Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 60 58 16 1863 1782 265 Max 61 59 17 1867 1800 269 Sum 2185 2107 595 67097 64431 9577 bravais-lattice index = 14 lattice parameter (alat) = 8.6388 a.u. unit-cell volume = 455.8711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 424.0000 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)= 8.638779 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) Au 11.00 196.96660 Au( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 67097 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 470, 46) NL pseudopotentials 0.34 Mb ( 235, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1864) G-vector shells 0.00 Mb ( 480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 470, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 37.99326, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 26.2 secs total energy = -389.56133070 Ry Harris-Foulkes estimate = -389.78340991 Ry estimated scf accuracy < 0.29825076 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 3.4 total cpu time spent up to now is 37.4 secs total energy = -389.62690087 Ry Harris-Foulkes estimate = -389.84751845 Ry estimated scf accuracy < 0.44605230 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.2 total cpu time spent up to now is 46.4 secs total energy = -389.70837880 Ry Harris-Foulkes estimate = -389.70897079 Ry estimated scf accuracy < 0.00151422 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 5.4 total cpu time spent up to now is 60.1 secs total energy = -389.71148704 Ry Harris-Foulkes estimate = -389.71188992 Ry estimated scf accuracy < 0.00102017 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 68.3 secs total energy = -389.71149697 Ry Harris-Foulkes estimate = -389.71156881 Ry estimated scf accuracy < 0.00015306 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 3.6 total cpu time spent up to now is 78.7 secs total energy = -389.71154278 Ry Harris-Foulkes estimate = -389.71154484 Ry estimated scf accuracy < 0.00000403 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.4 total cpu time spent up to now is 88.6 secs total energy = -389.71154417 Ry Harris-Foulkes estimate = -389.71154448 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.3 total cpu time spent up to now is 98.4 secs total energy = -389.71154432 Ry Harris-Foulkes estimate = -389.71154433 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.9 total cpu time spent up to now is 109.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -64.6254 -64.6254 -35.4117 -35.4117 -31.5814 -31.5814 -31.2935 -31.2935 -31.2935 -31.2935 -10.4096 -10.4096 -10.4096 -10.4096 -9.3927 -9.3927 -9.3734 -9.3734 -9.3734 -9.3734 1.0701 1.0701 5.1438 5.1438 5.1438 5.1438 6.1248 6.1248 6.7826 6.7826 6.7826 6.7826 12.1734 12.1734 12.7930 12.7930 13.2971 13.2971 13.4226 13.4226 13.4226 13.4226 13.7288 13.7288 13.7288 13.7288 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8009 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5814 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4102 -10.4092 -10.4092 -10.4086 -9.3918 -9.3918 -9.3736 -9.3736 -9.3736 -9.3714 1.2699 1.2699 5.1256 5.1256 5.1273 5.1848 6.1210 6.1210 6.7012 6.7012 6.7566 6.8503 10.6199 10.6199 12.2896 12.2896 12.6241 12.6315 12.6315 12.7031 14.0557 14.0557 14.4127 14.4930 15.1017 15.1017 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 0.9998 0.9998 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 ( 8051 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2936 -31.2936 -31.2935 -31.2935 -10.4101 -10.4083 -10.4083 -10.4080 -9.3900 -9.3900 -9.3742 -9.3742 -9.3718 -9.3690 1.8143 1.8143 5.0780 5.0780 5.1355 5.2085 6.1457 6.1457 6.5038 6.5038 6.8157 6.9403 8.4645 8.4645 11.5727 11.5727 11.9287 12.0361 12.6615 12.6615 14.1260 14.1260 14.2343 14.2368 15.1449 15.1449 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2937 -31.2937 -31.2935 -31.2935 -10.4092 -10.4083 -10.4076 -10.4076 -9.3886 -9.3886 -9.3746 -9.3746 -9.3694 -9.3681 2.4265 2.4265 5.1553 5.1553 5.1570 5.1892 5.9047 5.9047 6.3162 6.3162 6.9400 6.9983 7.2251 7.2251 11.0930 11.0930 11.5473 11.5998 12.6961 12.6961 13.8333 13.8460 13.9349 13.9349 15.0772 15.0772 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8009 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5814 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4102 -10.4092 -10.4092 -10.4086 -9.3918 -9.3918 -9.3736 -9.3736 -9.3736 -9.3714 1.2699 1.2699 5.1256 5.1256 5.1273 5.1848 6.1210 6.1210 6.7012 6.7012 6.7566 6.8503 10.6199 10.6199 12.2896 12.2896 12.6241 12.6315 12.6315 12.7031 14.0557 14.0557 14.4127 14.4930 15.1017 15.1017 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8020 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5814 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4099 -10.4099 -10.4085 -10.4085 -9.3916 -9.3916 -9.3739 -9.3739 -9.3720 -9.3720 1.3381 1.3381 5.0895 5.0895 5.1928 5.1928 6.1172 6.1172 6.6965 6.6965 6.7989 6.7989 11.0098 11.0098 11.4026 11.4026 11.6247 11.6247 13.0133 13.0133 13.8103 13.8103 15.0660 15.0660 15.3099 15.3099 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4100 -10.4092 -10.4081 -10.4076 -9.3903 -9.3900 -9.3741 -9.3737 -9.3719 -9.3697 1.7760 1.7764 5.0250 5.0386 5.2072 5.2455 6.1297 6.1480 6.5683 6.6021 6.7875 6.9008 9.0802 9.1615 10.6395 10.7535 10.9925 11.1269 13.1430 13.2264 13.8204 13.8705 14.9957 15.1182 15.4905 15.5119 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4095 -10.4088 -10.4075 -10.4069 -9.3889 -9.3882 -9.3744 -9.3740 -9.3700 -9.3685 2.4073 2.4075 5.0300 5.0346 5.2532 5.2534 6.0748 6.1127 6.3727 6.4217 6.9139 6.9812 7.4605 7.4877 10.1145 10.2602 10.5893 10.5942 13.0623 13.0832 14.3291 14.4146 14.9887 15.0096 15.7761 15.9496 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4092 -10.4089 -10.4071 -10.4068 -9.3885 -9.3876 -9.3748 -9.3738 -9.3692 -9.3685 2.6683 2.6684 5.1005 5.1229 5.2874 5.3576 5.7760 5.8256 6.3111 6.3494 6.9720 6.9868 7.0570 7.1887 9.7088 9.8078 10.7906 10.8606 13.0866 13.0915 14.3446 14.3675 14.6614 14.6855 16.2065 16.2707 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8061 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2935 -31.2935 -10.4099 -10.4087 -10.4077 -10.4071 -9.3894 -9.3886 -9.3744 -9.3738 -9.3711 -9.3686 2.1915 2.1924 5.0277 5.0568 5.1790 5.2539 6.1219 6.1925 6.3792 6.4579 6.8613 6.9665 7.9397 7.9761 9.7033 9.7868 11.5742 11.6856 13.1814 13.2099 14.3525 14.3785 14.5571 14.6227 16.0474 16.0861 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 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8052 PWs) bands (ev): -64.6254 -64.6254 -35.4117 -35.4117 -31.5815 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4103 -10.4088 -10.4088 -10.4078 -9.3909 -9.3905 -9.3739 -9.3737 -9.3729 -9.3700 1.5888 1.5893 5.0607 5.0957 5.1498 5.2232 6.1194 6.1478 6.6006 6.6074 6.7706 6.8976 9.6015 9.7886 10.2487 10.4957 12.5725 12.7302 13.1207 13.1832 14.0950 14.1749 14.5826 14.6506 15.2353 15.3189 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8051 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2936 -31.2936 -31.2935 -31.2935 -10.4101 -10.4083 -10.4083 -10.4080 -9.3900 -9.3900 -9.3742 -9.3742 -9.3718 -9.3690 1.8143 1.8143 5.0780 5.0780 5.1355 5.2085 6.1457 6.1457 6.5038 6.5038 6.8157 6.9403 8.4645 8.4645 11.5727 11.5727 11.9287 12.0361 12.6615 12.6615 14.1260 14.1260 14.2343 14.2368 15.1449 15.1449 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4100 -10.4092 -10.4081 -10.4076 -9.3903 -9.3900 -9.3741 -9.3737 -9.3719 -9.3697 1.7760 1.7764 5.0250 5.0386 5.2072 5.2455 6.1297 6.1480 6.5683 6.6021 6.7875 6.9008 9.0802 9.1615 10.6395 10.7535 10.9925 11.1269 13.1430 13.2264 13.8204 13.8705 14.9957 15.1182 15.4905 15.5119 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8028 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2936 -31.2936 -31.2936 -31.2936 -10.4095 -10.4095 -10.4074 -10.4074 -9.3895 -9.3895 -9.3737 -9.3737 -9.3701 -9.3701 2.0924 2.0924 4.9482 4.9482 5.3043 5.3043 6.1453 6.1453 6.6235 6.6235 6.8530 6.8530 9.0517 9.0517 9.8308 9.8308 10.0077 10.0077 12.3424 12.3424 13.1804 13.1804 16.5072 16.5072 16.8634 16.8634 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 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8047 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4092 -10.4091 -10.4075 -10.4065 -9.3886 -9.3882 -9.3742 -9.3732 -9.3694 -9.3690 2.6415 2.6427 4.9174 4.9195 5.3404 5.3731 6.1363 6.1372 6.6008 6.6048 6.9266 6.9472 7.7124 7.7455 9.0137 9.2198 9.5040 9.5399 12.5025 12.5733 13.5965 13.6136 16.6507 16.6557 16.9810 16.9880 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 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4090 -10.4071 -10.4060 -9.3880 -9.3870 -9.3747 -9.3723 -9.3698 -9.3686 3.0044 3.0075 5.0152 5.1540 5.3253 5.5651 5.7951 5.9722 6.4605 6.4663 6.8034 6.9556 7.1092 7.2470 8.3825 8.4923 9.7197 9.7912 12.7108 12.7304 14.9925 15.0413 16.2997 16.3100 16.6766 16.6796 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 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8056 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4097 -10.4091 -10.4067 -10.4065 -9.3884 -9.3871 -9.3747 -9.3723 -9.3710 -9.3684 2.7421 2.7422 5.0524 5.0991 5.2531 5.3745 5.9910 6.0904 6.3468 6.4422 6.8625 6.9160 7.4560 7.8657 8.2256 8.2926 10.5314 10.6270 12.9487 12.9557 15.5590 15.6717 16.0284 16.0638 16.1623 16.1669 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8061 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2935 -31.2935 -10.4099 -10.4087 -10.4077 -10.4071 -9.3894 -9.3886 -9.3744 -9.3738 -9.3711 -9.3686 2.1915 2.1924 5.0277 5.0568 5.1790 5.2539 6.1219 6.1925 6.3792 6.4579 6.8613 6.9665 7.9397 7.9761 9.7033 9.7868 11.5742 11.6856 13.1814 13.2099 14.3525 14.3785 14.5571 14.6227 16.0474 16.0861 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 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2937 -31.2937 -31.2935 -31.2935 -10.4092 -10.4083 -10.4076 -10.4076 -9.3886 -9.3886 -9.3746 -9.3746 -9.3694 -9.3681 2.4265 2.4265 5.1553 5.1553 5.1570 5.1892 5.9047 5.9047 6.3162 6.3162 6.9400 6.9983 7.2251 7.2251 11.0930 11.0930 11.5473 11.5998 12.6961 12.6961 13.8333 13.8460 13.9349 13.9349 15.0772 15.0772 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4095 -10.4088 -10.4075 -10.4069 -9.3889 -9.3882 -9.3744 -9.3740 -9.3700 -9.3685 2.4073 2.4075 5.0300 5.0346 5.2532 5.2534 6.0748 6.1127 6.3727 6.4217 6.9139 6.9812 7.4605 7.4877 10.1145 10.2602 10.5893 10.5942 13.0623 13.0832 14.3291 14.4146 14.9887 15.0096 15.7761 15.9496 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8047 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4092 -10.4091 -10.4075 -10.4065 -9.3886 -9.3882 -9.3742 -9.3732 -9.3694 -9.3690 2.6415 2.6427 4.9174 4.9195 5.3404 5.3731 6.1363 6.1372 6.6008 6.6048 6.9266 6.9472 7.7124 7.7455 9.0137 9.2198 9.5040 9.5399 12.5025 12.5733 13.5965 13.6136 16.6507 16.6557 16.9810 16.9880 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 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8060 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5815 -31.2937 -31.2937 -31.2936 -31.2936 -10.4088 -10.4088 -10.4070 -10.4070 -9.3882 -9.3882 -9.3738 -9.3738 -9.3684 -9.3684 3.0225 3.0225 4.8438 4.8438 5.4741 5.4741 6.0246 6.0246 6.6943 6.6943 7.0123 7.0123 7.3984 7.3984 8.7986 8.7986 8.9303 8.9303 12.0027 12.0027 13.0015 13.0015 18.3368 18.3368 18.7408 18.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8042 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4092 -10.4084 -10.4077 -10.4061 -9.3880 -9.3875 -9.3745 -9.3726 -9.3690 -9.3681 3.2048 3.2105 4.8994 4.9777 5.4264 5.6850 5.8518 5.9113 6.5782 6.8294 6.8934 6.9057 7.1079 7.1541 8.3009 8.4395 8.9433 9.0019 12.3345 12.3926 13.4786 13.4953 18.1177 18.1647 18.5206 18.5492 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 0.9936 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4090 -10.4071 -10.4060 -9.3880 -9.3870 -9.3747 -9.3723 -9.3698 -9.3686 3.0044 3.0075 5.0152 5.1540 5.3253 5.5651 5.7951 5.9722 6.4605 6.4663 6.8034 6.9556 7.1092 7.2470 8.3825 8.4923 9.7197 9.7912 12.7108 12.7304 14.9925 15.0413 16.2997 16.3100 16.6766 16.6796 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 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4092 -10.4089 -10.4071 -10.4068 -9.3885 -9.3876 -9.3748 -9.3738 -9.3692 -9.3685 2.6683 2.6684 5.1005 5.1229 5.2874 5.3576 5.7760 5.8256 6.3111 6.3494 6.9720 6.9868 7.0570 7.1887 9.7088 9.8078 10.7906 10.8606 13.0866 13.0915 14.3446 14.3675 14.6614 14.6855 16.2065 16.2707 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4100 -10.4092 -10.4081 -10.4076 -9.3903 -9.3900 -9.3741 -9.3737 -9.3719 -9.3697 1.7760 1.7764 5.0250 5.0386 5.2072 5.2455 6.1297 6.1480 6.5683 6.6021 6.7875 6.9008 9.0802 9.1615 10.6395 10.7535 10.9925 11.1269 13.1430 13.2264 13.8204 13.8705 14.9957 15.1182 15.4905 15.5119 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8052 PWs) bands (ev): -64.6254 -64.6254 -35.4117 -35.4117 -31.5815 -31.5814 -31.2936 -31.2936 -31.2935 -31.2935 -10.4103 -10.4088 -10.4088 -10.4078 -9.3909 -9.3905 -9.3739 -9.3737 -9.3729 -9.3700 1.5888 1.5893 5.0607 5.0957 5.1498 5.2232 6.1194 6.1478 6.6006 6.6074 6.7706 6.8976 9.6015 9.7886 10.2487 10.4957 12.5725 12.7302 13.1207 13.1832 14.0950 14.1749 14.5826 14.6506 15.2353 15.3189 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8046 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2936 -31.2936 -31.2936 -10.4097 -10.4091 -10.4076 -10.4068 -9.3892 -9.3885 -9.3742 -9.3734 -9.3709 -9.3689 2.2792 2.2800 4.9686 4.9993 5.2450 5.3004 6.1314 6.1979 6.4677 6.5538 6.8555 6.9447 8.2696 8.3425 9.0553 9.2008 10.5010 10.6872 13.4609 13.6073 13.9077 13.9675 14.7283 14.9414 16.5006 16.6715 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8058 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4091 -10.4072 -10.4061 -9.3882 -9.3872 -9.3747 -9.3727 -9.3699 -9.3688 2.8209 2.8237 5.0351 5.1156 5.2654 5.4093 5.9098 6.0939 6.3220 6.5162 6.8659 6.9824 7.1836 7.4216 8.6345 8.7443 9.9127 10.0516 13.7188 13.7373 14.0852 14.2573 15.4857 15.5970 16.6914 16.8876 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 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4095 -10.4088 -10.4075 -10.4069 -9.3889 -9.3882 -9.3744 -9.3740 -9.3700 -9.3685 2.4073 2.4075 5.0300 5.0346 5.2532 5.2534 6.0748 6.1127 6.3727 6.4217 6.9139 6.9812 7.4605 7.4877 10.1145 10.2602 10.5893 10.5942 13.0623 13.0832 14.3291 14.4146 14.9887 15.0096 15.7761 15.9496 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8061 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2935 -31.2935 -10.4099 -10.4087 -10.4077 -10.4071 -9.3894 -9.3886 -9.3744 -9.3738 -9.3711 -9.3686 2.1915 2.1924 5.0277 5.0568 5.1790 5.2539 6.1219 6.1925 6.3792 6.4579 6.8613 6.9665 7.9397 7.9761 9.7033 9.7868 11.5742 11.6856 13.1814 13.2099 14.3525 14.3785 14.5571 14.6227 16.0474 16.0861 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 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8046 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2936 -31.2936 -31.2936 -10.4097 -10.4091 -10.4076 -10.4068 -9.3892 -9.3885 -9.3742 -9.3734 -9.3709 -9.3689 2.2792 2.2800 4.9686 4.9993 5.2450 5.3004 6.1314 6.1979 6.4677 6.5538 6.8555 6.9447 8.2696 8.3425 9.0553 9.2008 10.5010 10.6872 13.4609 13.6073 13.9077 13.9675 14.7283 14.9414 16.5006 16.6715 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8047 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4092 -10.4091 -10.4075 -10.4065 -9.3886 -9.3882 -9.3742 -9.3732 -9.3694 -9.3690 2.6415 2.6427 4.9174 4.9195 5.3404 5.3731 6.1363 6.1372 6.6008 6.6048 6.9266 6.9472 7.7124 7.7455 9.0137 9.2198 9.5040 9.5399 12.5025 12.5733 13.5965 13.6136 16.6507 16.6557 16.9810 16.9880 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 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8076 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4093 -10.4087 -10.4076 -10.4058 -9.3880 -9.3874 -9.3746 -9.3722 -9.3693 -9.3688 3.0643 3.0710 4.9733 5.0109 5.3570 5.5023 5.9204 6.1488 6.5596 6.6426 6.8198 7.0069 7.2036 7.3728 8.2014 8.3492 9.0891 9.1810 13.0550 13.1653 13.7229 13.7744 16.1744 16.3097 18.1744 18.2213 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 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8051 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4095 -10.4089 -10.4073 -10.4055 -9.3877 -9.3869 -9.3748 -9.3709 -9.3706 -9.3689 3.1478 3.1567 5.0985 5.2836 5.3450 5.5531 5.6364 6.1791 6.2413 6.5906 6.7404 6.9101 7.2815 7.4721 7.8028 7.9157 9.2382 9.3242 13.5699 13.6174 14.9302 14.9894 15.4032 15.5124 16.6807 16.7363 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8058 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4091 -10.4072 -10.4061 -9.3882 -9.3872 -9.3747 -9.3727 -9.3699 -9.3688 2.8209 2.8237 5.0351 5.1156 5.2654 5.4093 5.9098 6.0939 6.3220 6.5162 6.8659 6.9824 7.1836 7.4216 8.6345 8.7443 9.9127 10.0516 13.7188 13.7373 14.0852 14.2573 15.4857 15.5970 16.6914 16.8876 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 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8048 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4092 -10.4089 -10.4071 -10.4068 -9.3885 -9.3876 -9.3748 -9.3738 -9.3692 -9.3685 2.6683 2.6684 5.1005 5.1229 5.2874 5.3576 5.7760 5.8256 6.3111 6.3494 6.9720 6.9868 7.0570 7.1887 9.7088 9.8078 10.7906 10.8606 13.0866 13.0915 14.3446 14.3675 14.6614 14.6855 16.2065 16.2707 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8058 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4091 -10.4072 -10.4061 -9.3882 -9.3872 -9.3747 -9.3727 -9.3699 -9.3688 2.8209 2.8237 5.0351 5.1156 5.2654 5.4093 5.9098 6.0939 6.3220 6.5162 6.8659 6.9824 7.1836 7.4216 8.6345 8.7443 9.9127 10.0516 13.7188 13.7373 14.0852 14.2573 15.4857 15.5970 16.6914 16.8876 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 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8076 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4093 -10.4087 -10.4076 -10.4058 -9.3880 -9.3874 -9.3746 -9.3722 -9.3693 -9.3688 3.0643 3.0710 4.9733 5.0109 5.3570 5.5023 5.9204 6.1488 6.5596 6.6426 6.8198 7.0069 7.2036 7.3728 8.2014 8.3492 9.0891 9.1810 13.0550 13.1653 13.7229 13.7744 16.1744 16.3097 18.1744 18.2213 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 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8042 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5815 -31.5814 -31.2937 -31.2937 -31.2936 -31.2936 -10.4092 -10.4084 -10.4077 -10.4061 -9.3880 -9.3875 -9.3745 -9.3726 -9.3690 -9.3681 3.2048 3.2105 4.8994 4.9777 5.4264 5.6850 5.8518 5.9113 6.5782 6.8294 6.8934 6.9057 7.1079 7.1541 8.3009 8.4395 8.9433 9.0019 12.3345 12.3926 13.4786 13.4953 18.1177 18.1647 18.5206 18.5492 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 0.9936 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8035 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4090 -10.4071 -10.4060 -9.3880 -9.3870 -9.3747 -9.3723 -9.3698 -9.3686 3.0044 3.0075 5.0152 5.1540 5.3253 5.5651 5.7951 5.9722 6.4605 6.4663 6.8034 6.9556 7.1092 7.2470 8.3825 8.4923 9.7197 9.7912 12.7108 12.7304 14.9925 15.0413 16.2997 16.3100 16.6766 16.6796 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 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8058 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4094 -10.4091 -10.4072 -10.4061 -9.3882 -9.3872 -9.3747 -9.3727 -9.3699 -9.3688 2.8209 2.8237 5.0351 5.1156 5.2654 5.4093 5.9098 6.0939 6.3220 6.5162 6.8659 6.9824 7.1836 7.4216 8.6345 8.7443 9.9127 10.0516 13.7188 13.7373 14.0852 14.2573 15.4857 15.5970 16.6914 16.8876 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 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8056 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4097 -10.4091 -10.4067 -10.4065 -9.3884 -9.3871 -9.3747 -9.3723 -9.3710 -9.3684 2.7421 2.7422 5.0524 5.0991 5.2531 5.3745 5.9910 6.0904 6.3468 6.4422 6.8625 6.9160 7.4560 7.8657 8.2256 8.2926 10.5314 10.6270 12.9487 12.9557 15.5590 15.6717 16.0284 16.0638 16.1623 16.1669 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8051 PWs) bands (ev): -64.6254 -64.6254 -35.4116 -35.4116 -31.5816 -31.5814 -31.2938 -31.2937 -31.2936 -31.2936 -10.4095 -10.4089 -10.4073 -10.4055 -9.3877 -9.3869 -9.3748 -9.3709 -9.3706 -9.3689 3.1478 3.1567 5.0985 5.2836 5.3450 5.5531 5.6364 6.1791 6.2413 6.5906 6.7404 6.9101 7.2815 7.4721 7.8028 7.9157 9.2382 9.3242 13.5699 13.6174 14.9302 14.9894 15.4032 15.5124 16.6807 16.7363 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 0.0000 0.0000 the Fermi energy is 12.4031 ev ! total energy = -389.71154433 Ry Harris-Foulkes estimate = -389.71154433 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.81970848 Ry hartree contribution = 97.27558495 Ry xc contribution = -101.32403288 Ry ewald contribution = -234.84336203 Ry smearing contrib. (-TS) = -0.00002588 Ry convergence has been achieved in 9 iterations Writing output data file LiMgSnAu.save init_run : 7.28s CPU 3.88s WALL ( 1 calls) electrons : 197.04s CPU 102.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 3.29s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 164.08s CPU 85.20s WALL ( 10 calls) sum_band : 30.70s CPU 15.96s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 2.08s CPU 1.24s WALL ( 10 calls) mix_rho : 0.10s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.36s WALL ( 924 calls) cegterg : 159.05s CPU 82.64s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.47s CPU 1.71s WALL ( 440 calls) addusdens : 1.26s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 117.20s CPU 61.08s WALL ( 1926 calls) s_psi : 4.28s CPU 2.18s WALL ( 1926 calls) g_psi : 0.21s CPU 0.10s WALL ( 1442 calls) cdiaghg : 28.24s CPU 14.60s WALL ( 1838 calls) cegterg:over : 5.06s CPU 2.58s WALL ( 1442 calls) cegterg:upda : 4.26s CPU 2.25s WALL ( 1442 calls) cegterg:last : 1.29s CPU 0.71s WALL ( 449 calls) cdiaghg:chol : 1.62s CPU 0.82s WALL ( 1838 calls) cdiaghg:inve : 0.91s CPU 0.46s WALL ( 1838 calls) cdiaghg:para : 1.46s CPU 0.75s WALL ( 3676 calls) Called by h_psi: h_psi:vloc : 107.96s CPU 56.32s WALL ( 1926 calls) h_psi:vnl : 8.84s CPU 4.57s WALL ( 1926 calls) add_vuspsi : 4.85s CPU 2.50s WALL ( 1926 calls) General routines calbec : 5.27s CPU 2.75s WALL ( 2366 calls) fft : 0.42s CPU 0.22s WALL ( 304 calls) ffts : 0.06s CPU 0.03s WALL ( 80 calls) fftw : 125.07s CPU 65.07s WALL ( 267532 calls) interpolate : 0.12s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 58.15s CPU 30.06s WALL ( 267916 calls) PWSCF : 3m29.82s CPU 1m53.84s WALL This run was terminated on: 6:12:40 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=