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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 1841 1761 265 Max 61 59 17 1845 1776 269 Sum 2161 2107 595 66299 63615 9577 bravais-lattice index = 14 lattice parameter (alat) = 8.6080 a.u. unit-cell volume = 451.0230 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 8.608046 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 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) Sb 5.00 121.76000 Sb( 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: 66299 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 63615 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 452, 30) NL pseudopotentials 0.33 Mb ( 226, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1842) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 452, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 21.99009, renormalised to 22.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 13.3 secs total energy = -134.74307106 Ry Harris-Foulkes estimate = -134.93375524 Ry estimated scf accuracy < 0.24942735 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.2 total cpu time spent up to now is 20.7 secs total energy = -134.81537234 Ry Harris-Foulkes estimate = -134.97929678 Ry estimated scf accuracy < 0.32334812 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -134.87551045 Ry Harris-Foulkes estimate = -134.87617498 Ry estimated scf accuracy < 0.00175641 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 6.9 total cpu time spent up to now is 37.1 secs total energy = -134.87815842 Ry Harris-Foulkes estimate = -134.87845163 Ry estimated scf accuracy < 0.00073859 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 1.7 total cpu time spent up to now is 42.4 secs total energy = -134.87816751 Ry Harris-Foulkes estimate = -134.87821663 Ry estimated scf accuracy < 0.00008410 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 3.3 total cpu time spent up to now is 49.7 secs total energy = -134.87821170 Ry Harris-Foulkes estimate = -134.87822412 Ry estimated scf accuracy < 0.00002820 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 55.4 secs total energy = -134.87821542 Ry Harris-Foulkes estimate = -134.87821579 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 63.7 secs total energy = -134.87821613 Ry Harris-Foulkes estimate = -134.87821614 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 1.8 total cpu time spent up to now is 69.0 secs total energy = -134.87821612 Ry Harris-Foulkes estimate = -134.87821613 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7823 PWs) bands (ev): -38.2372 -38.2372 -37.8912 -37.8912 -2.5173 -2.5173 2.5030 2.5030 2.5030 2.5030 3.3236 3.3236 4.1952 4.1952 4.1952 4.1952 8.9639 8.9639 9.4679 9.4679 9.8391 9.8391 9.8391 9.8391 10.4543 10.4543 11.2566 11.2566 11.2566 11.2566 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 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 ( 7934 PWs) bands (ev): -38.2371 -38.2371 -37.8913 -37.8913 -2.3755 -2.3755 2.4872 2.5125 2.5125 2.5513 3.3323 3.3323 4.1111 4.1111 4.1556 4.2781 7.5479 7.5479 9.0764 9.0764 9.3042 9.4451 9.5268 9.5268 11.1693 11.1693 11.6636 11.6832 12.1800 12.1800 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 0.7095 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7955 PWs) bands (ev): -38.2367 -38.2367 -37.8915 -37.8915 -2.0120 -2.0120 2.5014 2.5423 2.5423 2.5829 3.3802 3.3802 3.8932 3.8932 4.2184 4.3832 5.7204 5.7204 8.3857 8.3857 8.6415 8.8034 9.3605 9.3605 11.3848 11.3848 11.5748 11.5831 13.6809 13.6809 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 0.0376 0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7966 PWs) bands (ev): -38.2365 -38.2365 -37.8917 -37.8917 -1.6556 -1.6556 2.5283 2.5642 2.6914 2.6914 3.2901 3.2901 3.5946 3.5946 4.3707 4.4490 4.7442 4.7442 7.9143 7.9143 8.2581 8.3329 9.2880 9.2880 11.2456 11.2585 11.2641 11.2641 14.0457 14.0457 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 0.8898 0.8898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7934 PWs) bands (ev): -38.2371 -38.2371 -37.8913 -37.8913 -2.3755 -2.3755 2.4872 2.5125 2.5125 2.5513 3.3323 3.3323 4.1111 4.1111 4.1556 4.2781 7.5479 7.5479 9.0764 9.0764 9.3042 9.4451 9.5268 9.5268 11.1693 11.1693 11.6636 11.6832 12.1800 12.1800 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 0.7095 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7943 PWs) bands (ev): -38.2370 -38.2370 -37.8913 -37.8913 -2.3263 -2.3263 2.4752 2.4752 2.5678 2.5678 3.3308 3.3308 4.0853 4.0853 4.2305 4.2305 7.6991 7.6991 8.3674 8.3674 8.5011 8.5011 10.3810 10.3810 11.1220 11.1220 12.0346 12.0346 12.2178 12.2178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7963 PWs) bands (ev): -38.2367 -38.2367 -37.8915 -37.8915 -2.0313 -2.0272 2.4535 2.4671 2.6183 2.6274 3.3610 3.3665 3.9220 4.0304 4.1810 4.3495 6.1435 6.2526 7.6009 7.7214 7.8571 7.9994 10.4975 10.6133 11.1337 11.2194 12.2326 12.3655 12.5698 12.5898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7970 PWs) bands (ev): -38.2364 -38.2364 -37.8917 -37.8917 -1.6537 -1.6421 2.4720 2.5453 2.6416 2.7051 3.3669 3.3902 3.7068 3.7223 4.3274 4.4309 4.9087 4.9385 7.0993 7.2735 7.4971 7.5002 10.2478 10.2729 11.4246 11.4950 12.1820 12.1834 13.3943 13.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7943 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8917 -1.5190 -1.5030 2.5367 2.5696 2.7678 2.7935 3.1353 3.3048 3.5456 3.6095 4.4216 4.4353 4.5571 4.7611 6.7645 6.8977 7.6221 7.7326 10.0288 10.0473 11.6448 11.6920 11.9304 11.9714 14.3441 14.3521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7945 PWs) bands (ev): -38.2365 -38.2365 -37.8916 -37.8916 -1.7795 -1.7685 2.5107 2.5538 2.5853 2.6371 3.3976 3.4155 3.7377 3.7981 4.2751 4.4118 5.2311 5.3149 6.8380 6.9249 8.2971 8.4614 9.9397 9.9756 11.8248 11.8264 12.0061 12.1198 13.6261 13.7283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7940 PWs) bands (ev): -38.2369 -38.2369 -37.8914 -37.8914 -2.1578 -2.1538 2.4755 2.5292 2.5297 2.5962 3.3537 3.3603 3.9828 4.0218 4.1662 4.3379 6.5713 6.6967 7.4745 7.6372 9.0937 9.2742 9.8772 9.9340 11.5944 11.6636 12.0405 12.1390 12.6360 12.6909 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 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7955 PWs) bands (ev): -38.2367 -38.2367 -37.8915 -37.8915 -2.0120 -2.0120 2.5014 2.5423 2.5423 2.5829 3.3802 3.3802 3.8932 3.8932 4.2184 4.3832 5.7204 5.7204 8.3857 8.3857 8.6415 8.8034 9.3605 9.3605 11.3848 11.3848 11.5748 11.5831 13.6809 13.6809 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 0.0376 0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7963 PWs) bands (ev): -38.2367 -38.2367 -37.8915 -37.8915 -2.0313 -2.0272 2.4535 2.4671 2.6183 2.6274 3.3610 3.3665 3.9220 4.0304 4.1810 4.3495 6.1435 6.2526 7.6009 7.7214 7.8571 7.9994 10.4975 10.6133 11.1337 11.2194 12.2326 12.3655 12.5698 12.5898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7980 PWs) bands (ev): -38.2366 -38.2366 -37.8916 -37.8916 -1.8154 -1.8154 2.3684 2.3684 2.7314 2.7314 3.3554 3.3554 4.0107 4.0107 4.2931 4.2931 6.0511 6.0511 6.8602 6.8602 6.9810 6.9810 10.3137 10.3137 10.8032 10.8032 13.3162 13.3162 13.7133 13.7133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7971 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4914 -1.4789 2.2994 2.3398 2.7853 2.8559 3.3448 3.3729 3.9384 4.0530 4.3060 4.4194 5.0444 5.1196 6.1412 6.4057 6.5205 6.5502 10.3819 10.3894 11.0523 11.0596 13.5569 13.5972 13.9412 13.9709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7980 PWs) bands (ev): -38.2362 -38.2362 -37.8918 -37.8918 -1.3115 -1.2855 2.3708 2.5403 2.8015 2.9327 3.1330 3.3708 3.6846 3.8119 4.3389 4.4529 4.5686 4.8149 5.6983 5.9044 6.6546 6.7830 10.2494 10.2586 12.2318 12.3267 13.4268 13.4452 13.9044 13.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7970 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4608 -1.4368 2.5085 2.6087 2.7039 2.7689 3.2716 3.4114 3.5248 3.7621 4.3698 4.3921 4.6993 5.2515 5.7367 5.7388 7.3979 7.5567 10.1532 10.1826 12.7273 12.9935 13.0556 13.0814 13.6207 13.8303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7945 PWs) bands (ev): -38.2365 -38.2365 -37.8916 -37.8916 -1.7795 -1.7685 2.5107 2.5538 2.5853 2.6371 3.3976 3.4155 3.7377 3.7981 4.2751 4.4118 5.2311 5.3149 6.8380 6.9249 8.2971 8.4614 9.9397 9.9756 11.8248 11.8264 12.0061 12.1198 13.6260 13.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7966 PWs) bands (ev): -38.2365 -38.2365 -37.8917 -37.8917 -1.6556 -1.6556 2.5283 2.5642 2.6914 2.6914 3.2901 3.2901 3.5946 3.5946 4.3707 4.4490 4.7442 4.7442 7.9143 7.9143 8.2581 8.3329 9.2880 9.2880 11.2456 11.2585 11.2641 11.2641 14.0457 14.0457 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 0.8898 0.8898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7970 PWs) bands (ev): -38.2364 -38.2364 -37.8917 -37.8917 -1.6537 -1.6421 2.4720 2.5453 2.6416 2.7051 3.3669 3.3902 3.7068 3.7223 4.3274 4.4309 4.9087 4.9385 7.0993 7.2735 7.4971 7.5002 10.2478 10.2729 11.4246 11.4950 12.1820 12.1834 13.3943 13.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7971 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4914 -1.4789 2.2994 2.3398 2.7853 2.8559 3.3448 3.3729 3.9384 4.0530 4.3060 4.4194 5.0444 5.1196 6.1412 6.4057 6.5205 6.5502 10.3819 10.3894 11.0523 11.0596 13.5569 13.5972 13.9412 13.9709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7968 PWs) bands (ev): -38.2362 -38.2362 -37.8918 -37.8918 -1.2648 -1.2648 2.1353 2.1353 2.9987 2.9987 3.2822 3.2822 4.2454 4.2454 4.4413 4.4413 4.8649 4.8649 5.8446 5.8446 5.8906 5.8906 10.1734 10.1734 10.4554 10.4554 15.1300 15.1300 15.5848 15.5848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7990 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8919 -1.1833 -1.1643 2.1482 2.2198 2.9821 3.0880 3.1737 3.3066 4.1375 4.1438 4.4042 4.5385 4.6209 4.6422 5.4649 5.7214 5.9115 6.0215 10.2379 10.2564 10.9516 10.9564 14.9848 15.0893 15.3748 15.4294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7980 PWs) bands (ev): -38.2362 -38.2362 -37.8918 -37.8918 -1.3115 -1.2855 2.3708 2.5403 2.8015 2.9327 3.1330 3.3708 3.6846 3.8119 4.3389 4.4529 4.5686 4.8149 5.6983 5.9044 6.6546 6.7830 10.2494 10.2586 12.2318 12.3267 13.4268 13.4452 13.9044 13.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7943 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8917 -1.5190 -1.5030 2.5367 2.5696 2.7678 2.7935 3.1353 3.3048 3.5456 3.6095 4.4216 4.4353 4.5571 4.7611 6.7645 6.8977 7.6221 7.7326 10.0288 10.0473 11.6448 11.6920 11.9304 11.9714 14.3441 14.3521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7963 PWs) bands (ev): -38.2367 -38.2367 -37.8915 -37.8915 -2.0313 -2.0272 2.4535 2.4671 2.6183 2.6274 3.3610 3.3665 3.9220 4.0304 4.1810 4.3495 6.1435 6.2526 7.6009 7.7214 7.8571 7.9994 10.4975 10.6133 11.1337 11.2194 12.2326 12.3655 12.5698 12.5898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7940 PWs) bands (ev): -38.2369 -38.2369 -37.8914 -37.8914 -2.1578 -2.1538 2.4755 2.5292 2.5297 2.5962 3.3537 3.3603 3.9828 4.0218 4.1662 4.3378 6.5713 6.6967 7.4745 7.6372 9.0937 9.2742 9.8772 9.9340 11.5944 11.6636 12.0405 12.1390 12.6360 12.6909 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 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7965 PWs) bands (ev): -38.2365 -38.2365 -37.8917 -37.8917 -1.7153 -1.7030 2.4349 2.4551 2.6655 2.7146 3.3689 3.4186 3.8044 3.9424 4.2549 4.4012 5.4059 5.5153 6.3538 6.4685 7.4093 7.6629 10.7483 10.7931 11.2970 11.4073 12.1715 12.4743 13.5299 13.7826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7949 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4150 -1.3917 2.4853 2.5897 2.6749 2.8242 3.2024 3.4282 3.5491 3.8226 4.3806 4.4494 4.5896 4.9496 5.9132 6.0857 6.8929 7.1265 10.6906 10.6966 11.6999 11.8729 12.7809 12.9983 13.8173 14.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7970 PWs) bands (ev): -38.2364 -38.2364 -37.8917 -37.8917 -1.6537 -1.6421 2.4720 2.5453 2.6416 2.7051 3.3669 3.3902 3.7068 3.7223 4.3274 4.4309 4.9087 4.9385 7.0993 7.2735 7.4971 7.5002 10.2478 10.2729 11.4246 11.4950 12.1820 12.1834 13.3943 13.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7945 PWs) bands (ev): -38.2365 -38.2365 -37.8916 -37.8916 -1.7795 -1.7685 2.5107 2.5538 2.5853 2.6371 3.3976 3.4155 3.7377 3.7981 4.2751 4.4118 5.2311 5.3149 6.8380 6.9249 8.2971 8.4614 9.9397 9.9756 11.8248 11.8264 12.0061 12.1198 13.6261 13.7281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7965 PWs) bands (ev): -38.2365 -38.2365 -37.8917 -37.8917 -1.7153 -1.7030 2.4349 2.4551 2.6655 2.7146 3.3689 3.4186 3.8044 3.9424 4.2549 4.4012 5.4059 5.5153 6.3538 6.4685 7.4093 7.6629 10.7483 10.7931 11.2970 11.4073 12.1715 12.4743 13.5299 13.7826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7971 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4914 -1.4789 2.2994 2.3398 2.7853 2.8559 3.3448 3.3729 3.9384 4.0530 4.3060 4.4194 5.0444 5.1196 6.1412 6.4057 6.5205 6.5502 10.3819 10.3894 11.0523 11.0596 13.5569 13.5972 13.9412 13.9709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7960 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8918 -1.2621 -1.2390 2.2783 2.3584 2.8252 2.9766 3.1857 3.4171 3.7856 4.1379 4.4419 4.5034 4.5893 4.9180 5.5008 5.6484 6.1350 6.3465 10.7759 10.8896 11.0301 11.1097 13.4130 13.6285 15.1288 15.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7979 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8919 -1.2275 -1.1968 2.4409 2.6134 2.7580 2.8909 2.9817 3.4497 3.5585 4.0793 4.2940 4.4374 4.7032 4.9749 5.2573 5.4440 6.2870 6.4816 10.8836 10.9082 12.1062 12.1844 12.9500 13.0863 14.2821 14.3833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7949 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4150 -1.3917 2.4853 2.5897 2.6749 2.8242 3.2024 3.4282 3.5491 3.8226 4.3806 4.4494 4.5896 4.9496 5.9132 6.0857 6.8929 7.1265 10.6906 10.6966 11.6999 11.8729 12.7809 12.9983 13.8173 14.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7943 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8917 -1.5190 -1.5030 2.5367 2.5696 2.7678 2.7935 3.1353 3.3048 3.5456 3.6095 4.4216 4.4353 4.5571 4.7611 6.7645 6.8977 7.6221 7.7326 10.0288 10.0473 11.6448 11.6920 11.9304 11.9714 14.3441 14.3521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7949 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4150 -1.3917 2.4853 2.5897 2.6749 2.8242 3.2024 3.4282 3.5491 3.8226 4.3806 4.4494 4.5896 4.9496 5.9132 6.0857 6.8929 7.1265 10.6906 10.6966 11.6999 11.8729 12.7809 12.9983 13.8173 14.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7960 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8918 -1.2621 -1.2390 2.2783 2.3584 2.8252 2.9766 3.1857 3.4171 3.7856 4.1379 4.4419 4.5034 4.5893 4.9180 5.5008 5.6484 6.1350 6.3465 10.7759 10.8896 11.0301 11.1097 13.4130 13.6285 15.1288 15.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7990 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8919 -1.1833 -1.1643 2.1482 2.2198 2.9821 3.0880 3.1737 3.3066 4.1375 4.1438 4.4042 4.5385 4.6209 4.6422 5.4649 5.7214 5.9115 6.0215 10.2379 10.2564 10.9516 10.9564 14.9848 15.0893 15.3748 15.4294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7980 PWs) bands (ev): -38.2362 -38.2362 -37.8918 -37.8918 -1.3115 -1.2855 2.3708 2.5403 2.8015 2.9327 3.1330 3.3708 3.6846 3.8119 4.3389 4.4529 4.5686 4.8149 5.6983 5.9044 6.6546 6.7830 10.2494 10.2586 12.2319 12.3267 13.4268 13.4452 13.9044 13.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7949 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4150 -1.3917 2.4853 2.5897 2.6749 2.8242 3.2024 3.4282 3.5491 3.8226 4.3806 4.4494 4.5896 4.9496 5.9132 6.0857 6.8929 7.1265 10.6906 10.6966 11.6999 11.8729 12.7809 12.9983 13.8173 14.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7970 PWs) bands (ev): -38.2363 -38.2363 -37.8918 -37.8918 -1.4608 -1.4368 2.5085 2.6087 2.7039 2.7689 3.2716 3.4114 3.5248 3.7621 4.3698 4.3921 4.6993 5.2515 5.7367 5.7388 7.3979 7.5567 10.1532 10.1826 12.7273 12.9935 13.0556 13.0814 13.6207 13.8298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7979 PWs) bands (ev): -38.2362 -38.2362 -37.8919 -37.8919 -1.2275 -1.1968 2.4409 2.6134 2.7580 2.8909 2.9817 3.4497 3.5585 4.0793 4.2940 4.4374 4.7032 4.9749 5.2573 5.4440 6.2870 6.4816 10.8836 10.9082 12.1062 12.1844 12.9500 13.0863 14.2821 14.3833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3164 ev ! total energy = -134.87821613 Ry Harris-Foulkes estimate = -134.87821613 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.95394998 Ry hartree contribution = 22.66962650 Ry xc contribution = -51.47817767 Ry ewald contribution = -85.11567103 Ry smearing contrib. (-TS) = -0.00004394 Ry convergence has been achieved in 10 iterations Writing output data file Li2SbAu.save init_run : 6.09s CPU 3.20s WALL ( 1 calls) electrons : 133.50s CPU 69.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.18s CPU 2.69s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 109.88s CPU 56.89s WALL ( 10 calls) sum_band : 21.20s CPU 11.00s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.14s CPU 0.07s WALL ( 11 calls) newd : 2.17s CPU 1.15s WALL ( 11 calls) mix_rho : 0.15s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.25s WALL ( 924 calls) cegterg : 105.20s CPU 54.49s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.27s CPU 1.65s WALL ( 440 calls) addusdens : 1.10s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 82.31s CPU 42.81s WALL ( 1878 calls) s_psi : 2.82s CPU 1.38s WALL ( 1878 calls) g_psi : 0.12s CPU 0.07s WALL ( 1394 calls) cdiaghg : 16.49s CPU 8.44s WALL ( 1834 calls) cegterg:over : 2.54s CPU 1.33s WALL ( 1394 calls) cegterg:upda : 2.39s CPU 1.23s WALL ( 1394 calls) cegterg:last : 0.94s CPU 0.48s WALL ( 484 calls) cdiaghg:chol : 1.00s CPU 0.53s WALL ( 1834 calls) cdiaghg:inve : 0.24s CPU 0.12s WALL ( 1834 calls) cdiaghg:para : 1.04s CPU 0.53s WALL ( 3668 calls) Called by h_psi: h_psi:vloc : 76.10s CPU 39.61s WALL ( 1878 calls) h_psi:vnl : 6.09s CPU 3.12s WALL ( 1878 calls) add_vuspsi : 3.37s CPU 1.71s WALL ( 1878 calls) General routines calbec : 3.55s CPU 1.84s WALL ( 2318 calls) fft : 0.47s CPU 0.23s WALL ( 325 calls) ffts : 0.10s CPU 0.05s WALL ( 84 calls) fftw : 86.57s CPU 45.12s WALL ( 181056 calls) interpolate : 0.17s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 37.88s CPU 19.70s WALL ( 181465 calls) PWSCF : 2m23.79s CPU 1m18.70s WALL This run was terminated on: 6:11:57 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=