Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:12:25 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 35 21 6 978 453 75 Max 37 22 7 981 474 80 Sum 1723 1039 313 47039 22227 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.0241 a.u. unit-cell volume = 365.3218 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.024110 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 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: 47039 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22227 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 124, 24) NL pseudopotentials 0.03 Mb ( 62, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 981) G-vector shells 0.00 Mb ( 358) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 124, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 15.99900, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 57.0 secs per-process dynamical memory: 20.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.6 total cpu time spent up to now is 67.2 secs total energy = -147.71963767 Ry Harris-Foulkes estimate = -147.74692178 Ry estimated scf accuracy < 0.08665791 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 1.2 total cpu time spent up to now is 69.6 secs total energy = -147.72000185 Ry Harris-Foulkes estimate = -147.72502612 Ry estimated scf accuracy < 0.01833468 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs total energy = -147.72272877 Ry Harris-Foulkes estimate = -147.72246840 Ry estimated scf accuracy < 0.00211907 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.6 total cpu time spent up to now is 74.4 secs total energy = -147.72285864 Ry Harris-Foulkes estimate = -147.72288944 Ry estimated scf accuracy < 0.00006306 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 3.1 total cpu time spent up to now is 76.9 secs total energy = -147.72287191 Ry Harris-Foulkes estimate = -147.72287040 Ry estimated scf accuracy < 0.00000391 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.6 total cpu time spent up to now is 79.6 secs total energy = -147.72287285 Ry Harris-Foulkes estimate = -147.72287390 Ry estimated scf accuracy < 0.00000256 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 81.9 secs total energy = -147.72287351 Ry Harris-Foulkes estimate = -147.72287519 Ry estimated scf accuracy < 0.00000342 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -71.7012 -71.7012 -38.6428 -38.6428 -38.3548 -38.3548 -38.3548 -38.3548 -8.7663 -8.7663 2.4815 2.4815 2.8641 2.8641 2.8641 2.8641 5.2604 5.2604 9.7743 9.7743 9.7947 9.7947 9.7947 9.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2770 PWs) bands (ev): -71.7012 -71.7012 -38.6430 -38.6430 -38.3551 -38.3551 -38.3549 -38.3549 -8.6777 -8.6777 1.7853 1.7853 2.5659 2.5659 2.7880 2.7880 6.1407 6.1407 9.5920 9.5920 9.9869 9.9869 10.0051 10.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2803 PWs) bands (ev): -71.7012 -71.7012 -38.6433 -38.6433 -38.3555 -38.3555 -38.3550 -38.3550 -8.4637 -8.4637 0.5238 0.5238 2.3948 2.3948 2.6318 2.6318 6.8816 6.8816 9.9666 9.9666 9.9950 9.9950 10.0063 10.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2809 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6435 -38.3558 -38.3558 -38.3551 -38.3551 -8.2741 -8.2741 -0.2602 -0.2602 2.2830 2.2830 2.5190 2.5190 6.8877 6.8877 9.6751 9.6751 9.6864 9.6864 10.7308 10.7308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2770 PWs) bands (ev): -71.7012 -71.7012 -38.6430 -38.6430 -38.3551 -38.3551 -38.3549 -38.3549 -8.6777 -8.6777 1.7853 1.7853 2.5659 2.5659 2.7880 2.7880 6.1407 6.1407 9.5920 9.5920 9.9869 9.9869 10.0052 10.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2786 PWs) bands (ev): -71.7012 -71.7012 -38.6431 -38.6431 -38.3551 -38.3551 -38.3550 -38.3550 -8.6482 -8.6482 1.7704 1.7704 2.4094 2.4094 2.6141 2.6141 6.4660 6.4660 9.0697 9.0697 10.3400 10.3400 10.3514 10.3514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2804 PWs) bands (ev): -71.7012 -71.7012 -38.6433 -38.6433 -38.3555 -38.3555 -38.3551 -38.3551 -8.4756 -8.4755 0.8318 0.8512 2.1770 2.2078 2.4098 2.4104 7.2914 7.2995 8.8641 8.8909 9.9612 9.9726 10.6730 10.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2792 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3558 -38.3557 -38.3552 -38.3552 -8.2739 -8.2736 0.0053 0.0270 1.9424 1.9873 2.2537 2.2618 7.4787 7.4857 9.0055 9.0282 10.3053 10.3182 10.3761 10.3777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2806 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3559 -38.3558 -38.3553 -38.3553 -8.2070 -8.2066 -0.2241 -0.2002 1.7649 1.8115 2.3050 2.3115 7.5449 7.5591 8.9217 8.9221 10.0982 10.0985 11.0911 11.1309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2801 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3557 -38.3556 -38.3552 -38.3552 -8.3370 -8.3367 0.2373 0.2662 1.8084 1.8586 2.4919 2.4976 7.6288 7.6523 9.2220 9.2524 10.1182 10.1649 10.1798 10.1811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2798 PWs) bands (ev): -71.7012 -71.7012 -38.6432 -38.6432 -38.3554 -38.3553 -38.3550 -38.3550 -8.5467 -8.5466 1.0964 1.1254 2.1594 2.2064 2.6794 2.6855 7.0297 7.0473 9.2981 9.3045 10.0972 10.1095 10.1999 10.2006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2803 PWs) bands (ev): -71.7012 -71.7012 -38.6433 -38.6433 -38.3555 -38.3555 -38.3550 -38.3550 -8.4637 -8.4637 0.5238 0.5238 2.3948 2.3948 2.6318 2.6318 6.8816 6.8816 9.9666 9.9666 9.9950 9.9950 10.0063 10.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2804 PWs) bands (ev): -71.7012 -71.7012 -38.6433 -38.6433 -38.3555 -38.3555 -38.3551 -38.3551 -8.4756 -8.4755 0.8318 0.8512 2.1770 2.2078 2.4098 2.4104 7.2914 7.2995 8.8641 8.8909 9.9612 9.9726 10.6730 10.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2810 PWs) bands (ev): -71.7012 -71.7012 -38.6434 -38.6434 -38.3556 -38.3556 -38.3552 -38.3552 -8.3640 -8.3640 0.6313 0.6313 1.9345 1.9345 2.1388 2.1388 7.1625 7.1625 8.1464 8.1464 10.6411 10.6411 11.6983 11.6983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2791 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3558 -38.3557 -38.3553 -38.3553 -8.2039 -8.2036 0.1746 0.2060 1.5721 1.6266 1.9334 1.9426 7.0429 7.0511 8.3138 8.3568 10.7043 10.7066 11.8912 11.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2803 PWs) bands (ev): -71.7012 -71.7012 -38.6437 -38.6436 -38.3560 -38.3557 -38.3555 -38.3554 -8.1187 -8.1181 0.0573 0.1326 0.9973 1.0974 1.9923 1.9986 7.3023 7.3117 9.1997 9.2665 10.8377 10.8455 11.4370 11.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2802 PWs) bands (ev): -71.7012 -71.7012 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1815 -8.1810 0.1627 0.2521 0.9746 1.0883 2.2341 2.2393 7.9169 7.9180 9.2813 9.3079 10.3432 10.3764 10.9180 10.9193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2801 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3557 -38.3556 -38.3552 -38.3552 -8.3370 -8.3367 0.2373 0.2662 1.8084 1.8586 2.4919 2.4976 7.6288 7.6523 9.2220 9.2524 10.1182 10.1649 10.1798 10.1811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2809 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6435 -38.3558 -38.3558 -38.3551 -38.3551 -8.2741 -8.2741 -0.2602 -0.2602 2.2830 2.2830 2.5190 2.5190 6.8877 6.8877 9.6751 9.6751 9.6864 9.6864 10.7308 10.7308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2792 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3558 -38.3557 -38.3552 -38.3552 -8.2739 -8.2736 0.0053 0.0270 1.9424 1.9873 2.2537 2.2618 7.4787 7.4857 9.0055 9.0282 10.3053 10.3182 10.3761 10.3777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2791 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3558 -38.3557 -38.3553 -38.3553 -8.2039 -8.2036 0.1746 0.2060 1.5721 1.6266 1.9334 1.9426 7.0429 7.0511 8.3138 8.3568 10.7043 10.7066 11.8912 11.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2798 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6436 -38.3559 -38.3559 -38.3554 -38.3554 -8.1133 -8.1133 -0.0308 -0.0308 1.6222 1.6222 1.8166 1.8166 6.3359 6.3359 7.6587 7.6587 12.6269 12.6269 13.3558 13.3565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2806 PWs) bands (ev): -71.7012 -71.7012 -38.6438 -38.6436 -38.3560 -38.3559 -38.3555 -38.3554 -8.0748 -8.0744 -0.0323 0.0063 1.2645 1.3258 1.7651 1.7733 6.5732 6.5787 8.0849 8.1187 12.4984 12.5149 12.9865 12.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2803 PWs) bands (ev): -71.7012 -71.7012 -38.6437 -38.6436 -38.3560 -38.3557 -38.3555 -38.3554 -8.1187 -8.1181 0.0573 0.1326 0.9973 1.0974 1.9923 1.9986 7.3023 7.3117 9.1997 9.2665 10.8377 10.8455 11.4370 11.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2806 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3559 -38.3558 -38.3553 -38.3553 -8.2070 -8.2066 -0.2241 -0.2002 1.7649 1.8115 2.3050 2.3115 7.5449 7.5591 8.9217 8.9221 10.0982 10.0985 11.0911 11.1309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2804 PWs) bands (ev): -71.7012 -71.7012 -38.6433 -38.6433 -38.3555 -38.3555 -38.3551 -38.3551 -8.4756 -8.4755 0.8318 0.8512 2.1770 2.2078 2.4098 2.4104 7.2914 7.2995 8.8641 8.8909 9.9612 9.9726 10.6730 10.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2798 PWs) bands (ev): -71.7012 -71.7012 -38.6432 -38.6432 -38.3554 -38.3553 -38.3550 -38.3550 -8.5467 -8.5466 1.0964 1.1254 2.1594 2.2064 2.6794 2.6855 7.0297 7.0473 9.2981 9.3044 10.0972 10.1095 10.1998 10.2006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2789 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3557 -38.3556 -38.3552 -38.3552 -8.3072 -8.3069 0.3779 0.4192 1.6130 1.6828 2.2123 2.2443 7.9027 7.9055 8.6618 8.7203 9.5366 9.5585 11.3351 11.3899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2791 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1621 -8.1616 0.0471 0.1051 1.2308 1.3183 1.9972 2.0279 8.0884 8.1264 8.6466 8.6946 10.1643 10.2074 11.2842 11.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2792 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3558 -38.3557 -38.3552 -38.3552 -8.2739 -8.2736 0.0053 0.0270 1.9424 1.9873 2.2537 2.2618 7.4787 7.4857 9.0055 9.0282 10.3053 10.3182 10.3761 10.3777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2801 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3557 -38.3556 -38.3552 -38.3552 -8.3370 -8.3367 0.2373 0.2662 1.8084 1.8586 2.4919 2.4976 7.6288 7.6523 9.2220 9.2524 10.1182 10.1649 10.1798 10.1811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2789 PWs) bands (ev): -71.7012 -71.7012 -38.6435 -38.6434 -38.3557 -38.3556 -38.3552 -38.3552 -8.3072 -8.3069 0.3779 0.4192 1.6130 1.6828 2.2123 2.2443 7.9027 7.9055 8.6618 8.7203 9.5366 9.5585 11.3351 11.3899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2791 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3558 -38.3557 -38.3553 -38.3553 -8.2039 -8.2036 0.1746 0.2060 1.5721 1.6266 1.9334 1.9426 7.0429 7.0511 8.3138 8.3568 10.7043 10.7066 11.8912 11.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2797 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6436 -38.3559 -38.3558 -38.3555 -38.3554 -8.1026 -8.1021 0.0810 0.1377 1.2500 1.3462 1.6170 1.6564 7.1731 7.1775 8.5178 8.5634 10.7443 10.7516 12.4366 12.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2789 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6436 -38.3559 -38.3557 -38.3555 -38.3554 -8.0840 -8.0833 0.2037 0.3526 0.7658 0.9443 1.6538 1.6820 7.7187 7.7378 9.3197 9.3883 10.5147 10.5614 10.9247 10.9581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2791 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1621 -8.1616 0.0471 0.1051 1.2308 1.3183 1.9972 2.0279 8.0884 8.1264 8.6466 8.6946 10.1643 10.2074 11.2842 11.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2806 PWs) bands (ev): -71.7012 -71.7012 -38.6436 -38.6435 -38.3559 -38.3558 -38.3553 -38.3553 -8.2070 -8.2066 -0.2241 -0.2002 1.7649 1.8115 2.3050 2.3115 7.5449 7.5591 8.9217 8.9221 10.0982 10.0985 11.0911 11.1309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2791 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1621 -8.1616 0.0471 0.1051 1.2308 1.3183 1.9972 2.0279 8.0884 8.1264 8.6466 8.6946 10.1643 10.2074 11.2842 11.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2797 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6436 -38.3559 -38.3558 -38.3555 -38.3554 -8.1026 -8.1021 0.0810 0.1377 1.2500 1.3462 1.6170 1.6564 7.1731 7.1775 8.5178 8.5634 10.7443 10.7516 12.4366 12.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2806 PWs) bands (ev): -71.7012 -71.7012 -38.6438 -38.6436 -38.3560 -38.3559 -38.3555 -38.3554 -8.0748 -8.0744 -0.0323 0.0063 1.2645 1.3258 1.7651 1.7733 6.5732 6.5787 8.0849 8.1187 12.4984 12.5149 12.9865 12.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2803 PWs) bands (ev): -71.7012 -71.7012 -38.6437 -38.6436 -38.3560 -38.3557 -38.3555 -38.3554 -8.1187 -8.1181 0.0573 0.1326 0.9973 1.0974 1.9923 1.9986 7.3023 7.3117 9.1997 9.2665 10.8377 10.8455 11.4370 11.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2791 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1621 -8.1616 0.0471 0.1051 1.2308 1.3183 1.9972 2.0279 8.0884 8.1264 8.6466 8.6946 10.1643 10.2074 11.2842 11.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2802 PWs) bands (ev): -71.7012 -71.7012 -38.6437 -38.6435 -38.3559 -38.3557 -38.3554 -38.3553 -8.1815 -8.1810 0.1627 0.2521 0.9746 1.0883 2.2341 2.2393 7.9169 7.9180 9.2813 9.3079 10.3432 10.3764 10.9180 10.9193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2789 PWs) bands (ev): -71.7011 -71.7011 -38.6437 -38.6436 -38.3559 -38.3557 -38.3555 -38.3554 -8.0840 -8.0833 0.2037 0.3526 0.7658 0.9443 1.6538 1.6820 7.7187 7.7378 9.3197 9.3883 10.5147 10.5614 10.9247 10.9581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0746 ev ! total energy = -147.72287431 Ry Harris-Foulkes estimate = -147.72287414 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.51956554 Ry hartree contribution = 60.30551959 Ry xc contribution = -24.08038682 Ry ewald contribution = -63.42844155 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgSe.save init_run : 5.20s CPU 25.98s WALL ( 1 calls) electrons : 23.57s CPU 27.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 5.85s WALL ( 1 calls) potinit : 0.32s CPU 2.75s WALL ( 1 calls) Called by electrons: c_bands : 19.41s CPU 20.10s WALL ( 9 calls) sum_band : 3.22s CPU 3.66s WALL ( 9 calls) v_of_rho : 0.26s CPU 1.44s WALL ( 9 calls) v_h : 0.05s CPU 0.16s WALL ( 9 calls) v_xc : 0.20s CPU 0.93s WALL ( 9 calls) newd : 0.29s CPU 1.08s WALL ( 9 calls) mix_rho : 0.22s CPU 1.55s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.07s WALL ( 836 calls) cegterg : 18.85s CPU 18.87s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.11s WALL ( 396 calls) addusdens : 0.12s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 13.02s CPU 15.74s WALL ( 1426 calls) s_psi : 0.12s CPU 0.28s WALL ( 1426 calls) g_psi : 0.02s CPU 0.03s WALL ( 986 calls) cdiaghg : 3.20s CPU 3.63s WALL ( 1338 calls) cegterg:over : 1.26s CPU 1.03s WALL ( 986 calls) cegterg:upda : 0.06s CPU 0.18s WALL ( 986 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 11.79s CPU 12.72s WALL ( 1426 calls) h_psi:vnl : 1.22s CPU 3.00s WALL ( 1426 calls) add_vuspsi : 0.05s CPU 0.22s WALL ( 1426 calls) General routines calbec : 1.52s CPU 2.78s WALL ( 1822 calls) fft : 0.71s CPU 1.57s WALL ( 273 calls) ffts : 0.06s CPU 0.07s WALL ( 72 calls) fftw : 13.18s CPU 13.67s WALL ( 113980 calls) interpolate : 0.14s CPU 0.38s WALL ( 72 calls) Parallel routines fft_scatter : 9.51s CPU 9.88s WALL ( 114325 calls) PWSCF : 0m32.91s CPU 1m29.12s WALL This run was terminated on: 22:13:51 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=