Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:37 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 55 54 15 1634 1572 238 Max 56 55 16 1638 1587 241 Sum 1993 1945 559 58887 56737 8609 bravais-lattice index = 14 lattice parameter (alat) = 8.2686 a.u. unit-cell volume = 399.7490 (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)= 8.268641 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) Ga 13.00 69.72300 Ga( 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: 58887 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 56737 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 414, 38) NL pseudopotentials 0.30 Mb ( 207, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 414, 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 29.98796, 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: 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 = 4.0 total cpu time spent up to now is 14.5 secs total energy = -285.80347777 Ry Harris-Foulkes estimate = -286.06519353 Ry estimated scf accuracy < 0.33872756 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.3 total cpu time spent up to now is 23.3 secs total energy = -285.89753579 Ry Harris-Foulkes estimate = -286.12040503 Ry estimated scf accuracy < 0.44213720 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 30.5 secs total energy = -285.97829639 Ry Harris-Foulkes estimate = -285.97934216 Ry estimated scf accuracy < 0.00200461 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.68E-06, avg # of iterations = 5.5 total cpu time spent up to now is 41.8 secs total energy = -285.98133738 Ry Harris-Foulkes estimate = -285.98167505 Ry estimated scf accuracy < 0.00069975 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.4 total cpu time spent up to now is 48.8 secs total energy = -285.98136517 Ry Harris-Foulkes estimate = -285.98141989 Ry estimated scf accuracy < 0.00008429 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 3.1 total cpu time spent up to now is 57.2 secs total energy = -285.98139845 Ry Harris-Foulkes estimate = -285.98141733 Ry estimated scf accuracy < 0.00004371 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.4 total cpu time spent up to now is 64.2 secs total energy = -285.98140451 Ry Harris-Foulkes estimate = -285.98140492 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 4.0 total cpu time spent up to now is 73.7 secs total energy = -285.98140520 Ry Harris-Foulkes estimate = -285.98140522 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.5 total cpu time spent up to now is 80.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -37.3038 -37.3038 -36.8592 -36.8592 -6.0766 -6.0766 -6.0766 -6.0766 -5.6352 -5.6352 -5.6128 -5.6128 -5.6128 -5.6128 -0.0826 -0.0826 3.0339 3.0339 3.0339 3.0339 4.1370 4.1370 4.6914 4.6914 4.6914 4.6914 11.8863 11.8863 12.2614 12.2614 12.4946 12.4946 12.4946 12.4947 12.7322 12.7322 13.0163 13.0163 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 ( 7078 PWs) bands (ev): -37.3035 -37.3035 -36.8594 -36.8594 -6.0784 -6.0763 -6.0763 -6.0745 -5.6346 -5.6346 -5.6143 -5.6130 -5.6130 -5.6091 0.1054 0.1054 3.0229 3.0633 3.0633 3.0694 4.1687 4.1687 4.6289 4.6289 4.6800 4.7509 9.7841 9.7841 11.5108 11.5108 11.7463 11.8175 12.1675 12.1675 13.2860 13.2860 13.6006 13.6610 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 ( 7069 PWs) bands (ev): -37.3029 -37.3029 -36.8598 -36.8598 -6.0786 -6.0756 -6.0756 -6.0736 -5.6331 -5.6331 -5.6137 -5.6137 -5.6124 -5.6060 0.5995 0.5995 3.0310 3.0890 3.1829 3.1829 4.2564 4.2564 4.5100 4.5100 4.7535 4.8455 7.3235 7.3235 10.7327 10.7327 11.0449 11.1339 11.9639 11.9639 13.1766 13.1766 13.2436 13.2479 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 ( 7060 PWs) bands (ev): -37.3025 -37.3025 -36.8601 -36.8601 -6.0769 -6.0752 -6.0752 -6.0747 -5.6318 -5.6318 -5.6144 -5.6144 -5.6087 -5.6058 1.0946 1.0946 3.0451 3.0704 3.5390 3.5390 4.2831 4.2831 4.4692 4.4692 4.8786 4.9207 5.5231 5.5231 10.2204 10.2204 10.6498 10.6918 11.8802 11.8802 12.7827 12.7949 12.9302 12.9302 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 ( 7078 PWs) bands (ev): -37.3035 -37.3035 -36.8594 -36.8594 -6.0784 -6.0763 -6.0763 -6.0745 -5.6346 -5.6346 -5.6143 -5.6130 -5.6130 -5.6091 0.1054 0.1054 3.0229 3.0633 3.0633 3.0694 4.1687 4.1687 4.6289 4.6289 4.6800 4.7509 9.7841 9.7841 11.5108 11.5108 11.7463 11.8175 12.1675 12.1675 13.2860 13.2860 13.6006 13.6610 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 ( 7063 PWs) bands (ev): -37.3034 -37.3034 -36.8594 -36.8594 -6.0779 -6.0779 -6.0746 -6.0746 -5.6344 -5.6344 -5.6143 -5.6143 -5.6100 -5.6100 0.1713 0.1713 3.0308 3.0308 3.0930 3.0930 4.1766 4.1766 4.6145 4.6145 4.7242 4.7242 10.1320 10.1320 10.5987 10.5987 10.7351 10.7351 12.3373 12.3373 13.7522 13.7522 14.2925 14.2925 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 ( 7064 PWs) bands (ev): -37.3030 -37.3030 -36.8598 -36.8597 -6.0786 -6.0770 -6.0746 -6.0731 -5.6334 -5.6332 -5.6143 -5.6139 -5.6104 -5.6067 0.5759 0.5793 3.0304 3.0763 3.1331 3.1914 4.2417 4.2450 4.5074 4.5829 4.7347 4.8264 7.9790 8.1022 9.6180 9.7309 10.1065 10.2881 12.7068 12.7272 13.3574 13.3778 14.3380 14.4890 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 ( 7059 PWs) bands (ev): -37.3025 -37.3025 -36.8601 -36.8601 -6.0781 -6.0766 -6.0745 -6.0725 -5.6320 -5.6319 -5.6147 -5.6134 -5.6085 -5.6056 1.1107 1.1255 3.0502 3.1216 3.2869 3.4554 4.2777 4.2972 4.4892 4.5273 4.8825 4.9262 6.0393 6.0440 9.1164 9.3242 9.6049 9.6094 12.4689 12.4863 13.6127 13.6665 14.1547 14.1558 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 ( 7075 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0774 -6.0772 -6.0735 -6.0730 -5.6316 -5.6313 -5.6150 -5.6134 -5.6074 -5.6060 1.3028 1.3238 3.0822 3.0920 3.5427 3.6848 4.2600 4.3070 4.4310 4.4971 4.9474 4.9930 5.2075 5.4580 8.7061 8.8919 9.7959 9.8744 12.2848 12.2862 13.6547 13.6675 14.0055 14.0541 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 0.9997 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7056 PWs) bands (ev): -37.3026 -37.3026 -36.8600 -36.8600 -6.0787 -6.0765 -6.0743 -6.0727 -5.6326 -5.6320 -5.6141 -5.6137 -5.6104 -5.6054 0.9329 0.9436 3.0635 3.1095 3.2188 3.3140 4.2925 4.3219 4.4608 4.4677 4.8236 4.8925 6.6747 6.6812 8.7063 8.8836 10.6880 10.7959 12.2351 12.2630 13.5672 13.5778 14.3338 14.3825 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 0.9996 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7085 PWs) bands (ev): -37.3032 -37.3032 -36.8596 -36.8596 -6.0789 -6.0760 -6.0759 -6.0733 -5.6339 -5.6334 -5.6144 -5.6129 -5.6127 -5.6071 0.4017 0.4040 3.0347 3.0864 3.0972 3.1324 4.2169 4.2293 4.5355 4.5669 4.7124 4.8096 8.5528 8.8146 9.3084 9.6563 11.8281 11.9669 12.2916 12.3432 13.3150 13.3866 14.2985 14.3727 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 0.4965 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 ( 7069 PWs) bands (ev): -37.3029 -37.3029 -36.8598 -36.8598 -6.0786 -6.0756 -6.0756 -6.0736 -5.6331 -5.6331 -5.6137 -5.6137 -5.6124 -5.6060 0.5995 0.5995 3.0310 3.0890 3.1829 3.1829 4.2564 4.2564 4.5100 4.5100 4.7535 4.8455 7.3235 7.3235 10.7327 10.7327 11.0449 11.1339 11.9639 11.9639 13.1766 13.1766 13.2436 13.2479 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 ( 7064 PWs) bands (ev): -37.3030 -37.3030 -36.8598 -36.8597 -6.0786 -6.0770 -6.0746 -6.0731 -5.6334 -5.6332 -5.6143 -5.6139 -5.6104 -5.6067 0.5759 0.5793 3.0304 3.0763 3.1331 3.1914 4.2417 4.2450 4.5074 4.5829 4.7347 4.8264 7.9790 8.1022 9.6180 9.7309 10.1065 10.2881 12.7068 12.7272 13.3574 13.3778 14.3380 14.4890 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 ( 7051 PWs) bands (ev): -37.3027 -37.3027 -36.8599 -36.8599 -6.0778 -6.0778 -6.0732 -6.0732 -5.6328 -5.6328 -5.6140 -5.6140 -5.6069 -5.6069 0.8807 0.8807 3.0174 3.0174 3.2531 3.2531 4.2503 4.2503 4.6006 4.6006 4.8132 4.8132 7.9245 7.9245 8.6468 8.6468 8.9475 8.9475 12.2559 12.2559 12.8247 12.8247 15.7148 15.7148 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7048 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0776 -6.0772 -6.0740 -6.0717 -5.6321 -5.6317 -5.6149 -5.6124 -5.6058 -5.6057 1.3613 1.3842 3.0044 3.0654 3.2919 3.4871 4.2560 4.2582 4.6168 4.7138 4.9107 4.9447 6.3719 6.4685 7.8657 8.1536 8.3935 8.4243 12.3825 12.3835 13.1083 13.1590 15.9974 15.9988 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 ( 7050 PWs) bands (ev): -37.3021 -37.3021 -36.8603 -36.8603 -6.0778 -6.0778 -6.0734 -6.0709 -5.6314 -5.6309 -5.6156 -5.6111 -5.6073 -5.6046 1.6346 1.6836 3.0578 3.2557 3.3459 3.7524 4.0990 4.3530 4.6279 4.6509 4.9561 4.9773 5.3984 5.7121 7.2562 7.5019 8.5869 8.6636 12.2792 12.2921 14.5269 14.5366 15.6381 15.6408 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 ( 7053 PWs) bands (ev): -37.3022 -37.3022 -36.8602 -36.8602 -6.0786 -6.0776 -6.0724 -6.0719 -5.6314 -5.6313 -5.6151 -5.6120 -5.6088 -5.6046 1.4090 1.4439 3.1161 3.1918 3.2938 3.5394 4.2213 4.3738 4.4733 4.5094 4.8627 4.8870 6.0496 6.3043 7.1944 7.3938 9.4921 9.5845 12.2430 12.2697 15.1791 15.1894 15.5439 15.6379 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 ( 7056 PWs) bands (ev): -37.3026 -37.3026 -36.8600 -36.8600 -6.0787 -6.0765 -6.0743 -6.0727 -5.6326 -5.6320 -5.6141 -5.6137 -5.6104 -5.6054 0.9329 0.9436 3.0635 3.1095 3.2188 3.3140 4.2925 4.3219 4.4608 4.4677 4.8236 4.8925 6.6747 6.6812 8.7063 8.8836 10.6880 10.7959 12.2351 12.2630 13.5672 13.5778 14.3338 14.3825 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 0.9996 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7060 PWs) bands (ev): -37.3025 -37.3025 -36.8601 -36.8601 -6.0769 -6.0752 -6.0752 -6.0747 -5.6318 -5.6318 -5.6144 -5.6144 -5.6087 -5.6058 1.0946 1.0946 3.0451 3.0704 3.5390 3.5390 4.2831 4.2831 4.4692 4.4692 4.8786 4.9207 5.5231 5.5231 10.2204 10.2204 10.6498 10.6918 11.8802 11.8802 12.7827 12.7949 12.9302 12.9302 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 ( 7059 PWs) bands (ev): -37.3025 -37.3025 -36.8601 -36.8601 -6.0781 -6.0766 -6.0745 -6.0725 -5.6320 -5.6319 -5.6147 -5.6134 -5.6085 -5.6056 1.1107 1.1255 3.0502 3.1216 3.2869 3.4554 4.2777 4.2972 4.4892 4.5273 4.8825 4.9262 6.0393 6.0440 9.1164 9.3242 9.6049 9.6094 12.4689 12.4863 13.6127 13.6665 14.1547 14.1558 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 ( 7048 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0776 -6.0772 -6.0740 -6.0717 -5.6321 -5.6317 -5.6149 -5.6124 -5.6058 -5.6057 1.3613 1.3842 3.0044 3.0654 3.2919 3.4871 4.2560 4.2582 4.6168 4.7138 4.9107 4.9447 6.3719 6.4685 7.8657 8.1536 8.3935 8.4243 12.3825 12.3835 13.1083 13.1590 15.9971 15.9988 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 ( 7075 PWs) bands (ev): -37.3021 -37.3021 -36.8604 -36.8604 -6.0766 -6.0766 -6.0731 -6.0731 -5.6315 -5.6315 -5.6136 -5.6136 -5.6043 -5.6043 1.7240 1.7240 2.9275 2.9275 3.6255 3.6255 4.1652 4.1652 4.9004 4.9004 4.9896 4.9896 5.8955 5.8955 7.5017 7.5017 7.7997 7.7997 12.2214 12.2214 12.4035 12.4035 17.7174 17.7174 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 ( 7044 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8604 -6.0772 -6.0764 -6.0743 -6.0712 -5.6316 -5.6308 -5.6153 -5.6111 -5.6058 -5.6035 1.8486 1.8982 2.9444 3.0239 3.5894 3.8883 4.0250 4.2035 4.8534 4.9716 5.0981 5.1161 5.3156 5.4653 7.0974 7.3112 7.7628 7.8190 12.2692 12.2717 12.9795 13.0249 17.6002 17.6129 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 ( 7050 PWs) bands (ev): -37.3021 -37.3021 -36.8603 -36.8603 -6.0778 -6.0778 -6.0734 -6.0709 -5.6314 -5.6309 -5.6156 -5.6111 -5.6073 -5.6046 1.6346 1.6836 3.0578 3.2557 3.3459 3.7524 4.0990 4.3530 4.6279 4.6509 4.9561 4.9773 5.3984 5.7121 7.2562 7.5019 8.5869 8.6636 12.2792 12.2921 14.5269 14.5366 15.6381 15.6408 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 ( 7075 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0774 -6.0772 -6.0735 -6.0730 -5.6316 -5.6313 -5.6150 -5.6134 -5.6074 -5.6060 1.3028 1.3238 3.0822 3.0920 3.5427 3.6848 4.2600 4.3070 4.4310 4.4971 4.9474 4.9930 5.2075 5.4580 8.7061 8.8919 9.7959 9.8744 12.2848 12.2862 13.6547 13.6675 14.0055 14.0541 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 0.9997 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7064 PWs) bands (ev): -37.3030 -37.3030 -36.8598 -36.8597 -6.0786 -6.0770 -6.0746 -6.0731 -5.6334 -5.6332 -5.6143 -5.6139 -5.6104 -5.6067 0.5759 0.5793 3.0304 3.0763 3.1331 3.1914 4.2417 4.2450 4.5074 4.5829 4.7347 4.8264 7.9790 8.1022 9.6180 9.7309 10.1065 10.2881 12.7068 12.7272 13.3574 13.3778 14.3380 14.4890 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 ( 7085 PWs) bands (ev): -37.3032 -37.3032 -36.8596 -36.8596 -6.0789 -6.0760 -6.0759 -6.0733 -5.6339 -5.6334 -5.6144 -5.6129 -5.6127 -5.6071 0.4017 0.4040 3.0347 3.0864 3.0972 3.1324 4.2169 4.2293 4.5355 4.5669 4.7124 4.8096 8.5528 8.8146 9.3084 9.6563 11.8281 11.9669 12.2916 12.3432 13.3150 13.3866 14.2985 14.3736 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 0.4965 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 ( 7052 PWs) bands (ev): -37.3025 -37.3025 -36.8600 -36.8600 -6.0785 -6.0771 -6.0741 -6.0720 -5.6325 -5.6321 -5.6147 -5.6130 -5.6087 -5.6056 1.0288 1.0440 3.0594 3.1094 3.1760 3.3310 4.2688 4.3155 4.4896 4.5622 4.8298 4.8956 6.9817 7.1116 8.0035 8.3006 9.4520 9.7530 13.0103 13.0639 13.3171 13.4058 14.3178 14.5696 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 ( 7054 PWs) bands (ev): -37.3022 -37.3022 -36.8603 -36.8602 -6.0782 -6.0775 -6.0736 -6.0711 -5.6317 -5.6310 -5.6155 -5.6118 -5.6071 -5.6055 1.4733 1.5145 3.1101 3.1689 3.3278 3.6272 4.1814 4.3590 4.4912 4.5942 4.8986 4.9931 5.6486 5.8940 7.5780 7.8338 8.7966 9.0541 12.8469 12.8910 13.7860 14.0473 15.1231 15.2517 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 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7059 PWs) bands (ev): -37.3025 -37.3025 -36.8601 -36.8601 -6.0781 -6.0766 -6.0745 -6.0725 -5.6320 -5.6319 -5.6147 -5.6134 -5.6085 -5.6056 1.1107 1.1255 3.0502 3.1216 3.2869 3.4554 4.2777 4.2972 4.4892 4.5273 4.8825 4.9262 6.0393 6.0440 9.1164 9.3242 9.6049 9.6094 12.4689 12.4863 13.6127 13.6665 14.1547 14.1558 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 ( 7056 PWs) bands (ev): -37.3026 -37.3026 -36.8600 -36.8600 -6.0787 -6.0765 -6.0743 -6.0727 -5.6326 -5.6320 -5.6141 -5.6137 -5.6104 -5.6054 0.9329 0.9436 3.0635 3.1095 3.2188 3.3140 4.2925 4.3219 4.4608 4.4677 4.8236 4.8925 6.6747 6.6812 8.7063 8.8836 10.6880 10.7959 12.2351 12.2630 13.5672 13.5778 14.3338 14.3825 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 0.9996 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7052 PWs) bands (ev): -37.3025 -37.3025 -36.8600 -36.8600 -6.0785 -6.0771 -6.0741 -6.0720 -5.6325 -5.6321 -5.6147 -5.6130 -5.6087 -5.6056 1.0288 1.0440 3.0594 3.1094 3.1760 3.3310 4.2688 4.3155 4.4896 4.5622 4.8298 4.8956 6.9817 7.1116 8.0035 8.3006 9.4520 9.7530 13.0103 13.0639 13.3171 13.4058 14.3178 14.5696 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 ( 7048 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0776 -6.0772 -6.0740 -6.0717 -5.6321 -5.6317 -5.6149 -5.6124 -5.6058 -5.6057 1.3613 1.3842 3.0044 3.0654 3.2919 3.4871 4.2560 4.2582 4.6168 4.7138 4.9107 4.9447 6.3719 6.4685 7.8657 8.1536 8.3935 8.4243 12.3825 12.3835 13.1083 13.1590 15.9971 15.9988 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 ( 7043 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8603 -6.0779 -6.0766 -6.0745 -6.0705 -5.6319 -5.6307 -5.6157 -5.6105 -5.6063 -5.6045 1.7164 1.7759 3.0387 3.1016 3.3827 3.7338 4.1238 4.2832 4.7226 4.7482 4.9709 5.0676 5.6601 5.8572 7.1417 7.4221 7.8374 8.0536 12.8731 12.9538 13.1383 13.1473 15.8107 15.9920 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 ( 7044 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8603 -6.0786 -6.0769 -6.0742 -6.0698 -5.6318 -5.6302 -5.6162 -5.6093 -5.6076 -5.6047 1.7664 1.8432 3.1329 3.3012 3.3193 3.7668 4.0076 4.3871 4.6005 4.7528 4.8036 4.9995 5.5754 5.8813 6.8067 7.0943 8.0228 8.1966 12.9761 13.0072 14.2816 14.3525 15.4232 15.5250 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 ( 7054 PWs) bands (ev): -37.3022 -37.3022 -36.8603 -36.8602 -6.0782 -6.0775 -6.0736 -6.0711 -5.6317 -5.6310 -5.6155 -5.6118 -5.6071 -5.6055 1.4733 1.5145 3.1101 3.1689 3.3278 3.6272 4.1814 4.3590 4.4912 4.5942 4.8986 4.9931 5.6486 5.8940 7.5780 7.8338 8.7966 9.0541 12.8469 12.8910 13.7860 14.0473 15.1231 15.2517 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 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7075 PWs) bands (ev): -37.3023 -37.3023 -36.8602 -36.8602 -6.0774 -6.0772 -6.0735 -6.0730 -5.6316 -5.6313 -5.6150 -5.6134 -5.6074 -5.6060 1.3028 1.3238 3.0822 3.0920 3.5427 3.6848 4.2600 4.3070 4.4310 4.4971 4.9474 4.9930 5.2075 5.4580 8.7061 8.8919 9.7959 9.8744 12.2848 12.2862 13.6547 13.6675 14.0055 14.0541 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 0.9997 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7054 PWs) bands (ev): -37.3022 -37.3022 -36.8603 -36.8602 -6.0782 -6.0775 -6.0736 -6.0711 -5.6317 -5.6310 -5.6155 -5.6118 -5.6071 -5.6055 1.4733 1.5145 3.1101 3.1689 3.3278 3.6272 4.1814 4.3590 4.4912 4.5942 4.8986 4.9931 5.6486 5.8940 7.5780 7.8338 8.7966 9.0541 12.8469 12.8910 13.7860 14.0473 15.1231 15.2517 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 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7043 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8603 -6.0779 -6.0766 -6.0745 -6.0705 -5.6319 -5.6307 -5.6157 -5.6105 -5.6063 -5.6045 1.7164 1.7759 3.0387 3.1016 3.3827 3.7338 4.1238 4.2832 4.7226 4.7482 4.9709 5.0676 5.6601 5.8572 7.1417 7.4221 7.8374 8.0536 12.8731 12.9538 13.1383 13.1473 15.8107 15.9920 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 ( 7044 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8604 -6.0772 -6.0764 -6.0743 -6.0712 -5.6316 -5.6308 -5.6153 -5.6111 -5.6058 -5.6035 1.8486 1.8982 2.9444 3.0239 3.5894 3.8883 4.0250 4.2035 4.8534 4.9716 5.0981 5.1161 5.3156 5.4653 7.0974 7.3112 7.7628 7.8190 12.2692 12.2717 12.9795 13.0249 17.6002 17.6129 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 ( 7050 PWs) bands (ev): -37.3021 -37.3021 -36.8603 -36.8603 -6.0778 -6.0778 -6.0734 -6.0709 -5.6314 -5.6309 -5.6156 -5.6111 -5.6073 -5.6046 1.6346 1.6836 3.0578 3.2557 3.3459 3.7524 4.0990 4.3530 4.6279 4.6509 4.9561 4.9773 5.3984 5.7121 7.2562 7.5019 8.5869 8.6636 12.2792 12.2921 14.5269 14.5366 15.6381 15.6408 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 ( 7054 PWs) bands (ev): -37.3022 -37.3022 -36.8603 -36.8602 -6.0782 -6.0775 -6.0736 -6.0711 -5.6317 -5.6310 -5.6155 -5.6118 -5.6071 -5.6055 1.4733 1.5145 3.1101 3.1689 3.3278 3.6272 4.1814 4.3590 4.4912 4.5942 4.8986 4.9931 5.6486 5.8940 7.5780 7.8338 8.7966 9.0541 12.8469 12.8910 13.7860 14.0473 15.1231 15.2517 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 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7053 PWs) bands (ev): -37.3022 -37.3022 -36.8602 -36.8602 -6.0786 -6.0776 -6.0724 -6.0719 -5.6314 -5.6313 -5.6151 -5.6120 -5.6088 -5.6046 1.4090 1.4439 3.1161 3.1918 3.2938 3.5394 4.2213 4.3738 4.4733 4.5094 4.8627 4.8870 6.0496 6.3043 7.1944 7.3938 9.4921 9.5845 12.2430 12.2697 15.1791 15.1894 15.5438 15.6378 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 ( 7044 PWs) bands (ev): -37.3020 -37.3020 -36.8604 -36.8603 -6.0786 -6.0769 -6.0742 -6.0698 -5.6318 -5.6302 -5.6162 -5.6093 -5.6076 -5.6047 1.7664 1.8432 3.1329 3.3012 3.3193 3.7668 4.0076 4.3871 4.6005 4.7528 4.8036 4.9995 5.5754 5.8813 6.8067 7.0943 8.0228 8.1966 12.9761 13.0072 14.2816 14.3525 15.4232 15.5250 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 8.8144 ev ! total energy = -285.98140520 Ry Harris-Foulkes estimate = -285.98140521 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.95494490 Ry hartree contribution = 86.49454824 Ry xc contribution = -82.61682805 Ry ewald contribution = -164.90407931 Ry smearing contrib. (-TS) = -0.00010118 Ry convergence has been achieved in 9 iterations Writing output data file Li2GaAu.save init_run : 7.22s CPU 3.79s WALL ( 1 calls) electrons : 142.26s CPU 73.69s WALL ( 1 calls) Called by init_run: wfcinit : 6.19s CPU 3.21s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 119.76s CPU 61.94s WALL ( 9 calls) sum_band : 20.33s CPU 10.62s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.14s CPU 0.07s WALL ( 10 calls) newd : 1.99s CPU 1.04s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.23s WALL ( 836 calls) cegterg : 115.68s CPU 59.87s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.90s CPU 1.50s WALL ( 396 calls) addusdens : 0.86s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 90.00s CPU 46.68s WALL ( 1681 calls) s_psi : 2.98s CPU 1.55s WALL ( 1681 calls) g_psi : 0.12s CPU 0.07s WALL ( 1241 calls) cdiaghg : 19.15s CPU 9.88s WALL ( 1637 calls) cegterg:over : 2.95s CPU 1.50s WALL ( 1241 calls) cegterg:upda : 2.80s CPU 1.38s WALL ( 1241 calls) cegterg:last : 0.95s CPU 0.47s WALL ( 415 calls) cdiaghg:chol : 1.14s CPU 0.57s WALL ( 1637 calls) cdiaghg:inve : 0.48s CPU 0.23s WALL ( 1637 calls) cdiaghg:para : 1.03s CPU 0.55s WALL ( 3274 calls) Called by h_psi: h_psi:vloc : 83.41s CPU 43.32s WALL ( 1681 calls) h_psi:vnl : 6.45s CPU 3.28s WALL ( 1681 calls) add_vuspsi : 3.57s CPU 1.82s WALL ( 1681 calls) General routines calbec : 3.73s CPU 1.90s WALL ( 2077 calls) fft : 0.41s CPU 0.22s WALL ( 294 calls) ffts : 0.10s CPU 0.05s WALL ( 76 calls) fftw : 93.90s CPU 48.75s WALL ( 201948 calls) interpolate : 0.18s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 34.56s CPU 17.91s WALL ( 202318 calls) PWSCF : 2m34.10s CPU 1m23.68s WALL This run was terminated on: 6:12: 1 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=