Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:42 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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) = 8.6401 a.u. unit-cell volume = 456.0827 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.640115 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 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 0.27 Mb ( 470, 38) 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 1.09 Mb ( 470, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.98774, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.3 secs total energy = -254.98004743 Ry Harris-Foulkes estimate = -255.20726478 Ry estimated scf accuracy < 0.29593287 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 3.6 total cpu time spent up to now is 30.6 secs total energy = -255.05405060 Ry Harris-Foulkes estimate = -255.25534621 Ry estimated scf accuracy < 0.40178063 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.0 secs total energy = -255.12726965 Ry Harris-Foulkes estimate = -255.12826858 Ry estimated scf accuracy < 0.00196198 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.54E-06, avg # of iterations = 6.0 total cpu time spent up to now is 49.6 secs total energy = -255.13032983 Ry Harris-Foulkes estimate = -255.13054092 Ry estimated scf accuracy < 0.00046998 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.5 total cpu time spent up to now is 56.1 secs total energy = -255.13032980 Ry Harris-Foulkes estimate = -255.13036236 Ry estimated scf accuracy < 0.00005640 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.5 total cpu time spent up to now is 65.0 secs total energy = -255.13035695 Ry Harris-Foulkes estimate = -255.13036330 Ry estimated scf accuracy < 0.00001488 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs total energy = -255.13035896 Ry Harris-Foulkes estimate = -255.13035926 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.5 secs total energy = -255.13035932 Ry Harris-Foulkes estimate = -255.13035937 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.1 total cpu time spent up to now is 90.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -37.4279 -37.4279 -36.9320 -36.9320 -5.8566 -5.8566 -5.8566 -5.8566 -5.0441 -5.0441 -4.9980 -4.9980 -4.9980 -4.9980 0.6190 0.6190 3.4212 3.4212 3.4212 3.4212 4.5427 4.5427 5.0353 5.0353 5.0353 5.0353 11.9234 11.9234 12.5892 12.5892 12.5892 12.5892 12.6884 12.6884 12.8531 12.8531 13.0488 13.0488 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 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): -37.4278 -37.4278 -36.9320 -36.9320 -5.8595 -5.8558 -5.8558 -5.8531 -5.0424 -5.0424 -5.0002 -4.9987 -4.9987 -4.9909 0.8067 0.8067 3.4014 3.4415 3.4415 3.4583 4.5667 4.5667 4.9829 4.9829 5.0176 5.0931 9.9172 9.9172 11.5157 11.5157 11.8442 11.8894 12.5201 12.5201 13.2861 13.2861 13.6348 13.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8051 PWs) bands (ev): -37.4276 -37.4276 -36.9322 -36.9322 -5.8595 -5.8540 -5.8540 -5.8515 -5.0387 -5.0387 -5.0005 -5.0005 -4.9957 -4.9840 1.3092 1.3092 3.4039 3.4757 3.5320 3.5320 4.6374 4.6374 4.8762 4.8762 5.0702 5.1685 7.5176 7.5176 10.7782 10.7782 11.1976 11.2625 12.2621 12.2621 13.0188 13.0188 13.1020 13.1066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8035 PWs) bands (ev): -37.4274 -37.4274 -36.9323 -36.9323 -5.8566 -5.8531 -5.8526 -5.8526 -5.0357 -5.0357 -5.0021 -5.0021 -4.9879 -4.9827 1.8306 1.8306 3.4224 3.4541 3.8339 3.8339 4.6782 4.6782 4.8171 4.8171 5.1689 5.2139 5.7661 5.7661 10.3266 10.3266 10.8668 10.9001 12.1380 12.1380 12.5986 12.6092 12.7263 12.7263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8009 PWs) bands (ev): -37.4278 -37.4278 -36.9320 -36.9320 -5.8595 -5.8558 -5.8558 -5.8531 -5.0424 -5.0424 -5.0002 -4.9987 -4.9987 -4.9909 0.8067 0.8067 3.4014 3.4415 3.4415 3.4583 4.5667 4.5667 4.9829 4.9829 5.0176 5.0931 9.9172 9.9172 11.5157 11.5157 11.8442 11.8894 12.5201 12.5201 13.2861 13.2861 13.6348 13.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8020 PWs) bands (ev): -37.4277 -37.4277 -36.9321 -36.9321 -5.8586 -5.8586 -5.8531 -5.8531 -5.0420 -5.0420 -5.0007 -5.0007 -4.9927 -4.9927 0.8717 0.8717 3.4077 3.4077 3.4740 3.4740 4.5717 4.5717 4.9751 4.9751 5.0594 5.0594 10.2793 10.2793 10.7383 10.7383 10.8272 10.8272 12.2937 12.2937 13.5340 13.5340 14.1819 14.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8048 PWs) bands (ev): -37.4276 -37.4276 -36.9322 -36.9322 -5.8594 -5.8567 -5.8525 -5.8502 -5.0396 -5.0388 -5.0004 -5.0002 -4.9932 -4.9856 1.2788 1.2849 3.3992 3.4445 3.5106 3.5462 4.6201 4.6212 4.8891 4.9497 5.0507 5.1469 8.1916 8.2747 9.7496 9.8246 10.2726 10.3832 12.5065 12.5550 13.3783 13.4055 14.2378 14.2946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8035 PWs) bands (ev): -37.4274 -37.4274 -36.9323 -36.9323 -5.8580 -5.8558 -5.8517 -5.8487 -5.0365 -5.0354 -5.0020 -4.9997 -4.9885 -4.9828 1.8328 1.8575 3.4188 3.4966 3.6290 3.7611 4.6572 4.6691 4.8602 4.8679 5.1744 5.2226 6.2838 6.2865 9.2917 9.4174 9.7481 9.7512 12.3796 12.3962 13.6537 13.7156 14.0260 14.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8063 PWs) bands (ev): -37.4274 -37.4273 -36.9323 -36.9323 -5.8572 -5.8561 -5.8503 -5.8492 -5.0354 -5.0340 -5.0029 -4.9996 -4.9859 -4.9833 2.0360 2.0719 3.4565 3.4633 3.8574 3.9656 4.6503 4.6873 4.7746 4.8623 5.2380 5.2735 5.4743 5.6834 8.8979 9.0049 9.9475 9.9993 12.2857 12.3077 13.5095 13.5156 13.9600 14.0214 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 0.9826 0.0212 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): -37.4275 -37.4275 -36.9323 -36.9322 -5.8593 -5.8552 -5.8518 -5.8494 -5.0376 -5.0357 -5.0012 -4.9997 -4.9924 -4.9826 1.6478 1.6667 3.4279 3.4876 3.5673 3.6397 4.6634 4.6905 4.8313 4.8396 5.1243 5.2009 6.8996 6.9016 8.8830 8.9833 10.8028 10.8758 12.3350 12.3721 13.3746 13.3820 14.2493 14.3262 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 0.9941 0.0956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8056 PWs) bands (ev): -37.4277 -37.4277 -36.9321 -36.9321 -5.8600 -5.8550 -5.8548 -5.8508 -5.0408 -5.0395 -5.0005 -4.9987 -4.9975 -4.9865 1.1036 1.1083 3.4033 3.4590 3.4778 3.4984 4.6031 4.6115 4.9074 4.9336 5.0375 5.1385 8.7681 8.9453 9.4697 9.6872 11.9612 12.0477 12.4949 12.5429 13.2048 13.2670 13.9231 14.0059 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 0.6335 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): -37.4276 -37.4276 -36.9322 -36.9322 -5.8595 -5.8540 -5.8540 -5.8515 -5.0387 -5.0387 -5.0005 -5.0005 -4.9957 -4.9840 1.3092 1.3092 3.4039 3.4757 3.5320 3.5320 4.6374 4.6374 4.8762 4.8762 5.0702 5.1685 7.5176 7.5176 10.7782 10.7782 11.1976 11.2625 12.2621 12.2621 13.0188 13.0188 13.1020 13.1066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8048 PWs) bands (ev): -37.4276 -37.4276 -36.9322 -36.9322 -5.8594 -5.8567 -5.8525 -5.8502 -5.0396 -5.0388 -5.0004 -5.0002 -4.9932 -4.9856 1.2788 1.2849 3.3992 3.4445 3.5106 3.5462 4.6201 4.6212 4.8891 4.9497 5.0507 5.1469 8.1916 8.2747 9.7496 9.8246 10.2726 10.3832 12.5065 12.5550 13.3783 13.4055 14.2378 14.2944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8036 PWs) bands (ev): -37.4275 -37.4275 -36.9322 -36.9322 -5.8580 -5.8580 -5.8498 -5.8498 -5.0382 -5.0382 -4.9999 -4.9999 -4.9860 -4.9860 1.5851 1.5851 3.3907 3.3907 3.6045 3.6045 4.6176 4.6176 4.9767 4.9767 5.1141 5.1141 8.1520 8.1520 8.8545 8.8545 9.0426 9.0426 12.0384 12.0384 12.6450 12.6450 15.5118 15.5118 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 0.9993 0.9993 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8047 PWs) bands (ev): -37.4273 -37.4273 -36.9323 -36.9323 -5.8573 -5.8569 -5.8509 -5.8468 -5.0360 -5.0358 -5.0016 -4.9970 -4.9835 -4.9830 2.0767 2.1125 3.3788 3.4453 3.6409 3.7992 4.6001 4.6188 4.9807 5.0423 5.2000 5.2330 6.6553 6.7182 8.0828 8.2972 8.5376 8.5825 12.1548 12.1830 12.9458 12.9908 15.7961 15.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8041 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8580 -5.8564 -5.8502 -5.8453 -5.0341 -5.0338 -5.0032 -4.9941 -4.9864 -4.9813 2.3600 2.4386 3.4279 3.6198 3.7074 4.0573 4.4523 4.6914 4.9809 4.9857 5.2516 5.2647 5.6791 5.9472 7.4563 7.6076 8.7626 8.8158 12.1393 12.1647 14.3038 14.3154 15.4719 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8056 PWs) bands (ev): -37.4273 -37.4273 -36.9323 -36.9323 -5.8590 -5.8565 -5.8486 -5.8475 -5.0351 -5.0335 -5.0027 -4.9956 -4.9902 -4.9814 2.1332 2.1922 3.4837 3.5438 3.6378 3.8470 4.6067 4.7211 4.8409 4.8496 5.1852 5.1852 6.3052 6.5101 7.4028 7.5116 9.6222 9.6860 12.2006 12.2334 15.0951 15.1242 15.2325 15.2615 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 k = 0.0000 0.3299-0.2916 ( 8061 PWs) bands (ev): -37.4275 -37.4275 -36.9323 -36.9322 -5.8593 -5.8552 -5.8518 -5.8494 -5.0376 -5.0357 -5.0012 -4.9997 -4.9924 -4.9826 1.6478 1.6667 3.4279 3.4876 3.5673 3.6397 4.6634 4.6905 4.8313 4.8396 5.1243 5.2009 6.8996 6.9016 8.8830 8.9833 10.8028 10.8758 12.3350 12.3721 13.3746 13.3820 14.2493 14.3262 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 0.9941 0.0956 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): -37.4274 -37.4274 -36.9323 -36.9323 -5.8566 -5.8531 -5.8526 -5.8526 -5.0357 -5.0357 -5.0021 -5.0021 -4.9879 -4.9827 1.8306 1.8306 3.4224 3.4541 3.8339 3.8339 4.6782 4.6782 4.8171 4.8171 5.1689 5.2139 5.7661 5.7661 10.3266 10.3266 10.8668 10.9001 12.1380 12.1380 12.5986 12.6092 12.7263 12.7263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8035 PWs) bands (ev): -37.4274 -37.4274 -36.9323 -36.9323 -5.8580 -5.8558 -5.8517 -5.8487 -5.0365 -5.0354 -5.0020 -4.9997 -4.9885 -4.9828 1.8328 1.8575 3.4188 3.4966 3.6290 3.7611 4.6572 4.6691 4.8602 4.8679 5.1744 5.2226 6.2838 6.2865 9.2917 9.4174 9.7481 9.7512 12.3796 12.3962 13.6537 13.7156 14.0260 14.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8047 PWs) bands (ev): -37.4273 -37.4273 -36.9323 -36.9323 -5.8573 -5.8569 -5.8509 -5.8468 -5.0360 -5.0358 -5.0016 -4.9970 -4.9835 -4.9830 2.0767 2.1125 3.3788 3.4453 3.6409 3.7992 4.6001 4.6188 4.9807 5.0423 5.2000 5.2330 6.6553 6.7182 8.0828 8.2972 8.5376 8.5825 12.1548 12.1830 12.9458 12.9908 15.7961 15.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8072 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9324 -5.8562 -5.8562 -5.8486 -5.8486 -5.0353 -5.0353 -4.9990 -4.9990 -4.9798 -4.9798 2.4541 2.4541 3.3301 3.3301 3.9370 3.9370 4.4965 4.4965 5.2125 5.2125 5.2660 5.2660 6.1480 6.1480 7.7914 7.7914 7.9766 7.9766 11.9319 11.9319 12.2527 12.2527 17.3907 17.3907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8050 PWs) bands (ev): -37.4272 -37.4272 -36.9324 -36.9324 -5.8574 -5.8544 -5.8516 -5.8452 -5.0347 -5.0341 -5.0023 -4.9946 -4.9828 -4.9785 2.5732 2.6485 3.3388 3.4357 3.9428 4.2103 4.3247 4.5046 5.1648 5.2461 5.3916 5.3917 5.6005 5.7471 7.3362 7.4826 7.9742 8.0219 12.0451 12.0694 12.7933 12.8302 17.5153 17.5592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8041 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8580 -5.8564 -5.8502 -5.8453 -5.0341 -5.0338 -5.0032 -4.9941 -4.9864 -4.9813 2.3600 2.4386 3.4279 3.6198 3.7074 4.0573 4.4523 4.6914 4.9809 4.9857 5.2516 5.2647 5.6791 5.9472 7.4563 7.6076 8.7626 8.8158 12.1393 12.1647 14.3038 14.3154 15.4719 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8063 PWs) bands (ev): -37.4274 -37.4273 -36.9323 -36.9323 -5.8572 -5.8561 -5.8503 -5.8492 -5.0354 -5.0340 -5.0029 -4.9996 -4.9859 -4.9833 2.0360 2.0719 3.4565 3.4633 3.8574 3.9656 4.6503 4.6873 4.7746 4.8623 5.2380 5.2735 5.4743 5.6834 8.8979 9.0049 9.9475 9.9993 12.2857 12.3077 13.5095 13.5156 13.9600 14.0214 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 0.9826 0.0212 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): -37.4276 -37.4276 -36.9322 -36.9322 -5.8594 -5.8567 -5.8525 -5.8502 -5.0396 -5.0388 -5.0004 -5.0002 -4.9932 -4.9856 1.2788 1.2849 3.3992 3.4445 3.5106 3.5462 4.6201 4.6212 4.8891 4.9497 5.0507 5.1469 8.1916 8.2747 9.7496 9.8246 10.2726 10.3832 12.5065 12.5550 13.3783 13.4055 14.2378 14.2944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8056 PWs) bands (ev): -37.4277 -37.4277 -36.9321 -36.9321 -5.8600 -5.8550 -5.8548 -5.8508 -5.0408 -5.0395 -5.0005 -4.9987 -4.9975 -4.9865 1.1036 1.1083 3.4033 3.4590 3.4778 3.4984 4.6031 4.6115 4.9074 4.9336 5.0375 5.1385 8.7681 8.9453 9.4697 9.6872 11.9612 12.0477 12.4949 12.5429 13.2048 13.2670 13.9231 14.0059 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 0.6335 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): -37.4274 -37.4274 -36.9323 -36.9323 -5.8588 -5.8565 -5.8514 -5.8478 -5.0374 -5.0360 -5.0014 -4.9983 -4.9895 -4.9831 1.7392 1.7643 3.4194 3.4745 3.5451 3.6615 4.6378 4.6683 4.8754 4.9183 5.1309 5.1996 7.2425 7.3325 8.2110 8.3947 9.5988 9.7946 12.9173 12.9900 13.1826 13.2773 14.1183 14.3250 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 k = 0.1429 0.2474-0.6999 ( 8058 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8577 -5.8570 -5.8505 -5.8459 -5.0349 -5.0338 -5.0031 -4.9958 -4.9863 -4.9828 2.1982 2.2649 3.4735 3.5302 3.6771 3.9289 4.5694 4.6996 4.8371 4.9498 5.2014 5.2756 5.9208 6.1167 7.8054 7.9613 8.9405 9.1096 12.8481 12.8918 13.5901 13.7772 14.8710 14.9788 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 0.7114 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): -37.4274 -37.4274 -36.9323 -36.9323 -5.8580 -5.8558 -5.8517 -5.8487 -5.0365 -5.0354 -5.0020 -4.9997 -4.9885 -4.9828 1.8328 1.8575 3.4188 3.4966 3.6290 3.7611 4.6572 4.6691 4.8602 4.8679 5.1744 5.2226 6.2838 6.2865 9.2917 9.4174 9.7481 9.7512 12.3796 12.3962 13.6537 13.7156 14.0260 14.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8061 PWs) bands (ev): -37.4275 -37.4275 -36.9323 -36.9322 -5.8593 -5.8552 -5.8518 -5.8494 -5.0376 -5.0357 -5.0012 -4.9997 -4.9924 -4.9826 1.6478 1.6667 3.4279 3.4876 3.5673 3.6397 4.6634 4.6905 4.8313 4.8396 5.1243 5.2009 6.8996 6.9016 8.8830 8.9833 10.8028 10.8758 12.3350 12.3721 13.3746 13.3820 14.2493 14.3262 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 0.9941 0.0956 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): -37.4274 -37.4274 -36.9323 -36.9323 -5.8588 -5.8565 -5.8514 -5.8478 -5.0374 -5.0360 -5.0014 -4.9983 -4.9895 -4.9831 1.7392 1.7643 3.4194 3.4745 3.5451 3.6615 4.6378 4.6683 4.8754 4.9183 5.1309 5.1996 7.2425 7.3325 8.2110 8.3947 9.5988 9.7946 12.9173 12.9900 13.1826 13.2773 14.1183 14.3250 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 k = 0.1429 0.4124 0.2916 ( 8047 PWs) bands (ev): -37.4273 -37.4273 -36.9323 -36.9323 -5.8573 -5.8569 -5.8509 -5.8468 -5.0360 -5.0358 -5.0016 -4.9970 -4.9835 -4.9830 2.0767 2.1125 3.3788 3.4453 3.6409 3.7992 4.6001 4.6188 4.9807 5.0423 5.2000 5.2330 6.6553 6.7182 8.0828 8.2972 8.5376 8.5825 12.1548 12.1830 12.9458 12.9908 15.7961 15.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8076 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9324 -5.8576 -5.8554 -5.8519 -5.8444 -5.0349 -5.0338 -5.0030 -4.9934 -4.9840 -4.9810 2.4370 2.5289 3.4171 3.4923 3.7287 4.0458 4.4662 4.6086 5.0479 5.0789 5.2561 5.3440 5.9501 6.1087 7.4117 7.6137 7.9937 8.1129 12.7313 12.7770 12.9314 12.9872 15.6404 15.7705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8051 PWs) bands (ev): -37.4272 -37.4272 -36.9324 -36.9324 -5.8579 -5.8561 -5.8513 -5.8435 -5.0344 -5.0327 -5.0038 -4.9903 -4.9875 -4.9816 2.4859 2.6043 3.4978 3.6558 3.6908 4.1240 4.3583 4.7126 4.9185 5.0921 5.1274 5.2731 5.8365 6.1012 7.0535 7.2548 8.1578 8.2570 12.9021 12.9124 14.0973 14.1538 15.2872 15.3880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8058 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8577 -5.8570 -5.8505 -5.8459 -5.0349 -5.0338 -5.0031 -4.9958 -4.9863 -4.9828 2.1982 2.2649 3.4735 3.5302 3.6771 3.9289 4.5694 4.6996 4.8371 4.9498 5.2014 5.2756 5.9208 6.1167 7.8054 7.9613 8.9405 9.1096 12.8481 12.8918 13.5901 13.7772 14.8710 14.9788 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 0.7114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8063 PWs) bands (ev): -37.4274 -37.4273 -36.9323 -36.9323 -5.8572 -5.8561 -5.8503 -5.8492 -5.0354 -5.0340 -5.0029 -4.9996 -4.9859 -4.9833 2.0360 2.0719 3.4565 3.4633 3.8574 3.9656 4.6503 4.6873 4.7746 4.8623 5.2380 5.2735 5.4743 5.6834 8.8979 9.0049 9.9475 9.9993 12.2857 12.3077 13.5095 13.5156 13.9600 14.0214 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 0.9826 0.0212 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): -37.4273 -37.4273 -36.9324 -36.9323 -5.8577 -5.8570 -5.8505 -5.8459 -5.0349 -5.0338 -5.0031 -4.9958 -4.9863 -4.9828 2.1982 2.2649 3.4735 3.5302 3.6771 3.9289 4.5694 4.6996 4.8371 4.9498 5.2014 5.2756 5.9208 6.1167 7.8054 7.9613 8.9405 9.1096 12.8481 12.8918 13.5901 13.7772 14.8710 14.9788 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 0.7114 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): -37.4273 -37.4273 -36.9324 -36.9324 -5.8576 -5.8554 -5.8519 -5.8444 -5.0349 -5.0338 -5.0030 -4.9934 -4.9840 -4.9810 2.4370 2.5289 3.4171 3.4923 3.7287 4.0458 4.4662 4.6086 5.0479 5.0789 5.2561 5.3440 5.9501 6.1087 7.4117 7.6137 7.9937 8.1129 12.7313 12.7770 12.9314 12.9872 15.6404 15.7705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8050 PWs) bands (ev): -37.4272 -37.4272 -36.9324 -36.9324 -5.8574 -5.8544 -5.8516 -5.8452 -5.0347 -5.0341 -5.0023 -4.9946 -4.9828 -4.9785 2.5732 2.6485 3.3388 3.4357 3.9428 4.2103 4.3247 4.5046 5.1648 5.2461 5.3916 5.3917 5.6005 5.7471 7.3362 7.4826 7.9742 8.0219 12.0451 12.0694 12.7933 12.8302 17.5153 17.5592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8041 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8580 -5.8564 -5.8502 -5.8453 -5.0341 -5.0338 -5.0032 -4.9941 -4.9864 -4.9813 2.3600 2.4386 3.4279 3.6198 3.7074 4.0573 4.4523 4.6914 4.9809 4.9857 5.2516 5.2647 5.6791 5.9472 7.4563 7.6076 8.7626 8.8158 12.1393 12.1647 14.3038 14.3154 15.4719 15.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8058 PWs) bands (ev): -37.4273 -37.4273 -36.9324 -36.9323 -5.8577 -5.8570 -5.8505 -5.8459 -5.0349 -5.0338 -5.0031 -4.9958 -4.9863 -4.9828 2.1982 2.2649 3.4735 3.5302 3.6771 3.9289 4.5694 4.6996 4.8371 4.9498 5.2014 5.2756 5.9208 6.1167 7.8054 7.9613 8.9405 9.1096 12.8481 12.8918 13.5901 13.7772 14.8710 14.9788 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 0.7114 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): -37.4273 -37.4273 -36.9323 -36.9323 -5.8590 -5.8565 -5.8486 -5.8475 -5.0351 -5.0335 -5.0027 -4.9956 -4.9902 -4.9814 2.1332 2.1922 3.4837 3.5438 3.6378 3.8470 4.6067 4.7211 4.8409 4.8496 5.1852 5.1852 6.3052 6.5101 7.4028 7.5116 9.6222 9.6860 12.2006 12.2334 15.0951 15.1241 15.2325 15.2612 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 k = 0.2857-0.6598-0.2916 ( 8051 PWs) bands (ev): -37.4272 -37.4272 -36.9324 -36.9324 -5.8579 -5.8561 -5.8513 -5.8435 -5.0344 -5.0327 -5.0038 -4.9903 -4.9875 -4.9816 2.4859 2.6043 3.4978 3.6558 3.6908 4.1240 4.3583 4.7126 4.9185 5.0921 5.1274 5.2731 5.8365 6.1012 7.0535 7.2548 8.1578 8.2570 12.9021 12.9124 14.0973 14.1538 15.2872 15.3880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9528 ev ! total energy = -255.13035934 Ry Harris-Foulkes estimate = -255.13035934 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.11309568 Ry hartree contribution = 53.09953826 Ry xc contribution = -85.30248328 Ry ewald contribution = -157.81417303 Ry smearing contrib. (-TS) = -0.00014562 Ry convergence has been achieved in 9 iterations Writing output data file Li2InAu.save init_run : 7.20s CPU 3.77s WALL ( 1 calls) electrons : 161.16s CPU 83.73s WALL ( 1 calls) Called by init_run: wfcinit : 6.31s CPU 3.26s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 133.34s CPU 69.03s WALL ( 10 calls) sum_band : 25.69s CPU 13.41s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.10s CPU 0.05s WALL ( 10 calls) newd : 2.00s CPU 1.21s WALL ( 10 calls) mix_rho : 0.09s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.29s WALL ( 924 calls) cegterg : 128.48s CPU 66.55s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.25s CPU 1.67s WALL ( 440 calls) addusdens : 1.14s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 98.85s CPU 51.36s WALL ( 1856 calls) s_psi : 3.52s CPU 1.80s WALL ( 1856 calls) g_psi : 0.18s CPU 0.08s WALL ( 1372 calls) cdiaghg : 20.91s CPU 10.75s WALL ( 1768 calls) cegterg:over : 3.48s CPU 1.81s WALL ( 1372 calls) cegterg:upda : 2.97s CPU 1.54s WALL ( 1372 calls) cegterg:last : 1.23s CPU 0.61s WALL ( 473 calls) cdiaghg:chol : 1.20s CPU 0.63s WALL ( 1768 calls) cdiaghg:inve : 0.49s CPU 0.24s WALL ( 1768 calls) cdiaghg:para : 1.22s CPU 0.60s WALL ( 3536 calls) Called by h_psi: h_psi:vloc : 91.21s CPU 47.41s WALL ( 1856 calls) h_psi:vnl : 7.44s CPU 3.82s WALL ( 1856 calls) add_vuspsi : 4.11s CPU 2.10s WALL ( 1856 calls) General routines calbec : 4.35s CPU 2.25s WALL ( 2296 calls) fft : 0.30s CPU 0.15s WALL ( 304 calls) ffts : 0.05s CPU 0.03s WALL ( 80 calls) fftw : 105.18s CPU 54.51s WALL ( 221488 calls) interpolate : 0.12s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 39.42s CPU 20.26s WALL ( 221872 calls) PWSCF : 2m53.12s CPU 1m33.49s WALL This run was terminated on: 6:12:16 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=