.6873 -31.6873 -30.4136 -30.4136 -30.4130 -30.4130 -0.6708 -0.6708 -0.6676 -0.6676 -0.6331 -0.6331 -0.6272 -0.6272 -0.2707 -0.2707 -0.2069 -0.2069 -0.2065 -0.2065 -0.0949 -0.0949 -0.0546 -0.0546 -0.0524 -0.0524 3.6423 3.6423 9.5442 9.5442 10.1093 10.1093 10.4458 10.4458 12.0763 12.0763 12.2085 12.2085 14.7436 14.7436 16.1802 16.1802 17.6099 17.6099 17.7778 17.7778 18.3530 18.3530 18.6151 18.6151 18.8225 18.8225 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 0.0022 0.0022 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 ( 6435 PWs) bands (ev): -77.0102 -77.0102 -43.8950 -43.8950 -31.6874 -31.6874 -30.4151 -30.4151 -30.4134 -30.4134 -0.6524 -0.6524 -0.6428 -0.6428 -0.6329 -0.6329 -0.6184 -0.6184 -0.2464 -0.2464 -0.1998 -0.1998 -0.1968 -0.1968 -0.1155 -0.1155 -0.0971 -0.0971 -0.0892 -0.0892 4.3882 4.3882 8.4821 8.4821 10.2368 10.2368 10.7196 10.7196 11.8172 11.8172 12.2401 12.2401 13.6272 13.6272 16.2225 16.2225 16.3786 16.3786 16.8650 16.8650 18.5635 18.5635 18.5852 18.5852 18.7873 18.7873 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 ( 6445 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6875 -31.6875 -30.4164 -30.4164 -30.4137 -30.4137 -0.6379 -0.6379 -0.6371 -0.6371 -0.6130 -0.6130 -0.6110 -0.6110 -0.2092 -0.2092 -0.1851 -0.1851 -0.1765 -0.1765 -0.1529 -0.1529 -0.1430 -0.1430 -0.1313 -0.1313 5.3900 5.3900 7.4120 7.4120 10.2520 10.2520 10.7957 10.7957 11.7135 11.7135 12.5376 12.5376 12.5609 12.5609 15.2378 15.2378 15.8000 15.8000 16.9521 16.9521 18.6790 18.6790 18.7495 18.7495 19.1165 19.1165 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 ( 6411 PWs) bands (ev): -77.0103 -77.0103 -43.8947 -43.8947 -31.6873 -31.6873 -30.4136 -30.4136 -30.4130 -30.4130 -0.6708 -0.6708 -0.6676 -0.6676 -0.6331 -0.6331 -0.6272 -0.6272 -0.2707 -0.2707 -0.2069 -0.2069 -0.2065 -0.2065 -0.0949 -0.0949 -0.0546 -0.0546 -0.0524 -0.0524 3.6423 3.6423 9.5442 9.5442 10.1093 10.1093 10.4458 10.4458 12.0763 12.0763 12.2085 12.2085 14.7436 14.7436 16.1802 16.1802 17.6099 17.6099 17.7778 17.7778 18.3530 18.3530 18.6151 18.6151 18.8225 18.8225 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 0.0022 0.0022 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 ( 6415 PWs) bands (ev): -77.0103 -77.0103 -43.8948 -43.8948 -31.6873 -31.6873 -30.4136 -30.4136 -30.4133 -30.4133 -0.6745 -0.6745 -0.6608 -0.6608 -0.6314 -0.6314 -0.6287 -0.6287 -0.2694 -0.2694 -0.2083 -0.2083 -0.2022 -0.2022 -0.0954 -0.0954 -0.0758 -0.0758 -0.0393 -0.0393 3.7333 3.7333 9.5362 9.5362 10.1002 10.1002 10.3992 10.3992 11.8564 11.8564 12.3037 12.3037 15.0000 15.0000 16.1113 16.1113 16.7733 16.7733 17.3019 17.3019 18.1415 18.1415 18.9788 18.9788 19.1421 19.1421 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 ( 6423 PWs) bands (ev): -77.0102 -77.0102 -43.8949 -43.8949 -31.6873 -31.6873 -30.4149 -30.4149 -30.4137 -30.4137 -0.6631 -0.6631 -0.6454 -0.6454 -0.6323 -0.6323 -0.6213 -0.6213 -0.2526 -0.2526 -0.2062 -0.2062 -0.1909 -0.1909 -0.1169 -0.1169 -0.1073 -0.1073 -0.0554 -0.0554 4.3318 4.3318 8.7843 8.7843 10.2251 10.2251 10.6421 10.6421 11.5068 11.5068 12.3172 12.3172 14.0672 14.0672 15.5143 15.5143 15.8840 15.8840 16.5905 16.5905 18.9167 18.9167 19.4156 19.4156 19.5942 19.5942 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 ( 6424 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4162 -30.4162 -30.4141 -30.4141 -0.6474 -0.6474 -0.6356 -0.6356 -0.6250 -0.6250 -0.6112 -0.6112 -0.2206 -0.2206 -0.2010 -0.2010 -0.1735 -0.1735 -0.1553 -0.1553 -0.1345 -0.1345 -0.0938 -0.0938 5.3125 5.3125 7.7987 7.7987 10.2363 10.2363 10.7718 10.7718 11.5505 11.5505 12.2144 12.2144 12.6590 12.6590 14.7223 14.7223 15.2697 15.2697 17.0933 17.0933 19.3303 19.3303 19.5947 19.5947 20.1798 20.1798 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 0.0104 0.0104 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 ( 6433 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6873 -31.6873 -30.4166 -30.4166 -30.4142 -30.4142 -0.6431 -0.6431 -0.6337 -0.6337 -0.6142 -0.6142 -0.6115 -0.6115 -0.2034 -0.2034 -0.1877 -0.1877 -0.1813 -0.1813 -0.1594 -0.1594 -0.1345 -0.1345 -0.1315 -0.1315 5.8840 5.8840 7.2485 7.2485 10.1528 10.1528 10.7920 10.7920 11.4290 11.4290 12.2321 12.2321 12.5975 12.5975 14.3251 14.3251 15.1584 15.1584 17.4094 17.4094 18.9456 18.9456 19.5408 19.5408 20.5321 20.5321 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 ( 6441 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4158 -30.4158 -30.4140 -30.4140 -0.6501 -0.6501 -0.6359 -0.6359 -0.6271 -0.6271 -0.6144 -0.6144 -0.2297 -0.2297 -0.2017 -0.2017 -0.1817 -0.1817 -0.1390 -0.1390 -0.1255 -0.1255 -0.0910 -0.0910 4.9517 4.9517 8.1014 8.1014 10.1348 10.1348 10.8951 10.8951 11.5604 11.5604 12.3928 12.3928 12.7967 12.7967 14.5544 14.5544 16.3544 16.3544 17.1906 17.1906 18.2645 18.2645 19.4383 19.4383 20.5554 20.5554 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 0.9996 0.9996 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 ( 6449 PWs) bands (ev): -77.0102 -77.0102 -43.8949 -43.8949 -31.6874 -31.6874 -30.4144 -30.4144 -30.4134 -30.4134 -0.6642 -0.6642 -0.6493 -0.6493 -0.6347 -0.6347 -0.6224 -0.6224 -0.2582 -0.2582 -0.2056 -0.2056 -0.1984 -0.1984 -0.1043 -0.1043 -0.0921 -0.0921 -0.0599 -0.0599 4.0725 4.0725 8.9863 8.9863 10.1325 10.1325 10.6377 10.6377 11.7376 11.7376 12.2656 12.2656 14.6884 14.6884 15.1965 15.1965 16.4142 16.4142 17.8164 17.8164 18.1123 18.1123 19.1311 19.1311 19.7628 19.7629 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 0.1127 0.1127 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 ( 6435 PWs) bands (ev): -77.0102 -77.0102 -43.8950 -43.8950 -31.6874 -31.6874 -30.4151 -30.4151 -30.4134 -30.4134 -0.6524 -0.6524 -0.6428 -0.6428 -0.6329 -0.6329 -0.6184 -0.6184 -0.2464 -0.2464 -0.1998 -0.1998 -0.1968 -0.1968 -0.1155 -0.1155 -0.0971 -0.0971 -0.0892 -0.0892 4.3882 4.3882 8.4821 8.4821 10.2368 10.2368 10.7196 10.7196 11.8172 11.8172 12.2401 12.2401 13.6272 13.6272 16.2225 16.2225 16.3786 16.3786 16.8650 16.8650 18.5635 18.5635 18.5852 18.5852 18.7873 18.7873 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 ( 6423 PWs) bands (ev): -77.0102 -77.0102 -43.8949 -43.8949 -31.6873 -31.6873 -30.4149 -30.4149 -30.4137 -30.4137 -0.6631 -0.6631 -0.6454 -0.6454 -0.6323 -0.6323 -0.6213 -0.6213 -0.2526 -0.2526 -0.2062 -0.2062 -0.1909 -0.1909 -0.1169 -0.1169 -0.1073 -0.1073 -0.0554 -0.0554 4.3318 4.3318 8.7843 8.7843 10.2251 10.2251 10.6421 10.6421 11.5068 11.5068 12.3172 12.3172 14.0672 14.0672 15.5143 15.5143 15.8840 15.8840 16.5905 16.5905 18.9167 18.9167 19.4156 19.4156 19.5942 19.5942 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 ( 6430 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6871 -31.6871 -30.4156 -30.4156 -30.4142 -30.4142 -0.6653 -0.6653 -0.6497 -0.6497 -0.6329 -0.6329 -0.6157 -0.6157 -0.2476 -0.2476 -0.2078 -0.2078 -0.1776 -0.1776 -0.1511 -0.1511 -0.1062 -0.1062 -0.0411 -0.0411 4.7817 4.7817 8.6982 8.6982 10.2955 10.2955 10.7433 10.7433 10.9258 10.9258 12.3999 12.3999 13.7672 13.7672 14.5642 14.5642 14.6766 14.6766 16.3897 16.3897 18.8786 18.8786 20.4859 20.4859 20.6527 20.6527 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 0.9991 0.9991 0.2322 0.2322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6447 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6870 -31.6870 -30.4167 -30.4167 -30.4147 -30.4147 -0.6570 -0.6570 -0.6453 -0.6453 -0.6384 -0.6384 -0.6073 -0.6073 -0.2289 -0.2289 -0.2084 -0.2084 -0.1821 -0.1821 -0.1591 -0.1591 -0.1185 -0.1185 -0.0558 -0.0558 5.6688 5.6688 8.1686 8.1686 9.8917 9.8917 10.8412 10.8412 11.1103 11.1103 12.1589 12.1589 12.6869 12.6869 13.6680 13.6680 14.2317 14.2317 17.0801 17.0801 19.4593 19.4593 20.9977 20.9977 21.1707 21.1708 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 ( 6450 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6870 -31.6870 -30.4170 -30.4170 -30.4151 -30.4151 -0.6532 -0.6532 -0.6362 -0.6362 -0.6284 -0.6284 -0.6091 -0.6091 -0.2158 -0.2158 -0.1975 -0.1975 -0.1932 -0.1932 -0.1449 -0.1449 -0.1351 -0.1351 -0.0914 -0.0914 6.6406 6.6406 7.4003 7.4003 9.4769 9.4769 10.7293 10.7293 11.1549 11.1549 11.9677 11.9677 12.5255 12.5255 13.6398 13.6398 14.1101 14.1101 17.6744 17.6744 20.1497 20.1497 20.6481 20.6481 20.9831 20.9831 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 ( 6435 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6872 -31.6872 -30.4165 -30.4165 -30.4148 -30.4148 -0.6512 -0.6512 -0.6323 -0.6323 -0.6198 -0.6198 -0.6147 -0.6147 -0.2154 -0.2154 -0.1972 -0.1972 -0.1727 -0.1727 -0.1641 -0.1641 -0.1270 -0.1270 -0.1082 -0.1082 5.9376 5.9376 7.6935 7.6935 9.7579 9.7579 10.9888 10.9888 11.4371 11.4371 11.5396 11.5396 12.8276 12.8276 13.4813 13.4813 15.1753 15.1753 17.9622 17.9622 18.8075 18.8075 20.5354 20.5354 21.4879 21.4879 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 ( 6441 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4158 -30.4158 -30.4140 -30.4140 -0.6501 -0.6501 -0.6359 -0.6359 -0.6271 -0.6271 -0.6144 -0.6144 -0.2297 -0.2297 -0.2017 -0.2017 -0.1817 -0.1817 -0.1390 -0.1390 -0.1255 -0.1255 -0.0910 -0.0910 4.9517 4.9517 8.1014 8.1014 10.1348 10.1348 10.8951 10.8951 11.5604 11.5604 12.3928 12.3928 12.7967 12.7967 14.5544 14.5544 16.3544 16.3544 17.1906 17.1906 18.2645 18.2645 19.4383 19.4383 20.5554 20.5554 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 0.9996 0.9996 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 ( 6445 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6875 -31.6875 -30.4164 -30.4164 -30.4137 -30.4137 -0.6379 -0.6379 -0.6371 -0.6371 -0.6130 -0.6130 -0.6110 -0.6110 -0.2092 -0.2092 -0.1851 -0.1851 -0.1765 -0.1765 -0.1529 -0.1529 -0.1430 -0.1430 -0.1313 -0.1313 5.3900 5.3900 7.4120 7.4120 10.2520 10.2520 10.7957 10.7957 11.7135 11.7135 12.5376 12.5376 12.5609 12.5609 15.2378 15.2378 15.8000 15.8000 16.9521 16.9521 18.6790 18.6790 18.7495 18.7495 19.1165 19.1165 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 ( 6424 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4162 -30.4162 -30.4141 -30.4141 -0.6474 -0.6474 -0.6356 -0.6356 -0.6250 -0.6250 -0.6112 -0.6112 -0.2206 -0.2206 -0.2010 -0.2010 -0.1735 -0.1735 -0.1553 -0.1553 -0.1345 -0.1345 -0.0938 -0.0938 5.3125 5.3125 7.7987 7.7987 10.2363 10.2363 10.7718 10.7718 11.5505 11.5505 12.2144 12.2144 12.6590 12.6590 14.7223 14.7223 15.2697 15.2697 17.0933 17.0933 19.3303 19.3303 19.5947 19.5947 20.1798 20.1798 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 0.0104 0.0104 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 ( 6447 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6870 -31.6870 -30.4167 -30.4167 -30.4147 -30.4147 -0.6570 -0.6570 -0.6453 -0.6453 -0.6384 -0.6384 -0.6073 -0.6073 -0.2289 -0.2289 -0.2084 -0.2084 -0.1821 -0.1821 -0.1591 -0.1591 -0.1185 -0.1185 -0.0558 -0.0558 5.6688 5.6688 8.1686 8.1686 9.8917 9.8917 10.8412 10.8412 11.1103 11.1103 12.1589 12.1589 12.6869 12.6869 13.6680 13.6680 14.2317 14.2317 17.0801 17.0801 19.4593 19.4593 20.9977 20.9977 21.1708 21.1708 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 ( 6434 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6867 -31.6867 -30.4175 -30.4175 -30.4150 -30.4150 -0.6582 -0.6582 -0.6536 -0.6536 -0.6493 -0.6493 -0.6024 -0.6024 -0.2274 -0.2274 -0.2103 -0.2103 -0.1990 -0.1990 -0.1505 -0.1505 -0.1116 -0.1116 -0.0410 -0.0410 6.4036 6.4036 8.2148 8.2148 8.9123 8.9123 11.2187 11.2187 11.4949 11.4949 12.1994 12.1994 12.3987 12.3987 12.9351 12.9351 13.0469 13.0469 17.0492 17.0492 19.2976 19.2976 22.8324 22.8324 23.0616 23.0616 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 ( 6465 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6868 -31.6868 -30.4176 -30.4176 -30.4152 -30.4152 -0.6583 -0.6583 -0.6471 -0.6471 -0.6455 -0.6455 -0.6031 -0.6031 -0.2208 -0.2208 -0.2084 -0.2084 -0.2035 -0.2035 -0.1421 -0.1421 -0.1216 -0.1216 -0.0550 -0.0550 7.0705 7.0705 7.8875 7.8875 8.4897 8.4897 11.0173 11.0173 11.5233 11.5233 11.9179 11.9179 12.3370 12.3370 13.1368 13.1368 13.1578 13.1578 17.3509 17.3509 19.5838 19.5838 22.3076 22.3076 22.6476 22.6476 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 ( 6450 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6870 -31.6870 -30.4170 -30.4170 -30.4151 -30.4151 -0.6532 -0.6532 -0.6362 -0.6362 -0.6284 -0.6284 -0.6091 -0.6091 -0.2158 -0.2158 -0.1975 -0.1975 -0.1932 -0.1932 -0.1449 -0.1449 -0.1351 -0.1351 -0.0914 -0.0914 6.6406 6.6406 7.4003 7.4003 9.4769 9.4769 10.7293 10.7293 11.1549 11.1549 11.9677 11.9677 12.5255 12.5255 13.6398 13.6398 14.1101 14.1101 17.6744 17.6744 20.1497 20.1497 20.6481 20.6481 20.9831 20.9831 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 ( 6433 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6873 -31.6873 -30.4166 -30.4166 -30.4142 -30.4142 -0.6431 -0.6431 -0.6337 -0.6337 -0.6142 -0.6142 -0.6115 -0.6115 -0.2034 -0.2034 -0.1877 -0.1877 -0.1813 -0.1813 -0.1594 -0.1594 -0.1345 -0.1345 -0.1315 -0.1315 5.8840 5.8840 7.2485 7.2485 10.1528 10.1528 10.7920 10.7920 11.4290 11.4290 12.2321 12.2321 12.5975 12.5975 14.3251 14.3251 15.1584 15.1584 17.4094 17.4094 18.9456 18.9456 19.5408 19.5408 20.5321 20.5321 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 ( 6423 PWs) bands (ev): -77.0102 -77.0102 -43.8949 -43.8949 -31.6873 -31.6873 -30.4149 -30.4149 -30.4137 -30.4137 -0.6631 -0.6631 -0.6454 -0.6454 -0.6323 -0.6323 -0.6213 -0.6213 -0.2526 -0.2526 -0.2062 -0.2062 -0.1909 -0.1909 -0.1169 -0.1169 -0.1073 -0.1073 -0.0554 -0.0554 4.3318 4.3318 8.7843 8.7843 10.2251 10.2251 10.6421 10.6421 11.5068 11.5068 12.3172 12.3172 14.0672 14.0672 15.5143 15.5143 15.8840 15.8840 16.5905 16.5905 18.9167 18.9167 19.4156 19.4156 19.5942 19.5942 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 ( 6449 PWs) bands (ev): -77.0102 -77.0102 -43.8949 -43.8949 -31.6874 -31.6874 -30.4144 -30.4144 -30.4134 -30.4134 -0.6642 -0.6642 -0.6493 -0.6493 -0.6347 -0.6347 -0.6224 -0.6224 -0.2582 -0.2582 -0.2056 -0.2056 -0.1984 -0.1984 -0.1043 -0.1043 -0.0921 -0.0921 -0.0599 -0.0599 4.0725 4.0725 8.9863 8.9863 10.1325 10.1325 10.6377 10.6377 11.7376 11.7376 12.2656 12.2656 14.6884 14.6884 15.1965 15.1965 16.4142 16.4142 17.8164 17.8164 18.1123 18.1123 19.1311 19.1311 19.7628 19.7629 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 0.1127 0.1127 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 ( 6442 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6872 -31.6872 -30.4159 -30.4159 -30.4143 -30.4143 -0.6558 -0.6558 -0.6405 -0.6405 -0.6307 -0.6307 -0.6133 -0.6133 -0.2335 -0.2335 -0.2060 -0.2060 -0.1748 -0.1748 -0.1550 -0.1550 -0.1196 -0.1196 -0.0681 -0.0681 5.0766 5.0766 8.2813 8.2813 10.1378 10.1378 10.9593 10.9593 11.1276 11.1276 12.3398 12.3398 12.8716 12.8716 14.0851 14.0851 15.5613 15.5613 17.1463 17.1463 19.1183 19.1183 19.7065 19.7065 20.5956 20.5956 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 ( 6463 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6871 -31.6871 -30.4167 -30.4167 -30.4149 -30.4149 -0.6508 -0.6508 -0.6350 -0.6350 -0.6239 -0.6239 -0.6111 -0.6111 -0.2158 -0.2158 -0.1972 -0.1972 -0.1805 -0.1805 -0.1599 -0.1599 -0.1295 -0.1295 -0.0993 -0.0993 6.1241 6.1241 7.5731 7.5731 9.9821 9.9821 10.4654 10.4654 11.3328 11.3328 11.9532 11.9532 12.6314 12.6314 13.5942 13.5942 14.7958 14.7958 17.9604 17.9604 18.9274 18.9274 20.6619 20.6619 21.0923 21.0923 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 0.4124-0.2333 ( 6424 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4162 -30.4162 -30.4141 -30.4141 -0.6474 -0.6474 -0.6356 -0.6356 -0.6250 -0.6250 -0.6112 -0.6112 -0.2206 -0.2206 -0.2010 -0.2010 -0.1735 -0.1735 -0.1553 -0.1553 -0.1345 -0.1345 -0.0938 -0.0938 5.3125 5.3125 7.7987 7.7987 10.2363 10.2363 10.7718 10.7718 11.5505 11.5505 12.2144 12.2144 12.6590 12.6590 14.7223 14.7223 15.2697 15.2697 17.0933 17.0933 19.3303 19.3303 19.5947 19.5947 20.1798 20.1798 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 0.0104 0.0104 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 ( 6441 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6873 -31.6873 -30.4158 -30.4158 -30.4140 -30.4140 -0.6501 -0.6501 -0.6359 -0.6359 -0.6271 -0.6271 -0.6144 -0.6144 -0.2297 -0.2297 -0.2017 -0.2017 -0.1817 -0.1817 -0.1390 -0.1390 -0.1255 -0.1255 -0.0910 -0.0910 4.9517 4.9517 8.1014 8.1014 10.1348 10.1348 10.8951 10.8951 11.5604 11.5604 12.3928 12.3928 12.7967 12.7967 14.5544 14.5544 16.3544 16.3544 17.1906 17.1906 18.2645 18.2645 19.4383 19.4383 20.5554 20.5554 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 0.9996 0.9996 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 ( 6442 PWs) bands (ev): -77.0102 -77.0102 -43.8951 -43.8951 -31.6872 -31.6872 -30.4159 -30.4159 -30.4143 -30.4143 -0.6558 -0.6558 -0.6405 -0.6405 -0.6307 -0.6307 -0.6133 -0.6133 -0.2335 -0.2335 -0.2060 -0.2060 -0.1748 -0.1748 -0.1550 -0.1550 -0.1196 -0.1196 -0.0681 -0.0681 5.0766 5.0766 8.2813 8.2813 10.1378 10.1378 10.9593 10.9593 11.1276 11.1276 12.3398 12.3398 12.8716 12.8716 14.0851 14.0851 15.5613 15.5613 17.1463 17.1463 19.1183 19.1183 19.7065 19.7065 20.5956 20.5956 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 ( 6447 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6870 -31.6870 -30.4167 -30.4167 -30.4147 -30.4147 -0.6570 -0.6570 -0.6453 -0.6453 -0.6384 -0.6384 -0.6073 -0.6073 -0.2289 -0.2289 -0.2084 -0.2084 -0.1821 -0.1821 -0.1591 -0.1591 -0.1185 -0.1185 -0.0558 -0.0558 5.6688 5.6688 8.1686 8.1686 9.8917 9.8917 10.8412 10.8412 11.1103 11.1103 12.1589 12.1589 12.6869 12.6869 13.6680 13.6680 14.2317 14.2317 17.0801 17.0801 19.4593 19.4593 20.9977 20.9977 21.1708 21.1708 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 ( 6470 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6869 -31.6869 -30.4172 -30.4172 -30.4152 -30.4152 -0.6570 -0.6570 -0.6437 -0.6437 -0.6372 -0.6372 -0.6059 -0.6059 -0.2219 -0.2219 -0.2038 -0.2038 -0.1963 -0.1963 -0.1472 -0.1472 -0.1244 -0.1244 -0.0675 -0.0675 6.6134 6.6134 7.8882 7.8882 9.1589 9.1589 10.4116 10.4116 11.5929 11.5929 11.9156 11.9156 12.6227 12.6227 12.8812 12.8812 14.0250 14.0250 17.6062 17.6062 19.7697 19.7697 20.5609 20.5609 22.5496 22.5496 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 ( 6459 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6869 -31.6869 -30.4171 -30.4171 -30.4154 -30.4154 -0.6568 -0.6568 -0.6380 -0.6380 -0.6241 -0.6241 -0.6126 -0.6126 -0.2215 -0.2215 -0.1994 -0.1994 -0.1832 -0.1832 -0.1590 -0.1590 -0.1147 -0.1147 -0.0971 -0.0971 7.1753 7.1753 7.3861 7.3861 9.1714 9.1714 9.9918 9.9918 11.6582 11.6582 11.9206 11.9206 12.5149 12.5149 13.0361 13.0361 14.2624 14.2624 18.2714 18.2714 19.4713 19.4713 20.4609 20.4609 22.3067 22.3068 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 ( 6463 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6871 -31.6871 -30.4167 -30.4167 -30.4149 -30.4149 -0.6508 -0.6508 -0.6350 -0.6350 -0.6239 -0.6239 -0.6111 -0.6111 -0.2158 -0.2158 -0.1972 -0.1972 -0.1805 -0.1805 -0.1599 -0.1599 -0.1295 -0.1295 -0.0993 -0.0993 6.1241 6.1241 7.5731 7.5731 9.9821 9.9821 10.4654 10.4654 11.3328 11.3328 11.9532 11.9532 12.6314 12.6314 13.5942 13.5942 14.7958 14.7958 17.9604 17.9604 18.9274 18.9274 20.6619 20.6619 21.0923 21.0923 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 0.1166 ( 6433 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6873 -31.6873 -30.4166 -30.4166 -30.4142 -30.4142 -0.6431 -0.6431 -0.6337 -0.6337 -0.6142 -0.6142 -0.6115 -0.6115 -0.2034 -0.2034 -0.1877 -0.1877 -0.1813 -0.1813 -0.1594 -0.1594 -0.1345 -0.1345 -0.1315 -0.1315 5.8840 5.8840 7.2485 7.2485 10.1528 10.1528 10.7920 10.7920 11.4290 11.4290 12.2321 12.2321 12.5975 12.5975 14.3251 14.3251 15.1584 15.1584 17.4094 17.4094 18.9456 18.9456 19.5408 19.5408 20.5321 20.5321 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 ( 6463 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6871 -31.6871 -30.4167 -30.4167 -30.4149 -30.4149 -0.6508 -0.6508 -0.6350 -0.6350 -0.6239 -0.6239 -0.6111 -0.6111 -0.2158 -0.2158 -0.1972 -0.1972 -0.1805 -0.1805 -0.1599 -0.1599 -0.1295 -0.1295 -0.0993 -0.0993 6.1241 6.1241 7.5731 7.5731 9.9821 9.9821 10.4654 10.4654 11.3328 11.3328 11.9532 11.9532 12.6314 12.6314 13.5942 13.5942 14.7958 14.7958 17.9604 17.9604 18.9274 18.9274 20.6619 20.6619 21.0923 21.0923 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 0.6415 ( 6470 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6869 -31.6869 -30.4172 -30.4172 -30.4152 -30.4152 -0.6570 -0.6570 -0.6437 -0.6437 -0.6372 -0.6372 -0.6059 -0.6059 -0.2219 -0.2219 -0.2038 -0.2038 -0.1963 -0.1963 -0.1472 -0.1472 -0.1244 -0.1244 -0.0675 -0.0675 6.6134 6.6134 7.8882 7.8882 9.1589 9.1589 10.4116 10.4116 11.5929 11.5929 11.9156 11.9156 12.6227 12.6227 12.8812 12.8812 14.0250 14.0250 17.6062 17.6062 19.7697 19.7697 20.5609 20.5609 22.5496 22.5496 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 ( 6465 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6868 -31.6868 -30.4176 -30.4176 -30.4152 -30.4152 -0.6583 -0.6583 -0.6471 -0.6471 -0.6455 -0.6455 -0.6031 -0.6031 -0.2208 -0.2208 -0.2084 -0.2084 -0.2035 -0.2035 -0.1421 -0.1421 -0.1216 -0.1216 -0.0550 -0.0550 7.0705 7.0705 7.8875 7.8875 8.4897 8.4897 11.0173 11.0173 11.5233 11.5233 11.9179 11.9179 12.3370 12.3370 13.1368 13.1368 13.1578 13.1578 17.3509 17.3509 19.5838 19.5838 22.3076 22.3076 22.6476 22.6476 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 ( 6450 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6870 -31.6870 -30.4170 -30.4170 -30.4151 -30.4151 -0.6532 -0.6532 -0.6362 -0.6362 -0.6284 -0.6284 -0.6091 -0.6091 -0.2158 -0.2158 -0.1975 -0.1975 -0.1932 -0.1932 -0.1449 -0.1449 -0.1351 -0.1351 -0.0914 -0.0914 6.6406 6.6406 7.4003 7.4003 9.4769 9.4769 10.7293 10.7293 11.1549 11.1549 11.9677 11.9677 12.5255 12.5255 13.6398 13.6398 14.1101 14.1101 17.6744 17.6744 20.1497 20.1497 20.6481 20.6481 20.9831 20.9831 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 ( 6463 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6871 -31.6871 -30.4167 -30.4167 -30.4149 -30.4149 -0.6508 -0.6508 -0.6350 -0.6350 -0.6239 -0.6239 -0.6111 -0.6111 -0.2158 -0.2158 -0.1972 -0.1972 -0.1805 -0.1805 -0.1599 -0.1599 -0.1295 -0.1295 -0.0993 -0.0993 6.1241 6.1241 7.5731 7.5731 9.9821 9.9821 10.4654 10.4654 11.3328 11.3328 11.9532 11.9532 12.6314 12.6314 13.5942 13.5942 14.7958 14.7958 17.9604 17.9604 18.9274 18.9274 20.6619 20.6619 21.0923 21.0923 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 0.4082 ( 6435 PWs) bands (ev): -77.0102 -77.0102 -43.8952 -43.8952 -31.6872 -31.6872 -30.4165 -30.4165 -30.4148 -30.4148 -0.6512 -0.6512 -0.6323 -0.6323 -0.6198 -0.6198 -0.6147 -0.6147 -0.2154 -0.2154 -0.1972 -0.1972 -0.1727 -0.1727 -0.1641 -0.1641 -0.1270 -0.1270 -0.1082 -0.1082 5.9376 5.9376 7.6935 7.6935 9.7579 9.7579 10.9888 10.9888 11.4371 11.4371 11.5396 11.5396 12.8276 12.8276 13.4813 13.4813 15.1753 15.1753 17.9622 17.9622 18.8075 18.8075 20.5354 20.5354 21.4879 21.4879 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 ( 6459 PWs) bands (ev): -77.0102 -77.0102 -43.8953 -43.8953 -31.6869 -31.6869 -30.4171 -30.4171 -30.4154 -30.4154 -0.6568 -0.6568 -0.6380 -0.6380 -0.6241 -0.6241 -0.6126 -0.6126 -0.2215 -0.2215 -0.1994 -0.1994 -0.1832 -0.1832 -0.1590 -0.1590 -0.1147 -0.1147 -0.0971 -0.0971 7.1753 7.1753 7.3861 7.3861 9.1714 9.1714 9.9918 9.9918 11.6582 11.6582 11.9206 11.9206 12.5149 12.5149 13.0361 13.0361 14.2624 14.2624 18.2714 18.2714 19.4713 19.4713 20.4609 20.4609 22.3067 22.3068 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 14.6603 ev ! total energy = -582.29277367 Ry Harris-Foulkes estimate = -582.29277368 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.41784465 Ry hartree contribution = 160.10879533 Ry xc contribution = -129.20913345 Ry ewald contribution = -372.77453759 Ry smearing contrib. (-TS) = -0.00005331 Ry convergence has been achieved in 7 iterations Writing output data file LiGa2Ir.save init_run : 2.65s CPU 2.77s WALL ( 1 calls) electrons : 54.66s CPU 55.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.37s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.74s CPU 46.34s WALL ( 8 calls) sum_band : 8.44s CPU 8.49s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.47s CPU 0.49s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 748 calls) cegterg : 43.62s CPU 44.14s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.18s WALL ( 352 calls) addusdens : 0.30s CPU 0.30s WALL ( 8 calls) Called by *egterg: h_psi : 34.33s CPU 34.66s WALL ( 1254 calls) s_psi : 1.12s CPU 1.23s WALL ( 1254 calls) g_psi : 0.10s CPU 0.07s WALL ( 858 calls) cdiaghg : 6.10s CPU 6.24s WALL ( 1166 calls) cegterg:over : 1.11s CPU 1.18s WALL ( 858 calls) cegterg:upda : 1.10s CPU 0.99s WALL ( 858 calls) cegterg:last : 0.40s CPU 0.43s WALL ( 352 calls) cdiaghg:chol : 0.42s CPU 0.38s WALL ( 1166 calls) cdiaghg:inve : 0.22s CPU 0.22s WALL ( 1166 calls) cdiaghg:para : 0.40s CPU 0.35s WALL ( 2332 calls) Called by h_psi: h_psi:vloc : 31.18s CPU 31.66s WALL ( 1254 calls) h_psi:vnl : 2.98s CPU 2.86s WALL ( 1254 calls) add_vuspsi : 1.41s CPU 1.40s WALL ( 1254 calls) General routines calbec : 2.02s CPU 1.91s WALL ( 1606 calls) fft : 0.03s CPU 0.04s WALL ( 154 calls) fftw : 35.26s CPU 35.94s WALL ( 243796 calls) Parallel routines fft_scatter : 11.42s CPU 11.36s WALL ( 243950 calls) PWSCF : 1m 2.17s CPU 1m 4.55s WALL This run was terminated on: 18:27:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=