Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:55 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), running on 36 processors 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 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 k-point group (pool) 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 57 56 16 1728 1646 251 Max 59 57 17 1733 1668 254 Sum 2077 2017 583 62247 59679 9089 bravais-lattice index = 14 lattice parameter (alat) = 8.4210 a.u. unit-cell volume = 422.2520 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 8.420972 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 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) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 62247 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 430, 28) NL pseudopotentials 0.25 Mb ( 215, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1729) G-vector shells 0.00 Mb ( 441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 430, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 76, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 19.98606, renormalised to 20.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 31.0 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 7.5 secs total energy = -129.65419840 Ry Harris-Foulkes estimate = -129.85318446 Ry estimated scf accuracy < 0.25341207 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -129.73317830 Ry Harris-Foulkes estimate = -129.89813398 Ry estimated scf accuracy < 0.33088944 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -129.78942165 Ry Harris-Foulkes estimate = -129.79067767 Ry estimated scf accuracy < 0.00208534 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 5.6 total cpu time spent up to now is 21.4 secs total energy = -129.79203154 Ry Harris-Foulkes estimate = -129.79247653 Ry estimated scf accuracy < 0.00223129 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 24.4 secs total energy = -129.79165550 Ry Harris-Foulkes estimate = -129.79208501 Ry estimated scf accuracy < 0.00096410 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 2.2 total cpu time spent up to now is 28.0 secs total energy = -129.79183733 Ry Harris-Foulkes estimate = -129.79183874 Ry estimated scf accuracy < 0.00000339 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 5.0 total cpu time spent up to now is 33.3 secs total energy = -129.79184611 Ry Harris-Foulkes estimate = -129.79184713 Ry estimated scf accuracy < 0.00000359 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -129.79184545 Ry Harris-Foulkes estimate = -129.79184622 Ry estimated scf accuracy < 0.00000167 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -129.79184587 Ry Harris-Foulkes estimate = -129.79184590 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 2.1 total cpu time spent up to now is 43.8 secs total energy = -129.79184588 Ry Harris-Foulkes estimate = -129.79184588 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 2.1 total cpu time spent up to now is 47.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -40.7894 -40.7894 -40.1953 -40.1953 -40.1823 -40.1823 -0.2899 -0.2899 0.4444 0.4444 0.4444 0.4444 1.7329 1.7329 2.0037 2.0037 2.0037 2.0037 9.0495 9.0495 9.8416 9.8416 9.8416 9.8416 11.4004 11.4004 11.4004 11.4005 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 k = 0.0000 0.0000 0.1750 ( 7489 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1831 -40.1831 -0.1120 -0.1120 0.4470 0.4470 0.4747 0.4747 1.7675 1.7675 1.9704 1.9704 2.0271 2.0271 7.7696 7.7696 9.1715 9.1715 9.5128 9.5128 11.4895 11.4895 11.6812 11.6813 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 k = 0.0000 0.0000 0.3499 ( 7450 PWs) bands (ev): -40.7887 -40.7887 -40.1931 -40.1931 -40.1850 -40.1850 0.2756 0.2756 0.4461 0.4461 0.6587 0.6587 1.8078 1.8078 1.9809 1.9809 2.0952 2.0952 5.6133 5.6133 8.6995 8.6995 9.1261 9.1261 10.7524 10.7524 10.7770 10.7770 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 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7438 PWs) bands (ev): -40.7882 -40.7882 -40.1907 -40.1907 -40.1877 -40.1877 0.4007 0.4007 0.4389 0.4389 1.1770 1.1770 1.7826 1.7826 2.1659 2.1659 2.2718 2.2718 3.8976 3.8976 8.3735 8.3735 8.9475 8.9475 10.1111 10.1111 10.3245 10.3245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7489 PWs) bands (ev): -40.7892 -40.7892 -40.1948 -40.1948 -40.1831 -40.1831 -0.1120 -0.1120 0.4470 0.4470 0.4747 0.4747 1.7675 1.7675 1.9704 1.9704 2.0271 2.0271 7.7696 7.7696 9.1715 9.1715 9.5128 9.5128 11.4895 11.4895 11.6812 11.6813 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 k = 0.0000 0.1650 0.1166 ( 7499 PWs) bands (ev): -40.7891 -40.7891 -40.1946 -40.1946 -40.1833 -40.1833 -0.0511 -0.0511 0.4642 0.4642 0.4682 0.4682 1.7807 1.7807 1.9637 1.9637 2.0341 2.0341 7.9381 7.9381 8.5205 8.5205 9.1850 9.1850 10.6279 10.6279 11.5677 11.5677 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 k = 0.0000 0.1650 0.2916 ( 7469 PWs) bands (ev): -40.7887 -40.7887 -40.1935 -40.1935 -40.1847 -40.1847 0.2826 0.2826 0.4697 0.4697 0.5840 0.5840 1.8406 1.8406 1.9391 1.9391 2.0973 2.0973 6.3138 6.3138 7.6387 7.6387 8.8389 8.8389 10.1994 10.1994 11.9250 11.9250 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 k = 0.0000 0.1650 0.4666 ( 7446 PWs) bands (ev): -40.7882 -40.7882 -40.1915 -40.1915 -40.1870 -40.1870 0.4325 0.4325 0.4740 0.4740 1.0842 1.0842 1.8280 1.8280 2.0500 2.0500 2.2348 2.2348 4.5049 4.5049 7.3971 7.3971 8.0149 8.0149 10.3725 10.3725 11.7101 11.7101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7471 PWs) bands (ev): -40.7881 -40.7881 -40.1897 -40.1897 -40.1888 -40.1888 0.4432 0.4432 0.4823 0.4823 1.3339 1.3339 1.8217 1.8217 2.1154 2.1154 2.3648 2.3648 3.8274 3.8274 7.1742 7.1742 7.9866 7.9866 10.6187 10.6187 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7456 PWs) bands (ev): -40.7884 -40.7884 -40.1921 -40.1921 -40.1862 -40.1862 0.4145 0.4145 0.4769 0.4769 0.8827 0.8827 1.8316 1.8316 1.9842 1.9842 2.1700 2.1700 5.0873 5.0873 7.0609 7.0609 8.8928 8.8928 10.8534 10.8534 11.1455 11.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7483 PWs) bands (ev): -40.7889 -40.7889 -40.1939 -40.1939 -40.1842 -40.1842 0.1584 0.1584 0.4600 0.4600 0.5245 0.5245 1.8205 1.8205 1.9266 1.9266 2.0763 2.0763 6.8394 6.8394 7.6061 7.6061 10.1543 10.1543 10.6283 10.6283 11.4732 11.4732 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 k = 0.0000 0.3299-0.1166 ( 7450 PWs) bands (ev): -40.7887 -40.7887 -40.1931 -40.1931 -40.1850 -40.1850 0.2756 0.2756 0.4461 0.4461 0.6587 0.6587 1.8078 1.8078 1.9809 1.9809 2.0952 2.0952 5.6133 5.6133 8.6995 8.6995 9.1261 9.1261 10.7524 10.7524 10.7770 10.7770 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 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7469 PWs) bands (ev): -40.7887 -40.7887 -40.1935 -40.1935 -40.1847 -40.1847 0.2826 0.2826 0.4697 0.4697 0.5840 0.5840 1.8406 1.8406 1.9391 1.9391 2.0973 2.0973 6.3138 6.3138 7.6387 7.6387 8.8389 8.8389 10.1994 10.1994 11.9250 11.9250 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 k = 0.0000 0.3299 0.2333 ( 7443 PWs) bands (ev): -40.7884 -40.7884 -40.1930 -40.1930 -40.1853 -40.1853 0.3742 0.3742 0.5095 0.5095 0.7708 0.7708 1.8991 1.8991 1.9734 1.9734 2.1282 2.1282 6.3739 6.3739 6.9647 6.9647 7.1381 7.1381 9.7055 9.7055 11.7497 11.7497 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 k = 0.0000 0.3299 0.4082 ( 7434 PWs) bands (ev): -40.7881 -40.7881 -40.1919 -40.1919 -40.1866 -40.1866 0.4306 0.4306 0.5304 0.5304 1.2275 1.2275 1.9459 1.9459 2.0432 2.0432 2.2603 2.2603 5.1020 5.1020 6.2716 6.2716 6.6348 6.6348 9.9603 9.9603 12.0736 12.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1885 -40.1885 0.4604 0.4604 0.5548 0.5548 1.5604 1.5604 1.9526 1.9526 2.0553 2.0553 2.3600 2.3600 4.3458 4.3458 5.7041 5.7041 6.7598 6.7598 10.4366 10.4366 12.8613 12.8613 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7482 PWs) bands (ev): -40.7880 -40.7880 -40.1905 -40.1905 -40.1881 -40.1881 0.4554 0.4554 0.5542 0.5542 1.3595 1.3595 1.8757 1.8757 2.0217 2.0217 2.2061 2.2061 4.8668 4.8668 5.5744 5.5744 7.6319 7.6319 10.7713 10.7713 12.9056 12.9059 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 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7456 PWs) bands (ev): -40.7884 -40.7884 -40.1921 -40.1921 -40.1862 -40.1862 0.4145 0.4145 0.4769 0.4769 0.8827 0.8827 1.8316 1.8316 1.9842 1.9842 2.1700 2.1700 5.0873 5.0873 7.0609 7.0609 8.8928 8.8928 10.8534 10.8534 11.1455 11.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7438 PWs) bands (ev): -40.7882 -40.7882 -40.1907 -40.1907 -40.1877 -40.1877 0.4007 0.4007 0.4389 0.4389 1.1770 1.1770 1.7826 1.7826 2.1659 2.1659 2.2718 2.2718 3.8976 3.8976 8.3735 8.3735 8.9475 8.9475 10.1111 10.1111 10.3245 10.3245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7446 PWs) bands (ev): -40.7882 -40.7882 -40.1915 -40.1915 -40.1870 -40.1870 0.4325 0.4325 0.4740 0.4740 1.0842 1.0842 1.8280 1.8280 2.0500 2.0500 2.2348 2.2348 4.5049 4.5049 7.3971 7.3971 8.0149 8.0149 10.3725 10.3725 11.7101 11.7101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7434 PWs) bands (ev): -40.7881 -40.7881 -40.1919 -40.1919 -40.1866 -40.1866 0.4306 0.4306 0.5304 0.5304 1.2275 1.2275 1.9459 1.9459 2.0432 2.0432 2.2603 2.2603 5.1020 5.1020 6.2716 6.2716 6.6348 6.6348 9.9603 9.9603 12.0736 12.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7456 PWs) bands (ev): -40.7879 -40.7879 -40.1918 -40.1918 -40.1869 -40.1869 0.4057 0.4057 0.5459 0.5459 1.4970 1.4970 1.9891 1.9891 2.2648 2.2648 2.4166 2.4166 4.6997 4.6997 5.7148 5.7148 6.0184 6.0184 9.5017 9.5017 11.8911 11.8911 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7428 PWs) bands (ev): -40.7878 -40.7878 -40.1912 -40.1912 -40.1875 -40.1875 0.4341 0.4341 0.5540 0.5540 1.6175 1.6175 1.9837 1.9837 2.2414 2.2414 2.5758 2.5758 4.3824 4.3824 5.3781 5.3781 6.0035 6.0035 9.8649 9.8649 12.1511 12.1511 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 k = 0.0000 0.4949-0.5249 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1885 -40.1885 0.4604 0.4604 0.5548 0.5548 1.5604 1.5604 1.9526 1.9526 2.0553 2.0553 2.3600 2.3600 4.3458 4.3458 5.7041 5.7041 6.7598 6.7598 10.4366 10.4366 12.8613 12.8613 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7471 PWs) bands (ev): -40.7881 -40.7881 -40.1897 -40.1897 -40.1888 -40.1888 0.4432 0.4432 0.4823 0.4823 1.3339 1.3339 1.8217 1.8217 2.1154 2.1154 2.3648 2.3648 3.8274 3.8274 7.1742 7.1742 7.9866 7.9866 10.6187 10.6187 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7469 PWs) bands (ev): -40.7887 -40.7887 -40.1935 -40.1935 -40.1847 -40.1847 0.2826 0.2826 0.4697 0.4697 0.5840 0.5840 1.8406 1.8406 1.9391 1.9391 2.0973 2.0973 6.3138 6.3138 7.6387 7.6387 8.8389 8.8389 10.1994 10.1994 11.9250 11.9250 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 k = 0.1429 0.2474-0.0000 ( 7483 PWs) bands (ev): -40.7889 -40.7889 -40.1939 -40.1939 -40.1842 -40.1842 0.1584 0.1584 0.4600 0.4600 0.5245 0.5245 1.8205 1.8205 1.9266 1.9266 2.0763 2.0763 6.8394 6.8394 7.6061 7.6061 10.1543 10.1543 10.6283 10.6283 11.4731 11.4732 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 k = 0.1429 0.2474 0.3499 ( 7441 PWs) bands (ev): -40.7883 -40.7883 -40.1922 -40.1922 -40.1861 -40.1861 0.4333 0.4333 0.5079 0.5079 0.9109 0.9109 1.8997 1.8997 1.9437 1.9437 2.1836 2.1836 5.5565 5.5565 6.3815 6.3815 7.8995 7.8995 10.6302 10.6302 12.0960 12.0961 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 0.8951 0.8951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7455 PWs) bands (ev): -40.7880 -40.7880 -40.1904 -40.1904 -40.1882 -40.1882 0.4682 0.4682 0.5350 0.5350 1.4115 1.4115 1.9049 1.9049 2.0271 2.0271 2.3062 2.3062 4.4214 4.4214 6.0968 6.0968 7.0627 7.0627 11.0935 11.0935 11.8767 11.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7446 PWs) bands (ev): -40.7882 -40.7882 -40.1915 -40.1915 -40.1870 -40.1870 0.4325 0.4325 0.4740 0.4740 1.0842 1.0842 1.8280 1.8280 2.0500 2.0500 2.2348 2.2348 4.5049 4.5049 7.3971 7.3971 8.0149 8.0149 10.3725 10.3725 11.7101 11.7101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7456 PWs) bands (ev): -40.7884 -40.7884 -40.1921 -40.1921 -40.1862 -40.1862 0.4145 0.4145 0.4769 0.4769 0.8827 0.8827 1.8316 1.8316 1.9842 1.9842 2.1700 2.1700 5.0873 5.0873 7.0609 7.0609 8.8928 8.8928 10.8534 10.8534 11.1455 11.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7441 PWs) bands (ev): -40.7883 -40.7883 -40.1922 -40.1922 -40.1861 -40.1861 0.4333 0.4333 0.5079 0.5079 0.9109 0.9109 1.8997 1.8997 1.9437 1.9437 2.1836 2.1836 5.5565 5.5565 6.3815 6.3815 7.8995 7.8995 10.6302 10.6302 12.0963 12.0964 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 0.8951 0.8951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7434 PWs) bands (ev): -40.7881 -40.7881 -40.1919 -40.1919 -40.1866 -40.1866 0.4306 0.4306 0.5304 0.5304 1.2275 1.2275 1.9459 1.9459 2.0432 2.0432 2.2603 2.2603 5.1020 5.1020 6.2716 6.2716 6.6348 6.6348 9.9603 9.9603 12.0736 12.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1909 -40.1909 -40.1877 -40.1877 0.4632 0.4632 0.5463 0.5463 1.5562 1.5562 1.9609 1.9609 2.1371 2.1371 2.4114 2.4114 4.6809 4.6809 5.5513 5.5513 6.0528 6.0528 10.3768 10.3768 12.3303 12.3303 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 0.9260 0.9260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7449 PWs) bands (ev): -40.7878 -40.7878 -40.1896 -40.1896 -40.1891 -40.1891 0.4919 0.4919 0.5548 0.5548 1.6939 1.6939 1.9070 1.9070 2.0951 2.0951 2.3797 2.3797 4.7853 4.7853 5.0848 5.0848 6.1880 6.1880 11.0223 11.0223 12.7889 12.7889 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 k = 0.1429 0.4124-0.4082 ( 7455 PWs) bands (ev): -40.7880 -40.7880 -40.1904 -40.1904 -40.1882 -40.1882 0.4682 0.4682 0.5350 0.5350 1.4115 1.4115 1.9049 1.9049 2.0271 2.0271 2.3062 2.3062 4.4214 4.4214 6.0968 6.0968 7.0627 7.0627 11.0935 11.0935 11.8767 11.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7471 PWs) bands (ev): -40.7881 -40.7881 -40.1897 -40.1897 -40.1888 -40.1888 0.4432 0.4432 0.4823 0.4823 1.3339 1.3339 1.8217 1.8217 2.1154 2.1154 2.3648 2.3648 3.8274 3.8274 7.1742 7.1742 7.9866 7.9866 10.6187 10.6187 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7455 PWs) bands (ev): -40.7880 -40.7880 -40.1904 -40.1904 -40.1882 -40.1882 0.4682 0.4682 0.5350 0.5350 1.4115 1.4115 1.9049 1.9049 2.0271 2.0271 2.3062 2.3062 4.4214 4.4214 6.0968 6.0968 7.0627 7.0627 11.0935 11.0935 11.8767 11.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1909 -40.1909 -40.1877 -40.1877 0.4632 0.4632 0.5463 0.5463 1.5562 1.5562 1.9609 1.9609 2.1371 2.1371 2.4114 2.4114 4.6809 4.6809 5.5513 5.5513 6.0528 6.0528 10.3768 10.3768 12.3303 12.3303 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 0.9260 0.9260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7428 PWs) bands (ev): -40.7878 -40.7878 -40.1912 -40.1912 -40.1875 -40.1875 0.4341 0.4341 0.5540 0.5540 1.6175 1.6175 1.9837 1.9837 2.2414 2.2414 2.5758 2.5758 4.3824 4.3824 5.3781 5.3781 6.0035 6.0035 9.8649 9.8649 12.1511 12.1511 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 k = 0.2857-0.6598 0.0583 ( 7448 PWs) bands (ev): -40.7879 -40.7879 -40.1901 -40.1901 -40.1885 -40.1885 0.4604 0.4604 0.5548 0.5548 1.5604 1.5604 1.9526 1.9526 2.0553 2.0553 2.3600 2.3600 4.3458 4.3458 5.7041 5.7041 6.7598 6.7598 10.4366 10.4366 12.8613 12.8613 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7455 PWs) bands (ev): -40.7880 -40.7880 -40.1904 -40.1904 -40.1882 -40.1882 0.4682 0.4682 0.5350 0.5350 1.4115 1.4115 1.9049 1.9049 2.0271 2.0271 2.3062 2.3062 4.4214 4.4214 6.0968 6.0968 7.0627 7.0627 11.0935 11.0935 11.8767 11.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7482 PWs) bands (ev): -40.7880 -40.7880 -40.1905 -40.1905 -40.1881 -40.1881 0.4554 0.4554 0.5542 0.5542 1.3595 1.3595 1.8757 1.8757 2.0217 2.0217 2.2061 2.2061 4.8668 4.8668 5.5744 5.5744 7.6319 7.6319 10.7713 10.7713 12.9055 12.9060 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 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7449 PWs) bands (ev): -40.7878 -40.7878 -40.1896 -40.1896 -40.1891 -40.1891 0.4919 0.4919 0.5548 0.5548 1.6939 1.6939 1.9070 1.9070 2.0951 2.0951 2.3797 2.3797 4.7853 4.7853 5.0848 5.0848 6.1880 6.1880 11.0223 11.0223 12.7889 12.7889 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 the Fermi energy is 5.5857 ev ! total energy = -129.79184588 Ry Harris-Foulkes estimate = -129.79184588 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.03797031 Ry hartree contribution = 25.88842929 Ry xc contribution = -42.66446752 Ry ewald contribution = -75.97769347 Ry smearing contrib. (-TS) = -0.00014386 Ry convergence has been achieved in 11 iterations Writing output data file Li3Au.save init_run : 1.99s CPU 2.05s WALL ( 1 calls) electrons : 43.21s CPU 43.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.84s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.47s CPU 37.12s WALL ( 11 calls) sum_band : 6.24s CPU 6.33s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.05s WALL ( 12 calls) newd : 0.38s CPU 0.39s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 1012 calls) cegterg : 34.82s CPU 35.33s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.60s WALL ( 484 calls) addusdens : 0.28s CPU 0.29s WALL ( 11 calls) Called by *egterg: h_psi : 28.60s CPU 28.93s WALL ( 1895 calls) s_psi : 0.64s CPU 0.56s WALL ( 1895 calls) g_psi : 0.05s CPU 0.06s WALL ( 1367 calls) cdiaghg : 4.63s CPU 4.84s WALL ( 1851 calls) cegterg:over : 0.78s CPU 0.71s WALL ( 1367 calls) cegterg:upda : 0.72s CPU 0.76s WALL ( 1367 calls) cegterg:last : 0.25s CPU 0.25s WALL ( 492 calls) cdiaghg:chol : 0.30s CPU 0.31s WALL ( 1851 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 1851 calls) cdiaghg:para : 0.33s CPU 0.34s WALL ( 3702 calls) Called by h_psi: h_psi:vloc : 27.05s CPU 27.35s WALL ( 1895 calls) h_psi:vnl : 1.49s CPU 1.51s WALL ( 1895 calls) add_vuspsi : 0.70s CPU 0.69s WALL ( 1895 calls) General routines calbec : 1.01s CPU 1.03s WALL ( 2379 calls) fft : 0.09s CPU 0.11s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 30.24s CPU 30.54s WALL ( 179108 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 9.88s CPU 10.03s WALL ( 179556 calls) PWSCF : 48.07s CPU 50.11s WALL This run was terminated on: 13:32:45 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=