Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:38 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 69 62 17 2274 1937 288 Max 70 63 18 2277 1954 290 Sum 2491 2233 637 81931 70049 10417 bravais-lattice index = 14 lattice parameter (alat) = 8.8860 a.u. unit-cell volume = 496.1368 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 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)= 8.885983 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 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: 81931 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 500, 40) NL pseudopotentials 0.37 Mb ( 250, 96) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2276) G-vector shells 0.00 Mb ( 544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 500, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 31.98982, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -269.63530400 Ry Harris-Foulkes estimate = -269.78642737 Ry estimated scf accuracy < 0.20156477 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.9 secs total energy = -269.68323044 Ry Harris-Foulkes estimate = -269.82018234 Ry estimated scf accuracy < 0.27360233 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.9 secs total energy = -269.73389918 Ry Harris-Foulkes estimate = -269.73466446 Ry estimated scf accuracy < 0.00160381 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 5.9 total cpu time spent up to now is 54.2 secs total energy = -269.73624810 Ry Harris-Foulkes estimate = -269.73638902 Ry estimated scf accuracy < 0.00034233 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.1 total cpu time spent up to now is 60.8 secs total energy = -269.73624816 Ry Harris-Foulkes estimate = -269.73627203 Ry estimated scf accuracy < 0.00004232 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.5 total cpu time spent up to now is 70.5 secs total energy = -269.73626780 Ry Harris-Foulkes estimate = -269.73627171 Ry estimated scf accuracy < 0.00001009 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -269.73626859 Ry Harris-Foulkes estimate = -269.73626898 Ry estimated scf accuracy < 0.00000071 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 88.7 secs total energy = -269.73626892 Ry Harris-Foulkes estimate = -269.73626898 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 96.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -37.2634 -37.2634 -36.8528 -36.8528 -14.2518 -14.2518 -14.2518 -14.2518 -11.3004 -11.3004 -11.2760 -11.2760 -11.2760 -11.2760 -2.0021 -2.0021 4.1133 4.1133 4.1133 4.1133 4.7006 4.7006 5.7342 5.7342 5.7342 5.7342 8.8632 8.8632 9.8407 9.8407 11.4917 11.4917 11.4917 11.4917 11.9585 11.9585 12.6135 12.6135 12.6135 12.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8756 PWs) bands (ev): -37.2633 -37.2633 -36.8528 -36.8528 -14.2521 -14.2515 -14.2515 -14.2511 -11.2995 -11.2995 -11.2763 -11.2763 -11.2760 -11.2741 -1.8939 -1.8939 4.0929 4.1123 4.1123 4.1567 4.6912 4.6912 5.6515 5.6515 5.7025 5.8065 8.1813 8.1813 9.7132 9.7132 10.4875 10.4875 10.9248 11.0343 12.5101 12.5101 13.0340 13.0572 13.4167 13.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8772 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2520 -14.2508 -14.2508 -14.2508 -11.2975 -11.2975 -11.2770 -11.2770 -11.2742 -11.2718 -1.6258 -1.6258 4.0946 4.0946 4.1000 4.1811 4.7084 4.7084 5.4363 5.4363 5.7550 5.8937 6.8969 6.8969 9.2854 9.2854 9.9927 9.9927 10.2791 10.4024 12.6292 12.6292 12.8330 12.8432 14.5188 14.5188 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 0.5242 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8775 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8530 -14.2515 -14.2509 -14.2502 -14.2502 -11.2960 -11.2960 -11.2775 -11.2775 -11.2719 -11.2708 -1.3779 -1.3779 4.1246 4.1346 4.1346 4.1606 4.6527 4.6527 5.1616 5.1616 5.8756 5.9408 6.1738 6.1738 8.9023 8.9023 9.8757 9.8757 9.9249 9.9814 12.4794 12.4915 12.4978 12.4978 14.6602 14.6602 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 k = 0.0000 0.1650-0.0583 ( 8756 PWs) bands (ev): -37.2633 -37.2633 -36.8528 -36.8528 -14.2521 -14.2515 -14.2515 -14.2511 -11.2995 -11.2995 -11.2763 -11.2763 -11.2760 -11.2741 -1.8939 -1.8939 4.0929 4.1123 4.1123 4.1567 4.6912 4.6912 5.6515 5.6515 5.7025 5.8065 8.1813 8.1813 9.7132 9.7132 10.4875 10.4875 10.9248 11.0343 12.5101 12.5101 13.0340 13.0572 13.4167 13.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8789 PWs) bands (ev): -37.2633 -37.2633 -36.8528 -36.8528 -14.2519 -14.2519 -14.2511 -14.2511 -11.2992 -11.2992 -11.2764 -11.2764 -11.2747 -11.2747 -1.8568 -1.8568 4.0788 4.0788 4.1647 4.1647 4.6819 4.6819 5.6430 5.6430 5.7526 5.7526 8.1716 8.1716 9.3460 9.3460 9.9476 9.9476 11.5853 11.5853 12.0918 12.0918 13.2849 13.2849 13.6446 13.6447 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8793 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2519 -14.2514 -14.2507 -14.2504 -11.2978 -11.2975 -11.2766 -11.2762 -11.2745 -11.2724 -1.6400 -1.6359 4.0351 4.0547 4.1802 4.2164 4.6859 4.6925 5.4879 5.5824 5.7000 5.8595 7.2108 7.2455 8.6960 8.8258 9.1244 9.3018 11.3762 11.5531 12.3021 12.3048 13.2316 13.3936 13.8125 13.8474 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8744 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2512 -14.2502 -14.2498 -11.2963 -11.2955 -11.2770 -11.2767 -11.2725 -11.2711 -1.3780 -1.3667 4.0127 4.1066 4.2001 4.2180 4.6869 4.7106 5.2540 5.2939 5.8349 5.9287 6.2857 6.3148 8.2098 8.3425 8.8124 8.9377 11.0350 11.1575 12.5352 12.6494 13.3803 13.3889 14.3494 14.4330 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8758 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2511 -14.2500 -14.2497 -11.2959 -11.2948 -11.2775 -11.2766 -11.2716 -11.2711 -1.2894 -1.2743 4.0485 4.1601 4.2119 4.2844 4.5790 4.6849 5.0252 5.2055 5.9084 5.9311 6.0275 6.1734 7.9420 8.0661 9.0243 9.0361 10.8016 10.9077 12.7268 12.8322 13.1702 13.1968 15.0231 15.0374 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8763 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8529 -14.2518 -14.2510 -14.2503 -14.2501 -11.2968 -11.2959 -11.2771 -11.2765 -11.2735 -11.2712 -1.4635 -1.4528 4.0587 4.0957 4.1594 4.2106 4.7156 4.7239 5.2730 5.3749 5.7853 5.9173 6.5051 6.5959 8.0297 8.1763 9.6048 9.6348 10.7395 10.8370 12.9548 13.0500 13.1883 13.2792 14.5217 14.6255 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 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8775 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2521 -14.2512 -14.2511 -14.2506 -11.2984 -11.2980 -11.2765 -11.2764 -11.2753 -11.2727 -1.7321 -1.7282 4.0720 4.0972 4.1252 4.1921 4.6927 4.6958 5.5431 5.5582 5.7013 5.8548 7.5154 7.5176 8.7209 8.8607 10.1763 10.2600 10.8841 10.8879 12.9776 13.0197 13.1581 13.3685 13.6175 13.7400 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 0.9995 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8772 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2520 -14.2508 -14.2508 -14.2508 -11.2975 -11.2975 -11.2770 -11.2770 -11.2742 -11.2718 -1.6258 -1.6258 4.0946 4.0946 4.1000 4.1811 4.7084 4.7084 5.4363 5.4363 5.7550 5.8937 6.8969 6.8969 9.2854 9.2854 9.9927 9.9927 10.2791 10.4024 12.6292 12.6292 12.8330 12.8432 14.5188 14.5188 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 0.5242 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8793 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2519 -14.2514 -14.2507 -14.2504 -11.2978 -11.2975 -11.2766 -11.2762 -11.2745 -11.2724 -1.6400 -1.6359 4.0351 4.0547 4.1802 4.2164 4.6859 4.6925 5.4879 5.5824 5.7000 5.8595 7.2108 7.2455 8.6960 8.8258 9.1244 9.3018 11.3762 11.5531 12.3021 12.3048 13.2316 13.3936 13.8125 13.8474 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8752 PWs) bands (ev): -37.2631 -37.2631 -36.8529 -36.8529 -14.2515 -14.2515 -14.2501 -14.2501 -11.2969 -11.2969 -11.2759 -11.2759 -11.2729 -11.2729 -1.4863 -1.4863 3.9453 3.9453 4.2855 4.2855 4.6677 4.6677 5.5899 5.5899 5.7860 5.7860 7.0844 7.0844 8.0948 8.0948 8.4345 8.4345 11.3959 11.3959 11.6757 11.6757 14.0343 14.0343 15.0696 15.0696 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 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8773 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2501 -14.2494 -11.2960 -11.2953 -11.2761 -11.2754 -11.2722 -11.2717 -1.2704 -1.2584 3.8457 3.9254 4.3368 4.3416 4.6652 4.6933 5.5204 5.5781 5.8065 5.9148 6.3945 6.4218 7.5082 7.6004 7.8905 8.0214 11.2308 11.3014 11.9754 12.1646 14.3260 14.3305 15.2199 15.2379 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 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8741 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2509 -14.2499 -14.2490 -11.2954 -11.2941 -11.2767 -11.2746 -11.2722 -11.2714 -1.1580 -1.1341 3.8870 4.1293 4.3502 4.3558 4.6049 4.7164 5.0878 5.4303 5.8570 5.9472 5.9938 6.1990 7.0943 7.1835 8.0998 8.1110 11.1236 11.1262 13.0798 13.4120 14.3198 14.3647 15.0136 15.0339 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 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8772 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2517 -14.2510 -14.2498 -14.2495 -11.2958 -11.2943 -11.2771 -11.2750 -11.2732 -11.2711 -1.2523 -1.2298 3.9982 4.1769 4.2725 4.2996 4.7274 4.8019 4.8420 5.3732 5.8517 5.9079 6.0687 6.5147 7.0182 7.2530 8.7628 8.8236 10.9897 11.0559 13.4736 14.0444 14.2830 14.4042 14.4927 14.5191 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8763 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8529 -14.2518 -14.2510 -14.2503 -14.2501 -11.2968 -11.2959 -11.2771 -11.2765 -11.2735 -11.2712 -1.4635 -1.4528 4.0587 4.0957 4.1594 4.2106 4.7156 4.7239 5.2730 5.3749 5.7853 5.9173 6.5051 6.5959 8.0297 8.1763 9.6048 9.6348 10.7395 10.8370 12.9548 13.0500 13.1883 13.2792 14.5217 14.6252 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 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8775 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8530 -14.2515 -14.2509 -14.2502 -14.2502 -11.2960 -11.2960 -11.2775 -11.2775 -11.2719 -11.2708 -1.3779 -1.3779 4.1246 4.1346 4.1346 4.1606 4.6527 4.6527 5.1616 5.1616 5.8756 5.9408 6.1738 6.1738 8.9023 8.9023 9.8757 9.8757 9.9249 9.9814 12.4794 12.4915 12.4978 12.4978 14.6602 14.6602 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 k = 0.0000 0.4949-0.0000 ( 8744 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2512 -14.2502 -14.2498 -11.2963 -11.2955 -11.2770 -11.2767 -11.2725 -11.2711 -1.3780 -1.3667 4.0127 4.1066 4.2001 4.2180 4.6869 4.7106 5.2540 5.2939 5.8349 5.9287 6.2857 6.3148 8.2098 8.3425 8.8124 8.9377 11.0350 11.1575 12.5352 12.6494 13.3803 13.3889 14.3494 14.4330 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8773 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2501 -14.2494 -11.2960 -11.2953 -11.2761 -11.2754 -11.2722 -11.2717 -1.2704 -1.2584 3.8457 3.9254 4.3368 4.3416 4.6652 4.6933 5.5204 5.5781 5.8065 5.9148 6.3945 6.4218 7.5082 7.6004 7.8905 8.0214 11.2308 11.3014 11.9754 12.1646 14.3260 14.3305 15.2199 15.2379 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 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8780 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2511 -14.2511 -14.2495 -14.2495 -11.2953 -11.2953 -11.2753 -11.2753 -11.2713 -11.2713 -1.1258 -1.1258 3.7133 3.7133 4.4675 4.4675 4.6319 4.6319 5.7976 5.7976 5.9248 5.9248 6.2752 6.2752 7.0815 7.0815 7.4852 7.4852 10.9557 10.9557 11.5327 11.5327 15.5471 15.5471 16.8442 16.8442 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 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8762 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2514 -14.2505 -14.2501 -14.2489 -11.2952 -11.2945 -11.2760 -11.2743 -11.2718 -11.2710 -1.0794 -1.0620 3.7031 3.8273 4.4709 4.4717 4.5824 4.6782 5.6331 5.7468 5.9073 6.0156 6.0629 6.0740 6.9072 6.9424 7.4424 7.4726 11.0338 11.1179 11.8991 12.0694 15.3817 15.6539 16.5449 16.6675 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 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8741 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2509 -14.2499 -14.2490 -11.2954 -11.2941 -11.2767 -11.2746 -11.2722 -11.2714 -1.1580 -1.1341 3.8870 4.1293 4.3502 4.3558 4.6049 4.7164 5.0878 5.4303 5.8570 5.9472 5.9938 6.1990 7.0943 7.1835 8.0998 8.1110 11.1236 11.1262 13.0798 13.4120 14.3198 14.3647 15.0136 15.0339 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 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8758 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2511 -14.2500 -14.2497 -11.2959 -11.2948 -11.2775 -11.2766 -11.2716 -11.2711 -1.2894 -1.2743 4.0485 4.1601 4.2119 4.2844 4.5790 4.6849 5.0252 5.2055 5.9084 5.9311 6.0275 6.1734 7.9420 8.0661 9.0243 9.0361 10.8016 10.9077 12.7268 12.8322 13.1702 13.1968 15.0231 15.0374 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8793 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2519 -14.2514 -14.2507 -14.2504 -11.2978 -11.2975 -11.2766 -11.2762 -11.2745 -11.2724 -1.6400 -1.6359 4.0351 4.0547 4.1802 4.2164 4.6859 4.6925 5.4879 5.5824 5.7000 5.8595 7.2108 7.2455 8.6960 8.8258 9.1244 9.3018 11.3762 11.5531 12.3021 12.3048 13.2316 13.3936 13.8125 13.8474 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8775 PWs) bands (ev): -37.2632 -37.2632 -36.8529 -36.8529 -14.2521 -14.2512 -14.2511 -14.2506 -11.2984 -11.2980 -11.2765 -11.2764 -11.2753 -11.2727 -1.7321 -1.7282 4.0720 4.0972 4.1252 4.1921 4.6927 4.6958 5.5431 5.5582 5.7013 5.8548 7.5154 7.5176 8.7209 8.8607 10.1763 10.2600 10.8841 10.8879 12.9776 13.0197 13.1581 13.3685 13.6175 13.7400 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 0.9995 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8772 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8530 -14.2517 -14.2513 -14.2503 -14.2497 -11.2966 -11.2958 -11.2766 -11.2758 -11.2735 -11.2716 -1.4194 -1.4074 3.9777 4.0434 4.2201 4.2650 4.6874 4.7231 5.3648 5.5018 5.7562 5.9053 6.6054 6.7366 7.6294 7.8687 8.6849 8.8825 11.5064 11.6095 12.4203 12.5468 13.1893 13.5591 14.5950 15.0189 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8740 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2500 -14.2492 -11.2956 -11.2944 -11.2769 -11.2753 -11.2724 -11.2713 -1.2229 -1.2009 3.9808 4.1721 4.2369 4.3073 4.6424 4.7430 5.0077 5.4042 5.8813 5.9406 6.0256 6.3031 7.2300 7.4238 8.2727 8.3967 11.4641 11.5494 12.8064 12.8863 13.7720 14.2061 14.7594 15.0560 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 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8744 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2512 -14.2502 -14.2498 -11.2963 -11.2955 -11.2770 -11.2767 -11.2725 -11.2711 -1.3780 -1.3667 4.0127 4.1066 4.2001 4.2180 4.6869 4.7106 5.2540 5.2939 5.8349 5.9287 6.2857 6.3148 8.2098 8.3425 8.8124 8.9377 11.0350 11.1575 12.5352 12.6494 13.3803 13.3889 14.3494 14.4330 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8763 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8529 -14.2518 -14.2510 -14.2503 -14.2501 -11.2968 -11.2959 -11.2771 -11.2765 -11.2735 -11.2712 -1.4635 -1.4528 4.0588 4.0957 4.1594 4.2106 4.7156 4.7239 5.2730 5.3749 5.7853 5.9173 6.5051 6.5959 8.0297 8.1763 9.6048 9.6348 10.7395 10.8370 12.9548 13.0500 13.1883 13.2792 14.5216 14.6252 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 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8772 PWs) bands (ev): -37.2631 -37.2631 -36.8530 -36.8530 -14.2517 -14.2513 -14.2503 -14.2497 -11.2966 -11.2958 -11.2766 -11.2758 -11.2735 -11.2716 -1.4194 -1.4074 3.9777 4.0434 4.2201 4.2650 4.6874 4.7231 5.3648 5.5018 5.7562 5.9053 6.6054 6.7366 7.6294 7.8687 8.6849 8.8825 11.5064 11.6095 12.4203 12.5468 13.1893 13.5591 14.5950 15.0187 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8773 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2501 -14.2494 -11.2960 -11.2953 -11.2761 -11.2754 -11.2722 -11.2717 -1.2704 -1.2584 3.8457 3.9254 4.3368 4.3416 4.6652 4.6933 5.5204 5.5781 5.8065 5.9148 6.3945 6.4218 7.5082 7.6004 7.8905 8.0214 11.2308 11.3014 11.9754 12.1646 14.3260 14.3305 15.2199 15.2379 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 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8741 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2513 -14.2508 -14.2502 -14.2489 -11.2953 -11.2944 -11.2761 -11.2743 -11.2720 -11.2715 -1.1273 -1.1058 3.8074 3.9681 4.3452 4.4141 4.5989 4.7356 5.3073 5.6932 5.9260 5.9949 6.0393 6.2838 6.8486 7.1241 7.5234 7.6889 11.5122 11.6697 12.0229 12.3351 14.3353 14.5277 16.0398 16.5225 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 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8745 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2514 -14.2510 -14.2500 -14.2487 -11.2950 -11.2938 -11.2764 -11.2734 -11.2731 -11.2715 -1.1070 -1.0787 3.9269 4.1994 4.2902 4.4328 4.4715 4.7578 4.9641 5.6493 5.8141 5.9302 6.0972 6.3153 6.6798 6.9126 7.6819 7.7834 11.7166 11.7601 12.9308 13.2673 13.9094 14.1859 15.2281 15.4512 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8740 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2500 -14.2492 -11.2956 -11.2944 -11.2769 -11.2753 -11.2724 -11.2713 -1.2229 -1.2009 3.9808 4.1721 4.2369 4.3073 4.6424 4.7430 5.0077 5.4042 5.8813 5.9406 6.0256 6.3031 7.2300 7.4238 8.2727 8.3967 11.4641 11.5494 12.8064 12.8863 13.7720 14.2061 14.7594 15.0560 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 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8758 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2511 -14.2500 -14.2497 -11.2959 -11.2948 -11.2775 -11.2766 -11.2716 -11.2711 -1.2894 -1.2743 4.0485 4.1601 4.2119 4.2844 4.5790 4.6849 5.0252 5.2055 5.9084 5.9311 6.0275 6.1734 7.9420 8.0661 9.0243 9.0361 10.8016 10.9077 12.7268 12.8322 13.1702 13.1968 15.0231 15.0374 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8740 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2500 -14.2492 -11.2956 -11.2944 -11.2769 -11.2753 -11.2724 -11.2713 -1.2229 -1.2009 3.9808 4.1721 4.2369 4.3073 4.6424 4.7430 5.0077 5.4042 5.8813 5.9406 6.0256 6.3031 7.2300 7.4238 8.2727 8.3967 11.4641 11.5494 12.8064 12.8863 13.7720 14.2061 14.7594 15.0560 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 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8741 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2513 -14.2508 -14.2502 -14.2489 -11.2953 -11.2944 -11.2761 -11.2743 -11.2720 -11.2715 -1.1273 -1.1058 3.8074 3.9681 4.3452 4.4141 4.5989 4.7356 5.3073 5.6932 5.9260 5.9949 6.0393 6.2838 6.8486 7.1241 7.5234 7.6889 11.5122 11.6697 12.0229 12.3351 14.3353 14.5277 16.0398 16.5223 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 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8762 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2514 -14.2505 -14.2501 -14.2489 -11.2952 -11.2945 -11.2760 -11.2743 -11.2718 -11.2710 -1.0794 -1.0620 3.7031 3.8273 4.4709 4.4717 4.5824 4.6782 5.6331 5.7468 5.9073 6.0156 6.0629 6.0740 6.9072 6.9424 7.4424 7.4726 11.0338 11.1179 11.8991 12.0694 15.3817 15.6539 16.5448 16.6674 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 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8741 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2515 -14.2509 -14.2499 -14.2490 -11.2954 -11.2941 -11.2767 -11.2746 -11.2722 -11.2714 -1.1580 -1.1341 3.8870 4.1293 4.3502 4.3558 4.6049 4.7164 5.0878 5.4303 5.8570 5.9472 5.9938 6.1990 7.0943 7.1835 8.0998 8.1110 11.1236 11.1262 13.0798 13.4120 14.3198 14.3647 15.0136 15.0339 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 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8740 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2514 -14.2512 -14.2500 -14.2492 -11.2956 -11.2944 -11.2769 -11.2753 -11.2724 -11.2713 -1.2229 -1.2009 3.9808 4.1721 4.2369 4.3073 4.6424 4.7430 5.0077 5.4042 5.8813 5.9406 6.0256 6.3031 7.2300 7.4238 8.2727 8.3967 11.4641 11.5494 12.8064 12.8863 13.7720 14.2061 14.7594 15.0560 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 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8772 PWs) bands (ev): -37.2630 -37.2630 -36.8530 -36.8530 -14.2517 -14.2510 -14.2498 -14.2495 -11.2958 -11.2943 -11.2771 -11.2750 -11.2732 -11.2711 -1.2523 -1.2298 3.9982 4.1769 4.2725 4.2996 4.7274 4.8019 4.8420 5.3732 5.8517 5.9079 6.0687 6.5147 7.0182 7.2530 8.7628 8.8236 10.9897 11.0559 13.4736 14.0444 14.2830 14.4042 14.4927 14.5191 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8745 PWs) bands (ev): -37.2629 -37.2629 -36.8530 -36.8530 -14.2514 -14.2510 -14.2500 -14.2487 -11.2950 -11.2938 -11.2764 -11.2734 -11.2731 -11.2715 -1.1070 -1.0787 3.9269 4.1994 4.2902 4.4328 4.4715 4.7578 4.9641 5.6493 5.8141 5.9302 6.0972 6.3153 6.6798 6.9126 7.6819 7.7834 11.7166 11.7601 12.9308 13.2673 13.9094 14.1859 15.2281 15.4512 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 0.0000 0.0000 the Fermi energy is 10.2804 ev ! total energy = -269.73626895 Ry Harris-Foulkes estimate = -269.73626895 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -76.74517460 Ry hartree contribution = 56.94216264 Ry xc contribution = -71.44023770 Ry ewald contribution = -178.49298636 Ry smearing contrib. (-TS) = -0.00003293 Ry convergence has been achieved in 9 iterations Writing output data file Li2BiAu.save init_run : 7.47s CPU 3.92s WALL ( 1 calls) electrons : 174.47s CPU 90.38s WALL ( 1 calls) Called by init_run: wfcinit : 6.47s CPU 3.36s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 145.39s CPU 75.10s WALL ( 10 calls) sum_band : 26.70s CPU 14.00s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 2.22s CPU 1.19s WALL ( 10 calls) mix_rho : 0.11s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.33s WALL ( 924 calls) cegterg : 139.78s CPU 72.25s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.34s CPU 1.68s WALL ( 440 calls) addusdens : 1.23s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 105.46s CPU 54.64s WALL ( 1912 calls) s_psi : 3.84s CPU 1.98s WALL ( 1912 calls) g_psi : 0.19s CPU 0.10s WALL ( 1428 calls) cdiaghg : 22.59s CPU 11.61s WALL ( 1824 calls) cegterg:over : 4.32s CPU 2.15s WALL ( 1428 calls) cegterg:upda : 4.15s CPU 2.11s WALL ( 1428 calls) cegterg:last : 1.43s CPU 0.72s WALL ( 468 calls) cdiaghg:chol : 1.35s CPU 0.67s WALL ( 1824 calls) cdiaghg:inve : 0.50s CPU 0.29s WALL ( 1824 calls) cdiaghg:para : 1.34s CPU 0.65s WALL ( 3648 calls) Called by h_psi: h_psi:vloc : 97.08s CPU 50.29s WALL ( 1912 calls) h_psi:vnl : 8.05s CPU 4.19s WALL ( 1912 calls) add_vuspsi : 4.38s CPU 2.25s WALL ( 1912 calls) General routines calbec : 4.78s CPU 2.54s WALL ( 2352 calls) fft : 0.32s CPU 0.17s WALL ( 304 calls) ffts : 0.07s CPU 0.04s WALL ( 80 calls) fftw : 110.33s CPU 57.28s WALL ( 233456 calls) interpolate : 0.16s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 43.66s CPU 22.66s WALL ( 233840 calls) PWSCF : 3m 7.12s CPU 1m40.68s WALL This run was terminated on: 6:12:19 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=