Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:31: 7 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 51 51 14 1453 1453 216 Max 52 52 15 1456 1456 220 Sum 1843 1843 517 52345 52345 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.0695 a.u. unit-cell volume = 371.5623 (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)= 8.069542 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: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 378, 44) NL pseudopotentials 0.28 Mb ( 189, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1455) G-vector shells 0.00 Mb ( 391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 378, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.98792, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.2 secs total energy = -425.98966004 Ry Harris-Foulkes estimate = -426.08352174 Ry estimated scf accuracy < 0.11625927 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.8 total cpu time spent up to now is 21.1 secs total energy = -425.95717672 Ry Harris-Foulkes estimate = -426.13812039 Ry estimated scf accuracy < 0.51621480 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.3 total cpu time spent up to now is 26.4 secs total energy = -426.04538001 Ry Harris-Foulkes estimate = -426.05347223 Ry estimated scf accuracy < 0.02089695 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 2.1 total cpu time spent up to now is 31.6 secs total energy = -426.04922456 Ry Harris-Foulkes estimate = -426.04945420 Ry estimated scf accuracy < 0.00048939 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 37.0 secs total energy = -426.04933028 Ry Harris-Foulkes estimate = -426.04933191 Ry estimated scf accuracy < 0.00001460 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.6 total cpu time spent up to now is 42.5 secs total energy = -426.04933270 Ry Harris-Foulkes estimate = -426.04933275 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 48.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6567 PWs) bands (ev): -80.3081 -80.3081 -47.1807 -47.1807 -34.3066 -34.3066 -34.2803 -34.2803 -33.6791 -33.6791 -33.6791 -33.6791 -4.3662 -4.3662 -4.3662 -4.3662 -3.9128 -3.9128 -3.9048 -3.9048 -3.9048 -3.9048 2.2537 2.2537 7.9072 7.9072 7.9072 7.9072 8.6165 8.6165 9.2230 9.2230 9.2230 9.2230 12.6465 12.6465 13.1180 13.1180 13.1180 13.1180 14.3972 14.3972 17.4147 17.4148 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 ( 6552 PWs) bands (ev): -80.3081 -80.3081 -47.1808 -47.1808 -34.3077 -34.3077 -34.2816 -34.2816 -33.6792 -33.6792 -33.6769 -33.6769 -4.3648 -4.3648 -4.3633 -4.3633 -3.9103 -3.9103 -3.9037 -3.9037 -3.9017 -3.9017 2.4734 2.4734 7.8737 7.8737 7.8802 7.8802 8.6130 8.6130 8.9512 8.9512 9.1582 9.1582 11.3841 11.3841 13.2240 13.2240 13.4346 13.4346 15.6540 15.6540 16.5804 16.5804 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 ( 6552 PWs) bands (ev): -80.3081 -80.3081 -47.1810 -47.1810 -34.3086 -34.3086 -34.2862 -34.2862 -33.6796 -33.6796 -33.6721 -33.6721 -4.3619 -4.3619 -4.3570 -4.3570 -3.9064 -3.9064 -3.8996 -3.8996 -3.8946 -3.8946 3.1213 3.1213 7.3604 7.3604 7.6987 7.6987 8.3233 8.3233 8.7622 8.7622 9.2392 9.2392 10.0529 10.0529 13.8741 13.8741 14.0234 14.0234 15.4407 15.4408 15.9995 16.0349 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 ( 6520 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3071 -34.3071 -34.2920 -34.2920 -33.6799 -33.6799 -33.6682 -33.6682 -4.3595 -4.3595 -4.3519 -4.3519 -3.9046 -3.9046 -3.8950 -3.8950 -3.8888 -3.8888 4.0885 4.0885 6.0577 6.0577 7.5102 7.5102 7.9847 7.9847 8.8616 8.8616 9.4630 9.4630 9.8270 9.8270 13.8917 13.8917 14.4045 14.4045 15.1452 15.1452 15.2509 15.2510 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 ( 6552 PWs) bands (ev): -80.3081 -80.3081 -47.1808 -47.1808 -34.3077 -34.3077 -34.2816 -34.2816 -33.6792 -33.6792 -33.6769 -33.6769 -4.3648 -4.3648 -4.3633 -4.3633 -3.9103 -3.9103 -3.9037 -3.9037 -3.9017 -3.9017 2.4734 2.4734 7.8737 7.8737 7.8802 7.8802 8.6130 8.6130 8.9512 8.9512 9.1582 9.1582 11.3841 11.3841 13.2240 13.2240 13.4346 13.4346 15.6540 15.6540 16.5804 16.5804 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 ( 6555 PWs) bands (ev): -80.3081 -80.3081 -47.1808 -47.1808 -34.3082 -34.3082 -34.2818 -34.2818 -33.6794 -33.6794 -33.6760 -33.6760 -4.3646 -4.3646 -4.3627 -4.3627 -3.9097 -3.9097 -3.9027 -3.9027 -3.9017 -3.9017 2.5376 2.5376 7.8511 7.8511 7.9355 7.9355 8.6319 8.6319 8.7112 8.7112 9.2800 9.2800 12.0414 12.0414 12.3882 12.3882 12.8083 12.8083 15.7232 15.7232 16.8918 16.8918 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 ( 6550 PWs) bands (ev): -80.3081 -80.3081 -47.1809 -47.1809 -34.3095 -34.3095 -34.2850 -34.2850 -33.6794 -33.6794 -33.6724 -33.6724 -4.3622 -4.3622 -4.3584 -4.3584 -3.9062 -3.9062 -3.9005 -3.9005 -3.8966 -3.8966 3.0125 3.0125 7.5465 7.5465 7.8832 7.8832 8.3752 8.3752 8.7231 8.7231 9.3154 9.3154 10.5185 10.5185 12.4077 12.4077 13.4820 13.4820 14.6829 14.6829 16.8983 16.8983 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 ( 6565 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3083 -34.3083 -34.2910 -34.2910 -33.6789 -33.6789 -33.6689 -33.6689 -4.3596 -4.3596 -4.3537 -4.3537 -3.9037 -3.9037 -3.8965 -3.8965 -3.8912 -3.8912 3.8260 3.8260 6.6021 6.6021 7.6684 7.6684 8.1433 8.1433 8.8325 8.8325 9.4095 9.4095 9.8110 9.8110 12.5367 12.5367 13.4409 13.4409 14.4880 14.4880 16.7651 16.7652 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 ( 6553 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3062 -34.3062 -34.2946 -34.2946 -33.6785 -33.6785 -33.6681 -33.6681 -4.3588 -4.3588 -4.3520 -4.3520 -3.9031 -3.9031 -3.8946 -3.8946 -3.8895 -3.8895 4.3430 4.3430 5.9364 5.9364 7.5906 7.5906 8.0351 8.0351 8.8684 8.8684 9.4742 9.4742 9.7887 9.7887 12.4462 12.4462 13.3112 13.3112 14.9450 14.9450 16.4486 16.4486 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 ( 6558 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3082 -34.3082 -34.2897 -34.2897 -33.6786 -33.6786 -33.6705 -33.6705 -4.3603 -4.3603 -4.3546 -4.3546 -3.9040 -3.9040 -3.8980 -3.8980 -3.8921 -3.8921 3.5632 3.5632 6.8652 6.8652 7.7303 7.7303 8.1452 8.1452 8.8093 8.8093 9.4057 9.4057 9.9582 9.9582 12.0959 12.0959 14.3812 14.3812 15.2473 15.2473 15.9855 15.9855 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 ( 6539 PWs) bands (ev): -80.3081 -80.3081 -47.1809 -47.1809 -34.3087 -34.3087 -34.2841 -34.2841 -33.6790 -33.6790 -33.6742 -33.6742 -4.3630 -4.3630 -4.3597 -4.3597 -3.9072 -3.9072 -3.9021 -3.9021 -3.8976 -3.8976 2.8274 2.8274 7.6548 7.6548 7.8890 7.8890 8.4438 8.4438 8.7034 8.7034 9.2588 9.2588 10.7610 10.7610 12.2642 12.2642 14.4743 14.4743 15.6715 15.6715 16.3995 16.3996 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 ( 6552 PWs) bands (ev): -80.3081 -80.3081 -47.1810 -47.1810 -34.3086 -34.3086 -34.2862 -34.2862 -33.6796 -33.6796 -33.6721 -33.6721 -4.3619 -4.3619 -4.3570 -4.3570 -3.9064 -3.9064 -3.8996 -3.8996 -3.8946 -3.8946 3.1213 3.1213 7.3604 7.3604 7.6987 7.6987 8.3233 8.3233 8.7622 8.7622 9.2392 9.2392 10.0529 10.0529 13.8741 13.8741 14.0234 14.0234 15.4407 15.4408 16.0005 16.0349 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 ( 6550 PWs) bands (ev): -80.3081 -80.3081 -47.1809 -47.1809 -34.3095 -34.3095 -34.2850 -34.2850 -33.6794 -33.6794 -33.6724 -33.6724 -4.3622 -4.3622 -4.3584 -4.3584 -3.9062 -3.9062 -3.9005 -3.9005 -3.8966 -3.8966 3.0125 3.0125 7.5465 7.5465 7.8832 7.8832 8.3752 8.3752 8.7231 8.7231 9.3154 9.3154 10.5185 10.5185 12.4077 12.4077 13.4820 13.4820 14.6829 14.6829 16.8983 16.8983 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 ( 6534 PWs) bands (ev): -80.3081 -80.3081 -47.1810 -47.1810 -34.3118 -34.3118 -34.2855 -34.2855 -33.6803 -33.6803 -33.6693 -33.6693 -4.3611 -4.3611 -4.3578 -4.3578 -3.9052 -3.9052 -3.8990 -3.8990 -3.8962 -3.8962 3.2391 3.2391 7.5202 7.5202 8.0267 8.0267 8.4224 8.4224 8.7859 8.7859 9.4202 9.4202 11.1400 11.1400 11.5502 11.5502 11.6887 11.6887 13.1849 13.1849 18.0635 18.0641 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 ( 6538 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3118 -34.3118 -34.2892 -34.2892 -33.6796 -33.6796 -33.6668 -33.6668 -4.3591 -4.3591 -4.3560 -4.3560 -3.9028 -3.9028 -3.8988 -3.8988 -3.8922 -3.8922 3.7311 3.7311 7.2772 7.2772 7.9792 7.9792 8.4651 8.4651 8.9162 8.9162 9.4175 9.4175 9.8500 9.8500 11.1022 11.1022 11.9538 11.9538 12.9050 12.9050 18.4299 18.4299 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 ( 6566 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3078 -34.3078 -34.2952 -34.2952 -33.6775 -33.6775 -33.6673 -33.6673 -4.3578 -4.3578 -4.3541 -4.3541 -3.9015 -3.9015 -3.8960 -3.8960 -3.8912 -3.8912 4.2527 4.2527 6.6380 6.6380 7.8538 7.8538 8.2524 8.2524 8.8450 8.8450 9.3134 9.3134 9.8056 9.8056 11.0239 11.0239 11.8247 11.8247 14.1197 14.1197 18.2741 18.2741 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 ( 6559 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3060 -34.3060 -34.2956 -34.2956 -33.6766 -33.6766 -33.6694 -33.6694 -4.3585 -4.3585 -4.3533 -4.3533 -3.9016 -3.9016 -3.8959 -3.8959 -3.8915 -3.8915 4.1687 4.1687 6.3845 6.3845 7.8251 7.8251 8.0967 8.0967 8.9452 8.9452 9.3088 9.3088 10.0985 10.0985 10.8034 10.8034 12.9926 12.9926 14.8992 14.8992 17.8895 17.8896 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 ( 6558 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3082 -34.3082 -34.2897 -34.2897 -33.6786 -33.6786 -33.6705 -33.6705 -4.3603 -4.3603 -4.3546 -4.3546 -3.9040 -3.9040 -3.8980 -3.8980 -3.8921 -3.8921 3.5632 3.5632 6.8652 6.8652 7.7303 7.7303 8.1452 8.1452 8.8093 8.8093 9.4057 9.4057 9.9582 9.9582 12.0959 12.0959 14.3812 14.3812 15.2473 15.2473 15.9855 15.9855 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 ( 6520 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3071 -34.3071 -34.2920 -34.2920 -33.6799 -33.6799 -33.6682 -33.6682 -4.3595 -4.3595 -4.3519 -4.3519 -3.9046 -3.9046 -3.8950 -3.8950 -3.8888 -3.8888 4.0885 4.0885 6.0577 6.0577 7.5102 7.5102 7.9847 7.9847 8.8616 8.8616 9.4630 9.4630 9.8270 9.8270 13.8917 13.8917 14.4045 14.4045 15.1452 15.1452 15.2509 15.2509 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 ( 6565 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3083 -34.3083 -34.2910 -34.2910 -33.6789 -33.6789 -33.6689 -33.6689 -4.3596 -4.3596 -4.3537 -4.3537 -3.9037 -3.9037 -3.8965 -3.8965 -3.8912 -3.8912 3.8260 3.8260 6.6021 6.6021 7.6684 7.6684 8.1433 8.1433 8.8325 8.8325 9.4095 9.4095 9.8110 9.8110 12.5367 12.5367 13.4409 13.4409 14.4880 14.4880 16.7651 16.7652 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 ( 6538 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3118 -34.3118 -34.2892 -34.2892 -33.6796 -33.6796 -33.6668 -33.6668 -4.3591 -4.3591 -4.3560 -4.3560 -3.9028 -3.9028 -3.8988 -3.8988 -3.8922 -3.8922 3.7311 3.7311 7.2772 7.2772 7.9792 7.9792 8.4651 8.4651 8.9162 8.9162 9.4175 9.4175 9.8500 9.8500 11.1022 11.1022 11.9538 11.9538 12.9050 12.9050 18.4299 18.4299 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 ( 6558 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3146 -34.3146 -34.2884 -34.2884 -33.6809 -33.6809 -33.6639 -33.6639 -4.3585 -4.3585 -4.3570 -4.3570 -3.9029 -3.9029 -3.9007 -3.9007 -3.8902 -3.8902 3.8032 3.8032 7.8722 7.8722 8.1141 8.1141 8.8981 8.8981 9.2511 9.2511 9.5884 9.5884 9.7008 9.7008 10.1676 10.1676 10.3843 10.3843 12.0119 12.0119 18.7841 18.7841 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 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6561 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3129 -34.3129 -34.2910 -34.2910 -33.6797 -33.6797 -33.6643 -33.6643 -4.3575 -4.3575 -4.3565 -4.3565 -3.9017 -3.9017 -3.8999 -3.8999 -3.8899 -3.8899 4.0027 4.0027 7.8636 7.8636 8.1657 8.1657 8.3994 8.3994 8.9866 8.9866 9.1527 9.1527 9.7818 9.7818 10.3330 10.3330 10.5954 10.5954 12.6933 12.6933 18.7483 18.7483 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 0.5012 0.5012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6566 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3078 -34.3078 -34.2952 -34.2952 -33.6775 -33.6775 -33.6673 -33.6673 -4.3578 -4.3578 -4.3541 -4.3541 -3.9015 -3.9015 -3.8960 -3.8960 -3.8912 -3.8912 4.2527 4.2527 6.6380 6.6380 7.8538 7.8538 8.2524 8.2524 8.8450 8.8450 9.3134 9.3134 9.8056 9.8056 11.0239 11.0239 11.8247 11.8247 14.1197 14.1197 18.2741 18.2741 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 ( 6553 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3062 -34.3062 -34.2946 -34.2946 -33.6785 -33.6785 -33.6681 -33.6681 -4.3588 -4.3588 -4.3520 -4.3520 -3.9031 -3.9031 -3.8946 -3.8946 -3.8895 -3.8895 4.3430 4.3430 5.9364 5.9364 7.5906 7.5906 8.0351 8.0351 8.8684 8.8684 9.4742 9.4742 9.7887 9.7887 12.4462 12.4462 13.3112 13.3112 14.9450 14.9450 16.4486 16.4486 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 ( 6550 PWs) bands (ev): -80.3081 -80.3081 -47.1809 -47.1809 -34.3095 -34.3095 -34.2850 -34.2850 -33.6794 -33.6794 -33.6724 -33.6724 -4.3622 -4.3622 -4.3584 -4.3584 -3.9062 -3.9062 -3.9005 -3.9005 -3.8966 -3.8966 3.0125 3.0125 7.5465 7.5465 7.8832 7.8832 8.3752 8.3752 8.7231 8.7231 9.3154 9.3154 10.5185 10.5185 12.4077 12.4077 13.4820 13.4820 14.6829 14.6829 16.8983 16.8983 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 ( 6539 PWs) bands (ev): -80.3081 -80.3081 -47.1809 -47.1809 -34.3087 -34.3087 -34.2841 -34.2841 -33.6790 -33.6790 -33.6742 -33.6742 -4.3630 -4.3630 -4.3597 -4.3597 -3.9072 -3.9072 -3.9021 -3.9021 -3.8976 -3.8976 2.8274 2.8274 7.6548 7.6548 7.8890 7.8890 8.4438 8.4438 8.7034 8.7034 9.2588 9.2588 10.7610 10.7610 12.2642 12.2642 14.4743 14.4743 15.6715 15.6715 16.3996 16.3996 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 ( 6535 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3097 -34.3097 -34.2889 -34.2889 -33.6787 -33.6787 -33.6697 -33.6697 -4.3601 -4.3601 -4.3557 -4.3557 -3.9033 -3.9033 -3.8987 -3.8987 -3.8933 -3.8933 3.5357 3.5357 7.0984 7.0984 7.9013 7.9013 8.2240 8.2240 8.8215 8.8215 9.4437 9.4437 10.1563 10.1563 11.2833 11.2833 13.2484 13.2484 14.3461 14.3461 16.7521 16.7521 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 ( 6557 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3070 -34.3070 -34.2950 -34.2950 -33.6773 -33.6773 -33.6684 -33.6684 -4.3583 -4.3583 -4.3536 -4.3536 -3.9019 -3.9019 -3.8955 -3.8955 -3.8915 -3.8915 4.1937 4.1937 6.4612 6.4612 7.7946 7.7946 8.1715 8.1715 8.8947 8.8947 9.3957 9.3957 9.8209 9.8209 11.2377 11.2377 12.2045 12.2045 15.2740 15.2740 16.5194 16.5194 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 ( 6565 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3083 -34.3083 -34.2910 -34.2910 -33.6789 -33.6789 -33.6689 -33.6689 -4.3596 -4.3596 -4.3537 -4.3537 -3.9037 -3.9037 -3.8965 -3.8965 -3.8912 -3.8912 3.8260 3.8260 6.6021 6.6021 7.6684 7.6684 8.1433 8.1433 8.8325 8.8325 9.4095 9.4095 9.8110 9.8110 12.5367 12.5367 13.4409 13.4409 14.4880 14.4880 16.7651 16.7651 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 ( 6558 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3082 -34.3082 -34.2897 -34.2897 -33.6786 -33.6786 -33.6705 -33.6705 -4.3603 -4.3603 -4.3546 -4.3546 -3.9040 -3.9040 -3.8980 -3.8980 -3.8921 -3.8921 3.5632 3.5632 6.8652 6.8652 7.7303 7.7303 8.1452 8.1452 8.8093 8.8093 9.4057 9.4057 9.9582 9.9582 12.0959 12.0959 14.3812 14.3812 15.2473 15.2473 15.9855 15.9855 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 ( 6535 PWs) bands (ev): -80.3081 -80.3081 -47.1811 -47.1811 -34.3097 -34.3097 -34.2889 -34.2889 -33.6787 -33.6787 -33.6697 -33.6697 -4.3601 -4.3601 -4.3557 -4.3557 -3.9033 -3.9033 -3.8987 -3.8987 -3.8933 -3.8933 3.5357 3.5357 7.0984 7.0984 7.9013 7.9013 8.2240 8.2240 8.8215 8.8215 9.4437 9.4437 10.1563 10.1563 11.2833 11.2833 13.2484 13.2484 14.3461 14.3461 16.7521 16.7521 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 ( 6538 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3118 -34.3118 -34.2892 -34.2892 -33.6796 -33.6796 -33.6668 -33.6668 -4.3591 -4.3591 -4.3560 -4.3560 -3.9028 -3.9028 -3.8988 -3.8988 -3.8922 -3.8922 3.7311 3.7311 7.2772 7.2772 7.9792 7.9792 8.4651 8.4651 8.9162 8.9162 9.4175 9.4175 9.8500 9.8500 11.1022 11.1022 11.9538 11.9538 12.9050 12.9050 18.4299 18.4299 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 ( 6587 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3108 -34.3108 -34.2925 -34.2925 -33.6786 -33.6786 -33.6659 -33.6659 -4.3577 -4.3577 -4.3556 -4.3556 -3.9017 -3.9017 -3.8981 -3.8981 -3.8910 -3.8910 4.0549 4.0549 7.2864 7.2864 8.0199 8.0199 8.3289 8.3289 9.0402 9.0402 9.3777 9.3777 9.8668 9.8668 10.1973 10.1973 11.1287 11.1287 13.6705 13.6705 18.3700 18.3700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6582 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3069 -34.3069 -34.2969 -34.2969 -33.6767 -33.6767 -33.6675 -33.6675 -4.3574 -4.3574 -4.3545 -4.3545 -3.9015 -3.9015 -3.8950 -3.8950 -3.8922 -3.8922 4.3032 4.3032 6.7929 6.7929 7.9811 7.9811 8.1805 8.1805 9.0191 9.0191 9.2930 9.2930 9.9518 9.9518 10.3074 10.3074 11.1633 11.1633 15.1286 15.1286 17.1662 17.1662 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 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6557 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3070 -34.3070 -34.2950 -34.2950 -33.6773 -33.6773 -33.6684 -33.6684 -4.3583 -4.3583 -4.3536 -4.3536 -3.9019 -3.9019 -3.8955 -3.8955 -3.8915 -3.8915 4.1937 4.1937 6.4612 6.4612 7.7946 7.7946 8.1715 8.1715 8.8947 8.8947 9.3957 9.3957 9.8209 9.8209 11.2377 11.2377 12.2045 12.2045 15.2740 15.2740 16.5194 16.5194 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 ( 6553 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3062 -34.3062 -34.2946 -34.2946 -33.6785 -33.6785 -33.6681 -33.6681 -4.3588 -4.3588 -4.3520 -4.3520 -3.9031 -3.9031 -3.8946 -3.8946 -3.8895 -3.8895 4.3430 4.3430 5.9364 5.9364 7.5906 7.5906 8.0351 8.0351 8.8684 8.8684 9.4742 9.4742 9.7887 9.7887 12.4462 12.4462 13.3112 13.3112 14.9450 14.9450 16.4486 16.4486 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 ( 6557 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3070 -34.3070 -34.2950 -34.2950 -33.6773 -33.6773 -33.6684 -33.6684 -4.3583 -4.3583 -4.3536 -4.3536 -3.9019 -3.9019 -3.8955 -3.8955 -3.8915 -3.8915 4.1937 4.1937 6.4611 6.4611 7.7946 7.7946 8.1715 8.1715 8.8947 8.8947 9.3957 9.3957 9.8209 9.8209 11.2377 11.2377 12.2045 12.2045 15.2740 15.2740 16.5194 16.5194 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 ( 6587 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3108 -34.3108 -34.2925 -34.2925 -33.6786 -33.6786 -33.6659 -33.6659 -4.3577 -4.3577 -4.3556 -4.3556 -3.9017 -3.9017 -3.8981 -3.8981 -3.8910 -3.8910 4.0549 4.0549 7.2864 7.2864 8.0199 8.0199 8.3289 8.3289 9.0402 9.0402 9.3777 9.3777 9.8668 9.8668 10.1973 10.1973 11.1287 11.1287 13.6705 13.6705 18.3700 18.3700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6561 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3129 -34.3129 -34.2910 -34.2910 -33.6797 -33.6797 -33.6643 -33.6643 -4.3575 -4.3575 -4.3565 -4.3565 -3.9017 -3.9017 -3.8999 -3.8999 -3.8899 -3.8899 4.0027 4.0027 7.8636 7.8636 8.1657 8.1657 8.3994 8.3994 8.9866 8.9866 9.1527 9.1527 9.7818 9.7818 10.3330 10.3330 10.5954 10.5954 12.6933 12.6933 18.7483 18.7483 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 0.5012 0.5012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6566 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3078 -34.3078 -34.2952 -34.2952 -33.6775 -33.6775 -33.6673 -33.6673 -4.3578 -4.3578 -4.3541 -4.3541 -3.9015 -3.9015 -3.8960 -3.8960 -3.8912 -3.8912 4.2527 4.2527 6.6380 6.6380 7.8538 7.8538 8.2524 8.2524 8.8450 8.8450 9.3134 9.3134 9.8056 9.8056 11.0239 11.0239 11.8247 11.8247 14.1197 14.1197 18.2741 18.2741 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 ( 6557 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3070 -34.3070 -34.2950 -34.2950 -33.6773 -33.6773 -33.6684 -33.6684 -4.3583 -4.3583 -4.3536 -4.3536 -3.9019 -3.9019 -3.8955 -3.8955 -3.8915 -3.8915 4.1937 4.1937 6.4611 6.4611 7.7946 7.7946 8.1715 8.1715 8.8947 8.8947 9.3957 9.3957 9.8209 9.8209 11.2377 11.2377 12.2045 12.2045 15.2740 15.2740 16.5194 16.5194 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 ( 6559 PWs) bands (ev): -80.3081 -80.3081 -47.1812 -47.1812 -34.3060 -34.3060 -34.2956 -34.2956 -33.6766 -33.6766 -33.6694 -33.6694 -4.3585 -4.3585 -4.3533 -4.3533 -3.9016 -3.9016 -3.8959 -3.8959 -3.8915 -3.8915 4.1687 4.1687 6.3845 6.3845 7.8251 7.8251 8.0967 8.0967 8.9452 8.9452 9.3088 9.3088 10.0985 10.0985 10.8034 10.8034 12.9926 12.9926 14.8992 14.8992 17.8895 17.8896 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 ( 6582 PWs) bands (ev): -80.3081 -80.3081 -47.1813 -47.1813 -34.3069 -34.3069 -34.2969 -34.2969 -33.6767 -33.6767 -33.6675 -33.6675 -4.3574 -4.3574 -4.3545 -4.3545 -3.9015 -3.9015 -3.8950 -3.8950 -3.8922 -3.8922 4.3032 4.3032 6.7929 6.7929 7.9811 7.9811 8.1805 8.1805 9.0191 9.0191 9.2930 9.2930 9.9518 9.9518 10.3074 10.3074 11.1633 11.1633 15.1286 15.1286 17.1662 17.1662 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 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3331 ev ! total energy = -426.04933276 Ry Harris-Foulkes estimate = -426.04933276 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.14054653 Ry hartree contribution = 114.59997923 Ry xc contribution = -89.05001570 Ry ewald contribution = -260.45864299 Ry smearing contrib. (-TS) = -0.00010677 Ry convergence has been achieved in 7 iterations Writing output data file Li2GaIr.save init_run : 2.42s CPU 2.53s WALL ( 1 calls) electrons : 43.08s CPU 43.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.04s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.79s CPU 36.26s WALL ( 8 calls) sum_band : 6.85s CPU 6.92s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.03s WALL ( 8 calls) newd : 0.42s CPU 0.44s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 748 calls) cegterg : 34.28s CPU 34.57s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.85s WALL ( 352 calls) addusdens : 0.31s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 26.96s CPU 27.25s WALL ( 1348 calls) s_psi : 1.06s CPU 1.09s WALL ( 1348 calls) g_psi : 0.06s CPU 0.05s WALL ( 952 calls) cdiaghg : 5.08s CPU 5.09s WALL ( 1260 calls) cegterg:over : 0.78s CPU 0.80s WALL ( 952 calls) cegterg:upda : 0.68s CPU 0.75s WALL ( 952 calls) cegterg:last : 0.31s CPU 0.29s WALL ( 352 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 1260 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 1260 calls) cdiaghg:para : 0.34s CPU 0.30s WALL ( 2520 calls) Called by h_psi: h_psi:vloc : 24.92s CPU 25.25s WALL ( 1348 calls) h_psi:vnl : 1.99s CPU 1.92s WALL ( 1348 calls) add_vuspsi : 0.91s CPU 0.92s WALL ( 1348 calls) General routines calbec : 1.37s CPU 1.29s WALL ( 1700 calls) fft : 0.04s CPU 0.05s WALL ( 154 calls) fftw : 28.47s CPU 28.90s WALL ( 193804 calls) Parallel routines fft_scatter : 8.90s CPU 9.16s WALL ( 193958 calls) PWSCF : 49.75s CPU 51.97s WALL This run was terminated on: 18:31:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=