Program PWSCF v.5.1.1 starts on 8Oct2015 at 16:34:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 12 1250 1250 190 Max 43 43 13 1254 1254 192 Sum 2029 2029 583 60039 60039 9185 bravais-lattice index = 14 lattice parameter (alat) = 8.4504 a.u. unit-cell volume = 426.6896 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.450370 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: /home/autes/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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 60039 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 326, 28) NL pseudopotentials 0.19 Mb ( 163, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1251) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 326, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 76, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 19.98931, renormalised to 20.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 61.8 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.6 total cpu time spent up to now is 83.7 secs total energy = -167.92607775 Ry Harris-Foulkes estimate = -167.94493635 Ry estimated scf accuracy < 0.06028403 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.2 total cpu time spent up to now is 91.8 secs total energy = -167.92539306 Ry Harris-Foulkes estimate = -167.92992708 Ry estimated scf accuracy < 0.01363631 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 3.0 total cpu time spent up to now is 100.7 secs total energy = -167.92660906 Ry Harris-Foulkes estimate = -167.92698551 Ry estimated scf accuracy < 0.00190021 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 2.8 total cpu time spent up to now is 108.7 secs total energy = -167.92672999 Ry Harris-Foulkes estimate = -167.92674028 Ry estimated scf accuracy < 0.00007747 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.8 total cpu time spent up to now is 117.2 secs total energy = -167.92673655 Ry Harris-Foulkes estimate = -167.92674199 Ry estimated scf accuracy < 0.00001048 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 2.2 total cpu time spent up to now is 125.4 secs total energy = -167.92673859 Ry Harris-Foulkes estimate = -167.92673871 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 134.0 secs total energy = -167.92673861 Ry Harris-Foulkes estimate = -167.92673868 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-10, avg # of iterations = 2.2 total cpu time spent up to now is 142.9 secs total energy = -167.92673864 Ry Harris-Foulkes estimate = -167.92673865 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 2.3 total cpu time spent up to now is 151.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -70.4281 -70.4281 -41.6347 -41.6347 -40.7173 -40.7173 -37.3825 -37.3825 -37.0949 -37.0949 -37.0949 -37.0949 -3.4585 -3.4585 5.3227 5.3227 5.3529 5.3529 5.3529 5.3529 7.5366 7.5366 7.7831 7.7831 7.7933 7.7933 7.7933 7.7933 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7562 PWs) bands (ev): -70.4281 -70.4281 -41.6346 -41.6346 -40.7173 -40.7173 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3011 -3.3011 3.9992 3.9992 5.1459 5.1459 5.1651 5.1651 7.4330 7.4330 8.1162 8.1162 8.1249 8.1249 9.1704 9.1704 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 0.0000 0.3499 ( 7513 PWs) bands (ev): -70.4281 -70.4281 -41.6344 -41.6344 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -2.8690 -2.8690 2.2479 2.2479 4.8846 4.8846 4.9037 4.9037 7.0924 7.0924 7.5379 7.5379 7.5435 7.5435 10.0744 10.0791 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 0.0000 0.5249 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3827 -37.0951 -37.0951 -37.0949 -37.0949 -2.3709 -2.3709 1.0486 1.0486 4.7650 4.7650 4.7847 4.7847 6.8701 6.8701 6.9336 6.9336 6.9375 6.9375 10.9707 10.9707 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 ( 7562 PWs) bands (ev): -70.4281 -70.4281 -41.6346 -41.6346 -40.7173 -40.7173 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3011 -3.3011 3.9992 3.9992 5.1459 5.1459 5.1651 5.1651 7.4330 7.4330 8.1162 8.1162 8.1249 8.1249 9.1704 9.1704 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 0.1166 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6345 -41.6345 -40.7173 -40.7173 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.2472 -3.2472 4.3877 4.3877 4.5835 4.5835 4.5959 4.5959 7.5045 7.5045 8.0075 8.0075 8.7703 8.7706 8.8131 8.8162 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 0.2916 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6344 -41.6344 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -2.8997 -2.8996 2.8177 2.8187 4.1912 4.1913 4.4282 4.4296 7.0666 7.0668 7.9558 7.9593 8.5225 8.5257 8.9010 8.9011 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 0.4666 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0951 -37.0949 -37.0949 -2.3891 -2.3887 1.4450 1.4463 3.9727 3.9742 4.1175 4.1176 6.6408 6.6409 8.1158 8.1159 8.1583 8.1598 9.6137 9.6154 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 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1699 -2.1694 1.0054 1.0070 3.6100 3.6115 4.3772 4.3772 6.6509 6.6512 7.5884 7.5884 8.2255 8.2260 11.3533 11.3558 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 ( 7514 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0950 -37.0949 -37.0949 -2.5656 -2.5653 1.8437 1.8455 3.5355 3.5376 4.8869 4.8870 6.9811 6.9820 7.5189 7.5189 8.5645 8.5645 9.6310 9.6310 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 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6345 -41.6345 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0949 -37.0949 -37.0949 -3.0486 -3.0486 3.2094 3.2119 3.9624 3.9655 5.3373 5.3373 7.4122 7.4140 7.9954 7.9954 8.3541 8.3541 8.8858 8.8863 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7513 PWs) bands (ev): -70.4281 -70.4281 -41.6344 -41.6344 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -2.8690 -2.8690 2.2479 2.2479 4.8846 4.8846 4.9037 4.9037 7.0924 7.0924 7.5379 7.5379 7.5435 7.5435 10.0740 10.0792 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 0.0583 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6344 -41.6344 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -2.8997 -2.8996 2.8177 2.8187 4.1912 4.1913 4.4282 4.4296 7.0666 7.0668 7.9558 7.9593 8.5225 8.5257 8.9010 8.9011 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 0.2333 ( 7567 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.6466 -2.6466 2.7674 2.7674 3.6462 3.6462 3.6552 3.6552 6.3076 6.3076 7.1252 7.1252 10.2494 10.2494 10.2629 10.2629 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 0.4082 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.1981 -2.1977 1.7932 1.7953 3.0749 3.0767 3.4599 3.4599 6.1366 6.1375 7.5926 7.5940 10.0038 10.0038 10.2477 10.2488 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 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.8822 -1.8812 1.2608 1.2652 2.4423 2.4459 3.6462 3.6462 6.2558 6.2562 9.1941 9.1965 9.2966 9.2967 10.1889 10.1919 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 0.3299-0.4666 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0952 -37.0950 -37.0950 -37.0950 -2.1106 -2.1098 1.5622 1.5681 2.3909 2.3964 4.1830 4.1830 6.5646 6.5648 8.5792 8.5792 10.0280 10.0303 10.0329 10.0344 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 0.3299-0.2916 ( 7514 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0950 -37.0949 -37.0949 -2.5656 -2.5653 1.8437 1.8455 3.5355 3.5376 4.8869 4.8870 6.9811 6.9820 7.5189 7.5189 8.5645 8.5645 9.6310 9.6310 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 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3827 -37.0951 -37.0951 -37.0949 -37.0949 -2.3709 -2.3709 1.0486 1.0486 4.7650 4.7650 4.7847 4.7847 6.8701 6.8701 6.9336 6.9336 6.9375 6.9375 10.9707 10.9707 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 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0951 -37.0949 -37.0949 -2.3891 -2.3887 1.4450 1.4463 3.9727 3.9742 4.1175 4.1176 6.6408 6.6409 8.1158 8.1159 8.1583 8.1598 9.6137 9.6154 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 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.1981 -2.1977 1.7932 1.7953 3.0749 3.0767 3.4599 3.4599 6.1366 6.1375 7.5926 7.5940 10.0038 10.0038 10.2477 10.2488 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 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -1.8806 -1.8806 1.3357 1.3357 3.1360 3.1360 3.1438 3.1438 5.5770 5.5770 6.8650 6.8650 11.5832 11.5832 11.5989 11.5989 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7554 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.7117 -1.7110 1.1585 1.1612 2.5878 2.5897 3.2044 3.2044 5.8516 5.8527 7.4451 7.4464 11.0288 11.0288 11.5667 11.5711 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 0.4949-0.5249 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.8822 -1.8812 1.2608 1.2652 2.4423 2.4459 3.6462 3.6462 6.2558 6.2562 9.1941 9.1965 9.2966 9.2967 10.1889 10.1919 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 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1699 -2.1694 1.0054 1.0070 3.6100 3.6115 4.3772 4.3772 6.6509 6.6512 7.5884 7.5884 8.2255 8.2260 11.3533 11.3557 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 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6344 -41.6344 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -2.8997 -2.8996 2.8177 2.8187 4.1912 4.1913 4.4282 4.4296 7.0666 7.0668 7.9558 7.9593 8.5225 8.5257 8.9010 8.9011 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 0.2474-0.0000 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6345 -41.6345 -40.7173 -40.7173 -37.3826 -37.3826 -37.0950 -37.0949 -37.0949 -37.0949 -3.0486 -3.0486 3.2094 3.2119 3.9624 3.9655 5.3373 5.3373 7.4122 7.4140 7.9954 7.9954 8.3541 8.3541 8.8858 8.8863 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7548 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0950 -37.0950 -37.0949 -2.4951 -2.4948 2.1708 2.1742 3.1172 3.1213 4.1040 4.1054 7.0717 7.0730 7.8668 7.8717 8.4417 8.4476 10.3382 10.3427 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 0.2474-0.6999 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0419 -2.0411 1.3433 1.3469 2.7826 2.7862 3.6329 3.6339 7.2168 7.2175 7.7170 7.7179 9.5002 9.5037 10.1442 10.1468 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 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0951 -37.0949 -37.0949 -2.3891 -2.3887 1.4450 1.4463 3.9727 3.9742 4.1175 4.1176 6.6408 6.6409 8.1158 8.1159 8.1583 8.1598 9.6137 9.6154 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 ( 7514 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0950 -37.0949 -37.0949 -2.5656 -2.5653 1.8437 1.8455 3.5355 3.5376 4.8869 4.8870 6.9811 6.9820 7.5189 7.5189 8.5645 8.5645 9.6310 9.6310 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 ( 7548 PWs) bands (ev): -70.4281 -70.4281 -41.6343 -41.6343 -40.7174 -40.7174 -37.3827 -37.3826 -37.0951 -37.0950 -37.0950 -37.0949 -2.4951 -2.4948 2.1708 2.1742 3.1172 3.1213 4.1040 4.1054 7.0717 7.0730 7.8668 7.8717 8.4417 8.4476 10.3382 10.3427 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 0.2916 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.1981 -2.1977 1.7932 1.7953 3.0749 3.0767 3.4599 3.4599 6.1366 6.1375 7.5926 7.5940 10.0038 10.0038 10.2477 10.2488 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 ( 7509 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.8325 -1.8317 1.3845 1.3883 2.6719 2.6773 2.9310 2.9342 6.5512 6.5527 7.8287 7.8308 9.5453 9.5476 11.6991 11.7093 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 0.4124-0.5832 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.7486 -1.7474 1.3682 1.3753 2.2046 2.2111 3.0356 3.0366 7.1096 7.1105 8.6987 8.6998 9.2152 9.2186 10.2633 10.2653 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 0.4124-0.4082 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0419 -2.0411 1.3433 1.3469 2.7826 2.7862 3.6329 3.6339 7.2168 7.2175 7.7170 7.7179 9.5002 9.5037 10.1442 10.1468 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 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1699 -2.1694 1.0054 1.0070 3.6100 3.6115 4.3772 4.3772 6.6509 6.6512 7.5884 7.5884 8.2255 8.2260 11.3534 11.3558 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 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0419 -2.0411 1.3433 1.3469 2.7826 2.7862 3.6329 3.6339 7.2168 7.2175 7.7170 7.7179 9.5002 9.5037 10.1442 10.1468 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 ( 7509 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.8325 -1.8317 1.3845 1.3883 2.6719 2.6773 2.9310 2.9342 6.5512 6.5527 7.8287 7.8308 9.5453 9.5476 11.6991 11.7093 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 = 0.1429-0.5774-0.4082 ( 7554 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.7117 -1.7110 1.1585 1.1612 2.5878 2.5897 3.2044 3.2044 5.8516 5.8527 7.4451 7.4464 11.0288 11.0288 11.5667 11.5711 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 0.0583 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.8822 -1.8812 1.2608 1.2652 2.4423 2.4459 3.6462 3.6462 6.2558 6.2562 9.1941 9.1965 9.2966 9.2967 10.1889 10.1919 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 0.2333 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0419 -2.0411 1.3433 1.3469 2.7826 2.7862 3.6329 3.6339 7.2168 7.2175 7.7170 7.7179 9.5002 9.5037 10.1442 10.1468 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 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7174 -40.7174 -37.3828 -37.3827 -37.0952 -37.0950 -37.0950 -37.0950 -2.1106 -2.1098 1.5622 1.5681 2.3909 2.3964 4.1830 4.1830 6.5646 6.5648 8.5792 8.5792 10.0280 10.0303 10.0329 10.0344 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 = 0.2857-0.6598-0.2916 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7175 -40.7175 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -1.7486 -1.7474 1.3682 1.3753 2.2046 2.2111 3.0356 3.0366 7.1096 7.1105 8.6987 8.6998 9.2152 9.2186 10.2633 10.2653 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 the Fermi energy is 5.4649 ev ! total energy = -167.92673864 Ry Harris-Foulkes estimate = -167.92673864 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.44721346 Ry hartree contribution = 62.85475284 Ry xc contribution = -31.05254378 Ry ewald contribution = -71.28173407 Ry smearing contrib. (-TS) = -0.00000018 Ry convergence has been achieved in 9 iterations Writing output data file Li2MgSi.save init_run : 6.06s CPU 28.71s WALL ( 1 calls) electrons : 85.81s CPU 89.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 6.30s WALL ( 1 calls) potinit : 0.35s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 70.27s CPU 71.45s WALL ( 10 calls) sum_band : 13.32s CPU 14.04s WALL ( 10 calls) v_of_rho : 0.31s CPU 1.85s WALL ( 10 calls) v_h : 0.01s CPU 0.17s WALL ( 10 calls) v_xc : 0.30s CPU 1.06s WALL ( 10 calls) newd : 1.24s CPU 1.74s WALL ( 10 calls) mix_rho : 0.57s CPU 1.55s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.35s WALL ( 924 calls) cegterg : 67.10s CPU 67.77s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.41s WALL ( 440 calls) addusdens : 0.53s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 56.25s CPU 58.10s WALL ( 1672 calls) s_psi : 1.78s CPU 1.83s WALL ( 1672 calls) g_psi : 0.07s CPU 0.09s WALL ( 1188 calls) cdiaghg : 5.09s CPU 6.14s WALL ( 1584 calls) cegterg:over : 2.68s CPU 2.40s WALL ( 1188 calls) cegterg:upda : 0.32s CPU 0.73s WALL ( 1188 calls) cegterg:last : 0.15s CPU 0.34s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 51.73s CPU 52.86s WALL ( 1672 calls) h_psi:vnl : 4.45s CPU 5.11s WALL ( 1672 calls) add_vuspsi : 1.00s CPU 1.63s WALL ( 1672 calls) General routines calbec : 4.59s CPU 4.37s WALL ( 2112 calls) fft : 0.65s CPU 1.18s WALL ( 192 calls) fftw : 59.02s CPU 59.96s WALL ( 149280 calls) Parallel routines fft_scatter : 34.18s CPU 34.69s WALL ( 149472 calls) PWSCF : 1m38.82s CPU 2m38.30s WALL This run was terminated on: 16:36:45 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=