Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:39:39 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 61 61 17 1874 1874 278 Max 62 62 18 1878 1878 282 Sum 2197 2197 613 67529 67529 10081 bravais-lattice index = 14 lattice parameter (alat) = 8.7777 a.u. unit-cell volume = 478.2272 (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)= 8.777748 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Mg 10.00 24.30500 Mg( 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: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 488, 44) NL pseudopotentials 0.28 Mb ( 244, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 488, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.10 Mb ( 76, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 35.99083, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.9 total cpu time spent up to now is 16.5 secs total energy = -439.35611073 Ry Harris-Foulkes estimate = -439.37366583 Ry estimated scf accuracy < 0.03941302 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.1 secs total energy = -439.36111954 Ry Harris-Foulkes estimate = -439.36298068 Ry estimated scf accuracy < 0.00370222 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 2.8 total cpu time spent up to now is 27.9 secs total energy = -439.36178803 Ry Harris-Foulkes estimate = -439.36211706 Ry estimated scf accuracy < 0.00057768 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.5 total cpu time spent up to now is 34.2 secs total energy = -439.36194134 Ry Harris-Foulkes estimate = -439.36200282 Ry estimated scf accuracy < 0.00011763 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 39.9 secs total energy = -439.36196841 Ry Harris-Foulkes estimate = -439.36196876 Ry estimated scf accuracy < 0.00000101 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.5 total cpu time spent up to now is 46.6 secs total energy = -439.36196898 Ry Harris-Foulkes estimate = -439.36196898 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 2.1 total cpu time spent up to now is 52.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -69.1399 -69.1399 -69.1380 -69.1380 -39.9442 -39.9442 -36.0978 -36.0978 -36.0879 -36.0879 -35.8101 -35.8101 -35.8101 -35.8101 -35.7999 -35.7999 -35.7999 -35.7999 -7.9050 -7.9050 -7.9050 -7.9050 -7.4562 -7.4562 -7.4393 -7.4393 -7.4393 -7.4393 -1.7102 -1.7102 7.2681 7.2681 7.3813 7.3813 7.3813 7.3813 8.8063 8.8063 9.1439 9.1439 9.1552 9.1552 9.1552 9.1553 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 0.0000 0.0000 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 ( 8432 PWs) bands (ev): -69.1398 -69.1398 -69.1381 -69.1381 -39.9442 -39.9442 -36.0973 -36.0973 -36.0884 -36.0884 -35.8096 -35.8096 -35.8096 -35.8096 -35.8004 -35.8004 -35.8004 -35.8004 -7.9049 -7.9049 -7.9044 -7.9044 -7.4555 -7.4555 -7.4397 -7.4397 -7.4385 -7.4385 -1.5277 -1.5277 5.7210 5.7210 7.0752 7.0752 7.1424 7.1424 8.5867 8.5867 9.5878 9.5878 9.6116 9.6116 10.2383 10.2395 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 0.7455 0.7455 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8429 PWs) bands (ev): -69.1395 -69.1395 -69.1383 -69.1383 -39.9442 -39.9442 -36.0960 -36.0960 -36.0898 -36.0898 -35.8083 -35.8083 -35.8082 -35.8082 -35.8019 -35.8019 -35.8018 -35.8018 -7.9046 -7.9046 -7.9031 -7.9031 -7.4541 -7.4541 -7.4406 -7.4406 -7.4367 -7.4367 -1.0058 -1.0058 3.7666 3.7666 6.8014 6.8014 6.8678 6.8678 8.0313 8.0313 8.8054 8.8054 8.8192 8.8192 11.0693 11.0693 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 ( 8454 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0940 -36.0940 -36.0918 -36.0918 -35.8063 -35.8063 -35.8062 -35.8062 -35.8040 -35.8040 -35.8039 -35.8039 -7.9043 -7.9043 -7.9022 -7.9022 -7.4530 -7.4530 -7.4413 -7.4413 -7.4352 -7.4352 -0.3240 -0.3240 2.3356 2.3356 6.7119 6.7119 6.7850 6.7850 7.7119 7.7119 8.1534 8.1534 8.1559 8.1559 11.0769 11.0769 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 ( 8432 PWs) bands (ev): -69.1398 -69.1398 -69.1381 -69.1381 -39.9442 -39.9442 -36.0973 -36.0973 -36.0884 -36.0884 -35.8096 -35.8096 -35.8096 -35.8096 -35.8004 -35.8004 -35.8004 -35.8004 -7.9049 -7.9049 -7.9044 -7.9044 -7.4555 -7.4555 -7.4397 -7.4397 -7.4385 -7.4385 -1.5277 -1.5277 5.7210 5.7210 7.0752 7.0752 7.1424 7.1424 8.5867 8.5867 9.5878 9.5878 9.6116 9.6116 10.2383 10.2420 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 0.7455 0.7455 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8444 PWs) bands (ev): -69.1397 -69.1397 -69.1381 -69.1381 -39.9442 -39.9442 -36.0972 -36.0972 -36.0886 -36.0886 -35.8103 -35.8103 -35.8086 -35.8086 -35.8014 -35.8014 -35.7997 -35.7997 -7.9048 -7.9048 -7.9042 -7.9042 -7.4553 -7.4553 -7.4393 -7.4393 -7.4388 -7.4388 -1.4659 -1.4659 6.1982 6.1982 6.4020 6.4020 6.4443 6.4443 8.4325 8.4325 9.0196 9.0196 10.1774 10.1774 10.4720 10.4720 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 0.2916 ( 8426 PWs) bands (ev): -69.1396 -69.1396 -69.1383 -69.1383 -39.9442 -39.9442 -36.0963 -36.0963 -36.0896 -36.0896 -35.8100 -35.8100 -35.8070 -35.8070 -35.8031 -35.8031 -35.8001 -35.8001 -7.9044 -7.9044 -7.9033 -7.9033 -7.4542 -7.4542 -7.4398 -7.4398 -7.4373 -7.4373 -1.0517 -1.0517 4.4488 4.4488 5.9891 5.9891 6.1165 6.1165 8.0815 8.0815 8.9811 8.9811 9.8487 9.8487 10.3944 10.3944 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 0.4666 ( 8442 PWs) bands (ev): -69.1392 -69.1392 -69.1386 -69.1386 -39.9442 -39.9442 -36.0947 -36.0947 -36.0913 -36.0913 -35.8087 -35.8087 -35.8052 -35.8052 -35.8049 -35.8049 -35.8014 -35.8014 -7.9041 -7.9041 -7.9023 -7.9023 -7.4529 -7.4529 -7.4405 -7.4405 -7.4359 -7.4359 -0.3830 -0.3830 2.8439 2.8439 5.5265 5.5265 5.9267 5.9267 7.6731 7.6731 9.4832 9.4832 9.5184 9.5184 10.5790 10.5790 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 ( 8449 PWs) bands (ev): -69.1390 -69.1390 -69.1389 -69.1389 -39.9442 -39.9442 -36.0933 -36.0933 -36.0927 -36.0927 -35.8073 -35.8073 -35.8067 -35.8067 -35.8035 -35.8035 -35.8029 -35.8029 -7.9040 -7.9040 -7.9020 -7.9020 -7.4525 -7.4525 -7.4407 -7.4407 -7.4354 -7.4354 -0.0422 -0.0422 2.2673 2.2673 5.1275 5.1275 6.2264 6.2264 7.6889 7.6889 8.9264 8.9264 9.4941 9.4941 11.8628 11.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8439 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0952 -36.0952 -36.0907 -36.0907 -35.8089 -35.8089 -35.8058 -35.8058 -35.8043 -35.8043 -35.8012 -35.8012 -7.9042 -7.9042 -7.9026 -7.9026 -7.4532 -7.4532 -7.4405 -7.4405 -7.4363 -7.4363 -0.6233 -0.6233 3.3407 3.3407 5.0491 5.0491 6.8454 6.8454 8.0616 8.0616 8.7535 8.7535 9.7940 9.7940 10.8427 10.8427 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 ( 8430 PWs) bands (ev): -69.1396 -69.1396 -69.1382 -69.1382 -39.9442 -39.9442 -36.0966 -36.0966 -36.0892 -36.0892 -35.8097 -35.8097 -35.8080 -35.8080 -35.8021 -35.8021 -35.8003 -35.8003 -7.9046 -7.9046 -7.9037 -7.9037 -7.4546 -7.4546 -7.4400 -7.4400 -7.4377 -7.4377 -1.2294 -1.2294 4.9421 4.9421 5.5151 5.5151 7.4532 7.4532 8.6253 8.6253 9.0195 9.0195 9.6450 10.0241 10.0244 10.4208 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 ( 8429 PWs) bands (ev): -69.1395 -69.1395 -69.1383 -69.1383 -39.9442 -39.9442 -36.0960 -36.0960 -36.0898 -36.0898 -35.8083 -35.8083 -35.8082 -35.8082 -35.8019 -35.8019 -35.8018 -35.8018 -7.9046 -7.9046 -7.9031 -7.9031 -7.4541 -7.4541 -7.4406 -7.4406 -7.4367 -7.4367 -1.0058 -1.0058 3.7666 3.7666 6.8014 6.8014 6.8678 6.8678 8.0313 8.0313 8.8054 8.8054 8.8192 8.8192 11.0693 11.0693 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 ( 8426 PWs) bands (ev): -69.1396 -69.1396 -69.1383 -69.1383 -39.9442 -39.9442 -36.0963 -36.0963 -36.0896 -36.0896 -35.8100 -35.8100 -35.8070 -35.8070 -35.8031 -35.8031 -35.8001 -35.8001 -7.9044 -7.9044 -7.9033 -7.9033 -7.4542 -7.4542 -7.4398 -7.4398 -7.4373 -7.4373 -1.0517 -1.0517 4.4488 4.4488 5.9891 5.9891 6.1165 6.1165 8.0815 8.0815 8.9811 8.9811 9.8487 9.8487 10.3944 10.3944 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 0.2333 ( 8436 PWs) bands (ev): -69.1395 -69.1395 -69.1384 -69.1384 -39.9442 -39.9442 -36.0959 -36.0959 -36.0900 -36.0900 -35.8109 -35.8109 -35.8053 -35.8053 -35.8048 -35.8048 -35.7993 -35.7993 -7.9043 -7.9043 -7.9025 -7.9025 -7.4537 -7.4537 -7.4390 -7.4390 -7.4371 -7.4371 -0.7497 -0.7497 4.3884 4.3884 5.4007 5.4007 5.4382 5.4382 7.4251 7.4251 7.4977 7.4977 11.9032 11.9032 11.9720 11.9720 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 0.4082 ( 8436 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0950 -36.0950 -36.0911 -36.0911 -35.8105 -35.8105 -35.8065 -35.8065 -35.8036 -35.8036 -35.7996 -35.7996 -7.9039 -7.9039 -7.9018 -7.9018 -7.4528 -7.4528 -7.4391 -7.4391 -7.4362 -7.4362 -0.1594 -0.1594 3.2928 3.2928 4.5375 4.5375 5.2236 5.2236 7.1350 7.1350 8.2637 8.2637 11.4290 11.4290 11.7098 11.7098 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8445 PWs) bands (ev): -69.1390 -69.1390 -69.1388 -69.1388 -39.9442 -39.9442 -36.0936 -36.0936 -36.0925 -36.0925 -35.8091 -35.8091 -35.8079 -35.8079 -35.8022 -35.8022 -35.8011 -35.8011 -7.9035 -7.9035 -7.9017 -7.9017 -7.4521 -7.4521 -7.4392 -7.4392 -7.4361 -7.4361 0.3494 0.3494 2.6140 2.6140 3.6987 3.6987 5.4203 5.4203 7.1774 7.1774 10.1216 10.1216 10.7144 10.7144 11.4942 11.4942 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8448 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0939 -36.0939 -36.0921 -36.0921 -35.8088 -35.8088 -35.8069 -35.8069 -35.8033 -35.8033 -35.8013 -35.8013 -7.9035 -7.9035 -7.9021 -7.9021 -7.4522 -7.4522 -7.4397 -7.4397 -7.4363 -7.4363 -0.0048 -0.0048 3.2195 3.2195 3.4605 3.4605 5.9981 5.9981 7.5355 7.5355 10.0084 10.0084 11.1357 11.2178 11.2180 11.8299 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 ( 8439 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0952 -36.0952 -36.0907 -36.0907 -35.8089 -35.8089 -35.8058 -35.8058 -35.8043 -35.8043 -35.8012 -35.8012 -7.9042 -7.9042 -7.9026 -7.9026 -7.4532 -7.4532 -7.4405 -7.4405 -7.4363 -7.4363 -0.6233 -0.6233 3.3407 3.3407 5.0491 5.0491 6.8454 6.8454 8.0616 8.0616 8.7535 8.7535 9.7940 9.7940 10.8427 10.8427 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 ( 8454 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0940 -36.0940 -36.0918 -36.0918 -35.8063 -35.8063 -35.8062 -35.8062 -35.8040 -35.8040 -35.8039 -35.8039 -7.9043 -7.9043 -7.9022 -7.9022 -7.4530 -7.4530 -7.4413 -7.4413 -7.4352 -7.4352 -0.3240 -0.3240 2.3356 2.3356 6.7119 6.7119 6.7850 6.7850 7.7119 7.7119 8.1534 8.1534 8.1559 8.1559 11.0769 11.0769 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 ( 8442 PWs) bands (ev): -69.1392 -69.1392 -69.1386 -69.1386 -39.9442 -39.9442 -36.0947 -36.0947 -36.0913 -36.0913 -35.8087 -35.8087 -35.8052 -35.8052 -35.8049 -35.8049 -35.8014 -35.8014 -7.9041 -7.9041 -7.9023 -7.9023 -7.4529 -7.4529 -7.4405 -7.4405 -7.4359 -7.4359 -0.3830 -0.3830 2.8439 2.8439 5.5265 5.5265 5.9267 5.9267 7.6731 7.6731 9.4832 9.4832 9.5184 9.5184 10.5790 10.5790 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 ( 8436 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0950 -36.0950 -36.0911 -36.0911 -35.8105 -35.8105 -35.8065 -35.8065 -35.8036 -35.8036 -35.7996 -35.7996 -7.9039 -7.9039 -7.9018 -7.9018 -7.4528 -7.4528 -7.4391 -7.4391 -7.4362 -7.4362 -0.1594 -0.1594 3.2928 3.2928 4.5375 4.5375 5.2236 5.2236 7.1350 7.1350 8.2637 8.2637 11.4290 11.4290 11.7098 11.7098 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8436 PWs) bands (ev): -69.1393 -69.1393 -69.1386 -69.1386 -39.9442 -39.9442 -36.0949 -36.0949 -36.0913 -36.0913 -35.8113 -35.8113 -35.8074 -35.8074 -35.8026 -35.8026 -35.7989 -35.7989 -7.9039 -7.9039 -7.9011 -7.9011 -7.4527 -7.4527 -7.4388 -7.4388 -7.4354 -7.4354 0.3040 0.3040 2.6134 2.6134 4.8755 4.8755 4.9101 4.9101 6.7706 6.7706 6.9795 6.9795 12.9969 12.9969 13.0674 13.0674 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8440 PWs) bands (ev): -69.1392 -69.1392 -69.1387 -69.1387 -39.9442 -39.9442 -36.0944 -36.0944 -36.0918 -36.0918 -35.8108 -35.8108 -35.8079 -35.8079 -35.8021 -35.8021 -35.7994 -35.7994 -7.9037 -7.9037 -7.9011 -7.9011 -7.4523 -7.4523 -7.4386 -7.4386 -7.4357 -7.4357 0.6202 0.6202 2.3448 2.3448 4.0301 4.0301 4.9598 4.9598 6.8556 6.8556 8.0130 8.0130 12.4882 12.4882 12.8886 12.8887 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 = 0.0000 0.4949-0.5249 ( 8445 PWs) bands (ev): -69.1390 -69.1390 -69.1388 -69.1388 -39.9442 -39.9442 -36.0936 -36.0936 -36.0925 -36.0925 -35.8091 -35.8091 -35.8079 -35.8079 -35.8022 -35.8022 -35.8011 -35.8011 -7.9035 -7.9035 -7.9017 -7.9017 -7.4521 -7.4521 -7.4392 -7.4392 -7.4361 -7.4361 0.3494 0.3494 2.6140 2.6140 3.6987 3.6987 5.4203 5.4203 7.1774 7.1774 10.1216 10.1216 10.7144 10.7144 11.4942 11.4942 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8449 PWs) bands (ev): -69.1390 -69.1390 -69.1389 -69.1389 -39.9442 -39.9442 -36.0933 -36.0933 -36.0927 -36.0927 -35.8073 -35.8073 -35.8067 -35.8067 -35.8035 -35.8035 -35.8029 -35.8029 -7.9040 -7.9040 -7.9020 -7.9020 -7.4525 -7.4525 -7.4407 -7.4407 -7.4354 -7.4354 -0.0422 -0.0422 2.2673 2.2673 5.1275 5.1275 6.2264 6.2264 7.6889 7.6889 8.9264 8.9264 9.4941 9.4941 11.8628 11.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8426 PWs) bands (ev): -69.1396 -69.1396 -69.1383 -69.1383 -39.9442 -39.9442 -36.0963 -36.0963 -36.0896 -36.0896 -35.8100 -35.8100 -35.8070 -35.8070 -35.8031 -35.8031 -35.8001 -35.8001 -7.9044 -7.9044 -7.9033 -7.9033 -7.4542 -7.4542 -7.4398 -7.4398 -7.4373 -7.4373 -1.0517 -1.0517 4.4488 4.4488 5.9891 5.9891 6.1165 6.1165 8.0815 8.0815 8.9811 8.9811 9.8487 9.8487 10.3944 10.3944 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 0.2474-0.0000 ( 8430 PWs) bands (ev): -69.1396 -69.1396 -69.1382 -69.1382 -39.9442 -39.9442 -36.0966 -36.0966 -36.0892 -36.0892 -35.8097 -35.8097 -35.8080 -35.8080 -35.8021 -35.8021 -35.8003 -35.8003 -7.9046 -7.9046 -7.9037 -7.9037 -7.4546 -7.4546 -7.4400 -7.4400 -7.4377 -7.4377 -1.2294 -1.2294 4.9421 4.9421 5.5151 5.5151 7.4532 7.4532 8.6253 8.6253 9.0195 9.0195 9.6450 10.0243 10.0244 10.4208 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 ( 8427 PWs) bands (ev): -69.1394 -69.1394 -69.1385 -69.1385 -39.9442 -39.9442 -36.0953 -36.0953 -36.0907 -36.0907 -35.8099 -35.8099 -35.8051 -35.8051 -35.8050 -35.8050 -35.8002 -35.8002 -7.9040 -7.9040 -7.9025 -7.9025 -7.4531 -7.4531 -7.4397 -7.4397 -7.4366 -7.4366 -0.5465 -0.5465 3.8288 3.8288 4.4990 4.4990 5.7907 5.7907 8.2864 8.2864 8.9168 8.9168 9.5132 9.5132 11.7327 11.7327 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 ( 8473 PWs) bands (ev): -69.1391 -69.1391 -69.1388 -69.1388 -39.9442 -39.9442 -36.0939 -36.0939 -36.0922 -36.0922 -35.8089 -35.8089 -35.8072 -35.8072 -35.8029 -35.8029 -35.8012 -35.8012 -7.9036 -7.9036 -7.9020 -7.9020 -7.4522 -7.4522 -7.4396 -7.4396 -7.4361 -7.4361 0.1007 0.1007 2.7445 2.7445 4.1043 4.1043 5.2602 5.2602 8.3902 8.3902 8.9814 8.9814 10.4635 10.4635 11.5762 11.5762 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 ( 8442 PWs) bands (ev): -69.1392 -69.1392 -69.1386 -69.1386 -39.9442 -39.9442 -36.0947 -36.0947 -36.0913 -36.0913 -35.8087 -35.8087 -35.8052 -35.8052 -35.8049 -35.8049 -35.8014 -35.8014 -7.9041 -7.9041 -7.9023 -7.9023 -7.4529 -7.4529 -7.4405 -7.4405 -7.4359 -7.4359 -0.3830 -0.3830 2.8439 2.8439 5.5265 5.5265 5.9267 5.9267 7.6731 7.6731 9.4832 9.4832 9.5184 9.5184 10.5790 10.5790 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 ( 8439 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0952 -36.0952 -36.0907 -36.0907 -35.8089 -35.8089 -35.8058 -35.8058 -35.8043 -35.8043 -35.8012 -35.8012 -7.9042 -7.9042 -7.9026 -7.9026 -7.4532 -7.4532 -7.4405 -7.4405 -7.4363 -7.4363 -0.6233 -0.6233 3.3407 3.3407 5.0491 5.0491 6.8454 6.8454 8.0616 8.0616 8.7535 8.7535 9.7940 9.7940 10.8427 10.8427 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 ( 8427 PWs) bands (ev): -69.1394 -69.1394 -69.1385 -69.1385 -39.9442 -39.9442 -36.0953 -36.0953 -36.0907 -36.0907 -35.8099 -35.8099 -35.8051 -35.8051 -35.8050 -35.8050 -35.8002 -35.8002 -7.9040 -7.9040 -7.9025 -7.9025 -7.4531 -7.4531 -7.4397 -7.4397 -7.4366 -7.4366 -0.5465 -0.5465 3.8288 3.8288 4.4990 4.4990 5.7907 5.7907 8.2864 8.2864 8.9168 8.9168 9.5132 9.5132 11.7327 11.7327 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 ( 8436 PWs) bands (ev): -69.1393 -69.1393 -69.1385 -69.1385 -39.9442 -39.9442 -36.0950 -36.0950 -36.0911 -36.0911 -35.8105 -35.8105 -35.8065 -35.8065 -35.8036 -35.8036 -35.7996 -35.7996 -7.9039 -7.9039 -7.9018 -7.9018 -7.4528 -7.4528 -7.4391 -7.4391 -7.4362 -7.4362 -0.1594 -0.1594 3.2928 3.2928 4.5375 4.5375 5.2236 5.2236 7.1350 7.1350 8.2637 8.2637 11.4290 11.4290 11.7098 11.7098 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8445 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0943 -36.0943 -36.0919 -36.0919 -35.8103 -35.8103 -35.8077 -35.8077 -35.8023 -35.8023 -35.7999 -35.7999 -7.9035 -7.9035 -7.9015 -7.9015 -7.4522 -7.4522 -7.4386 -7.4386 -7.4362 -7.4362 0.3968 0.3968 2.7593 2.7593 3.9590 3.9590 4.5507 4.5507 7.8342 7.8342 8.4208 8.4208 10.8720 10.8720 12.9682 12.9682 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 0.4124-0.5832 ( 8440 PWs) bands (ev): -69.1390 -69.1390 -69.1389 -69.1389 -39.9442 -39.9442 -36.0933 -36.0933 -36.0929 -36.0929 -35.8091 -35.8091 -35.8086 -35.8086 -35.8015 -35.8015 -35.8011 -35.8011 -7.9032 -7.9032 -7.9017 -7.9017 -7.4518 -7.4518 -7.4384 -7.4384 -7.4367 -7.4367 0.5577 0.5577 2.9057 2.9057 3.1884 3.1884 4.6101 4.6101 8.2573 8.2573 9.9872 9.9872 10.3754 10.3754 10.9763 10.9763 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 0.4124-0.4082 ( 8473 PWs) bands (ev): -69.1391 -69.1391 -69.1388 -69.1388 -39.9442 -39.9442 -36.0939 -36.0939 -36.0922 -36.0922 -35.8089 -35.8089 -35.8072 -35.8072 -35.8029 -35.8029 -35.8012 -35.8012 -7.9036 -7.9036 -7.9020 -7.9020 -7.4522 -7.4522 -7.4396 -7.4396 -7.4361 -7.4361 0.1007 0.1007 2.7445 2.7445 4.1043 4.1043 5.2602 5.2602 8.3902 8.3902 8.9814 8.9814 10.4635 10.4635 11.5762 11.5762 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 ( 8449 PWs) bands (ev): -69.1390 -69.1390 -69.1389 -69.1389 -39.9442 -39.9442 -36.0933 -36.0933 -36.0927 -36.0927 -35.8073 -35.8073 -35.8067 -35.8067 -35.8035 -35.8035 -35.8029 -35.8029 -7.9040 -7.9040 -7.9020 -7.9020 -7.4525 -7.4525 -7.4407 -7.4407 -7.4354 -7.4354 -0.0422 -0.0422 2.2673 2.2673 5.1275 5.1275 6.2264 6.2264 7.6889 7.6889 8.9264 8.9264 9.4941 9.4941 11.8628 11.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8473 PWs) bands (ev): -69.1391 -69.1391 -69.1388 -69.1388 -39.9442 -39.9442 -36.0939 -36.0939 -36.0922 -36.0922 -35.8089 -35.8089 -35.8072 -35.8072 -35.8029 -35.8029 -35.8012 -35.8012 -7.9036 -7.9036 -7.9020 -7.9020 -7.4522 -7.4522 -7.4396 -7.4396 -7.4361 -7.4361 0.1007 0.1007 2.7445 2.7445 4.1043 4.1043 5.2602 5.2602 8.3902 8.3902 8.9814 8.9814 10.4635 10.4635 11.5762 11.5762 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 ( 8445 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0943 -36.0943 -36.0919 -36.0919 -35.8103 -35.8103 -35.8077 -35.8077 -35.8023 -35.8023 -35.7999 -35.7999 -7.9035 -7.9035 -7.9015 -7.9015 -7.4522 -7.4522 -7.4386 -7.4386 -7.4362 -7.4362 0.3968 0.3968 2.7593 2.7593 3.9590 3.9590 4.5507 4.5507 7.8342 7.8342 8.4208 8.4208 10.8720 10.8720 12.9682 12.9682 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 = 0.1429-0.5774-0.4082 ( 8440 PWs) bands (ev): -69.1392 -69.1392 -69.1387 -69.1387 -39.9442 -39.9442 -36.0944 -36.0944 -36.0918 -36.0918 -35.8108 -35.8108 -35.8079 -35.8079 -35.8021 -35.8021 -35.7994 -35.7994 -7.9037 -7.9037 -7.9011 -7.9011 -7.4523 -7.4523 -7.4386 -7.4386 -7.4357 -7.4357 0.6202 0.6202 2.3448 2.3448 4.0301 4.0301 4.9598 4.9598 6.8556 6.8556 8.0130 8.0130 12.4882 12.4882 12.8886 12.8886 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 = 0.2857-0.6598 0.0583 ( 8445 PWs) bands (ev): -69.1390 -69.1390 -69.1388 -69.1388 -39.9442 -39.9442 -36.0936 -36.0936 -36.0925 -36.0925 -35.8091 -35.8091 -35.8079 -35.8079 -35.8022 -35.8022 -35.8011 -35.8011 -7.9035 -7.9035 -7.9017 -7.9017 -7.4521 -7.4521 -7.4392 -7.4392 -7.4361 -7.4361 0.3494 0.3494 2.6140 2.6140 3.6987 3.6987 5.4203 5.4203 7.1774 7.1774 10.1216 10.1216 10.7144 10.7144 11.4942 11.4942 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8473 PWs) bands (ev): -69.1391 -69.1391 -69.1388 -69.1388 -39.9442 -39.9442 -36.0939 -36.0939 -36.0922 -36.0922 -35.8089 -35.8089 -35.8072 -35.8072 -35.8029 -35.8029 -35.8012 -35.8012 -7.9036 -7.9036 -7.9020 -7.9020 -7.4522 -7.4522 -7.4396 -7.4396 -7.4361 -7.4361 0.1007 0.1007 2.7445 2.7445 4.1043 4.1043 5.2602 5.2602 8.3902 8.3902 8.9814 8.9814 10.4635 10.4635 11.5762 11.5762 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 ( 8448 PWs) bands (ev): -69.1391 -69.1391 -69.1387 -69.1387 -39.9442 -39.9442 -36.0939 -36.0939 -36.0921 -36.0921 -35.8088 -35.8088 -35.8069 -35.8069 -35.8033 -35.8033 -35.8013 -35.8013 -7.9035 -7.9035 -7.9021 -7.9021 -7.4522 -7.4522 -7.4397 -7.4397 -7.4363 -7.4363 -0.0048 -0.0048 3.2195 3.2195 3.4605 3.4605 5.9981 5.9981 7.5355 7.5355 10.0084 10.0084 11.1357 11.1357 11.2180 11.2180 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 ( 8440 PWs) bands (ev): -69.1390 -69.1390 -69.1389 -69.1389 -39.9442 -39.9442 -36.0933 -36.0933 -36.0929 -36.0929 -35.8091 -35.8091 -35.8086 -35.8086 -35.8015 -35.8015 -35.8011 -35.8011 -7.9032 -7.9032 -7.9017 -7.9017 -7.4518 -7.4518 -7.4384 -7.4384 -7.4367 -7.4367 0.5577 0.5577 2.9057 2.9057 3.1884 3.1884 4.6101 4.6101 8.2573 8.2573 9.9872 9.9872 10.3754 10.3754 10.9763 10.9763 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 the Fermi energy is 7.0898 ev ! total energy = -439.36196898 Ry Harris-Foulkes estimate = -439.36196898 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -323.18119106 Ry hartree contribution = 171.52929594 Ry xc contribution = -82.34972396 Ry ewald contribution = -205.36029587 Ry smearing contrib. (-TS) = -0.00005403 Ry convergence has been achieved in 7 iterations Writing output data file LiMg2Ga.save init_run : 2.13s CPU 2.20s WALL ( 1 calls) electrons : 48.03s CPU 48.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.77s CPU 41.19s WALL ( 8 calls) sum_band : 6.94s CPU 7.03s 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 0.04s WALL ( 8 calls) newd : 0.28s CPU 0.30s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 748 calls) cegterg : 39.40s CPU 39.69s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.45s WALL ( 352 calls) addusdens : 0.25s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 31.07s CPU 31.27s WALL ( 1468 calls) s_psi : 0.52s CPU 0.62s WALL ( 1468 calls) g_psi : 0.10s CPU 0.07s WALL ( 1072 calls) cdiaghg : 5.50s CPU 5.70s WALL ( 1380 calls) cegterg:over : 1.13s CPU 1.00s WALL ( 1072 calls) cegterg:upda : 1.10s CPU 1.03s WALL ( 1072 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 352 calls) cdiaghg:chol : 0.39s CPU 0.35s WALL ( 1380 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1380 calls) cdiaghg:para : 0.27s CPU 0.33s WALL ( 2760 calls) Called by h_psi: h_psi:vloc : 29.31s CPU 29.48s WALL ( 1468 calls) h_psi:vnl : 1.64s CPU 1.68s WALL ( 1468 calls) add_vuspsi : 0.66s CPU 0.73s WALL ( 1468 calls) General routines calbec : 1.26s CPU 1.21s WALL ( 1820 calls) fft : 0.08s CPU 0.07s WALL ( 154 calls) fftw : 33.10s CPU 33.36s WALL ( 192588 calls) Parallel routines fft_scatter : 10.61s CPU 10.75s WALL ( 192742 calls) PWSCF : 54.40s CPU 57.79s WALL This run was terminated on: 18:40:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=