Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:23:58 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 55 34 10 1855 884 144 Max 56 35 11 1860 895 149 Sum 1789 1101 333 59485 28459 4633 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 465.8598 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.031527 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.031527 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.969436 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1615727), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3231455), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4847182), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1615727), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3231455), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4847182), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1615727), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3231455), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4847182), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1615727), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3231455), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4847182), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1615727), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3231455), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4847182), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1615727), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3231455), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4847182), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1615727), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3231455), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4847182), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1615727), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3231455), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4847182), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1615727), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3231455), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4847182), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1615727), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3231455), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4847182), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 59485 G-vectors FFT dimensions: ( 48, 48, 50) Smooth grid: 28459 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 244, 32) NL pseudopotentials 0.15 Mb ( 122, 82) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1860) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 244, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 23.99906, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.5 secs total energy = -196.27763033 Ry Harris-Foulkes estimate = -196.31270699 Ry estimated scf accuracy < 0.10847123 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 1.2 total cpu time spent up to now is 14.0 secs total energy = -196.27499575 Ry Harris-Foulkes estimate = -196.28366282 Ry estimated scf accuracy < 0.02619124 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.1 total cpu time spent up to now is 17.4 secs total energy = -196.27976694 Ry Harris-Foulkes estimate = -196.27934369 Ry estimated scf accuracy < 0.00242808 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 4.7 total cpu time spent up to now is 20.9 secs total energy = -196.28008007 Ry Harris-Foulkes estimate = -196.28009167 Ry estimated scf accuracy < 0.00026203 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.2 total cpu time spent up to now is 24.2 secs total energy = -196.28013308 Ry Harris-Foulkes estimate = -196.28012652 Ry estimated scf accuracy < 0.00000978 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 3.1 total cpu time spent up to now is 27.4 secs total energy = -196.28013637 Ry Harris-Foulkes estimate = -196.28013589 Ry estimated scf accuracy < 0.00000099 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 2.2 total cpu time spent up to now is 30.4 secs total energy = -196.28013667 Ry Harris-Foulkes estimate = -196.28013673 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -196.28013686 Ry Harris-Foulkes estimate = -196.28013679 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.2 total cpu time spent up to now is 36.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3559 PWs) bands (ev): -71.5474 -71.5474 -38.4993 -38.4993 -38.2262 -38.2262 -38.1885 -38.1885 -11.9968 -11.9968 -10.9473 -10.9473 -0.6512 -0.6512 -0.6025 -0.6025 -0.0705 -0.0705 1.5013 1.5013 1.6193 1.6193 1.6383 1.6383 6.6918 6.6918 8.3846 8.3846 9.6913 9.6913 13.3549 13.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1616 ( 3567 PWs) bands (ev): -71.5474 -71.5474 -38.4993 -38.4993 -38.2263 -38.2263 -38.1886 -38.1886 -11.9323 -11.9323 -10.9979 -10.9979 -0.5880 -0.5880 -0.5405 -0.5405 -0.1461 -0.1461 1.1922 1.1922 1.5050 1.5050 1.5602 1.5602 7.1636 7.1636 8.7923 8.7923 10.0198 10.0198 13.0903 13.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3231 ( 3584 PWs) bands (ev): -71.5474 -71.5474 -38.4994 -38.4994 -38.2264 -38.2264 -38.1886 -38.1886 -11.7698 -11.7698 -11.1329 -11.1329 -0.4434 -0.4434 -0.4024 -0.4024 -0.2059 -0.2059 0.5292 0.5292 1.3353 1.3353 1.3834 1.3834 8.1597 8.1597 9.4409 9.4409 10.9081 10.9081 12.7573 12.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4847 ( 3588 PWs) bands (ev): -71.5474 -71.5474 -38.4995 -38.4995 -38.2265 -38.2265 -38.1886 -38.1886 -11.6485 -11.6485 -11.2408 -11.2408 -0.3520 -0.3520 -0.3265 -0.3265 -0.0660 -0.0660 0.0651 0.0651 1.2441 1.2441 1.2794 1.2794 9.0682 9.0682 9.2049 9.2049 11.7746 11.7746 12.3567 12.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3595 PWs) bands (ev): -71.5474 -71.5474 -38.4996 -38.4993 -38.2265 -38.2262 -38.1889 -38.1889 -11.9140 -11.9139 -10.9986 -10.9981 -0.8291 -0.8200 -0.5517 -0.5501 0.0271 0.0432 1.2274 1.2849 1.4532 1.5008 1.5517 1.5520 7.2795 7.2814 8.6731 8.6760 10.1308 10.1312 12.5742 12.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1616 ( 3576 PWs) bands (ev): -71.5474 -71.5474 -38.4996 -38.4993 -38.2265 -38.2262 -38.1889 -38.1888 -11.8547 -11.8547 -11.0391 -11.0387 -0.8812 -0.8740 -0.4965 -0.4949 0.0249 0.0369 0.8680 0.8851 1.4599 1.4652 1.6087 1.6123 7.6092 7.6104 9.0770 9.0806 10.4157 10.4160 12.2011 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3231 ( 3564 PWs) bands (ev): -71.5473 -71.5473 -38.4997 -38.4994 -38.2266 -38.2263 -38.1888 -38.1888 -11.7067 -11.7067 -11.1501 -11.1496 -0.9722 -0.9686 -0.3741 -0.3717 -0.0753 -0.0717 0.5293 0.5313 1.3407 1.3455 1.5302 1.5344 8.2947 8.2959 9.7123 9.7161 11.1140 11.1151 11.8091 11.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4847 ( 3574 PWs) bands (ev): -71.5473 -71.5473 -38.4997 -38.4995 -38.2267 -38.2264 -38.1888 -38.1888 -11.5975 -11.5974 -11.2410 -11.2405 -0.9980 -0.9964 -0.3100 -0.3022 -0.2417 -0.2264 0.5179 0.5265 1.2710 1.2780 1.4389 1.4474 8.7242 8.7282 9.7573 9.7589 11.6468 11.6506 11.6975 11.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3587 PWs) bands (ev): -71.5473 -71.5473 -38.4998 -38.4995 -38.2266 -38.2264 -38.1894 -38.1894 -11.6944 -11.6942 -11.1548 -11.1541 -1.1618 -1.1562 -0.3812 -0.3800 0.2568 0.2898 0.7403 0.7989 1.2306 1.2593 1.3523 1.3523 8.4057 8.4111 9.4960 9.5006 10.8927 10.8938 12.2315 12.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1616 ( 3563 PWs) bands (ev): -71.5473 -71.5473 -38.4998 -38.4995 -38.2267 -38.2264 -38.1893 -38.1893 -11.6513 -11.6511 -11.1694 -11.1687 -1.2974 -1.2932 -0.3467 -0.3450 0.0300 0.0390 0.6975 0.7131 1.3249 1.3279 1.5046 1.5093 8.3382 8.3408 9.9658 9.9693 11.1063 11.1072 11.6692 11.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3231 ( 3566 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4996 -38.2268 -38.2265 -38.1893 -38.1893 -11.5475 -11.5473 -11.2157 -11.2151 -1.5380 -1.5356 -0.4366 -0.4352 -0.2691 -0.2672 0.8520 0.8522 1.3135 1.3163 1.6907 1.6923 8.1515 8.1525 10.6780 10.6824 11.0023 11.0024 11.3991 11.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4847 ( 3556 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4997 -38.2269 -38.2266 -38.1893 -38.1893 -11.4753 -11.4750 -11.2591 -11.2584 -1.6455 -1.6438 -0.6398 -0.6383 -0.2309 -0.2304 0.9533 0.9549 1.3042 1.3081 1.7225 1.7262 8.0471 8.0494 10.7157 10.7198 10.7615 10.7616 11.6295 11.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3542 PWs) bands (ev): -71.5473 -71.5473 -38.4997 -38.4997 -38.2265 -38.2265 -38.1895 -38.1895 -11.4508 -11.4508 -11.3664 -11.3664 -1.3051 -1.3051 -0.2781 -0.2781 0.3148 0.3148 0.7717 0.7717 0.9886 0.9886 1.2326 1.2326 9.0772 9.0772 10.1929 10.1929 10.6511 10.6511 12.1676 12.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1616 ( 3562 PWs) bands (ev): -71.5473 -71.5473 -38.4998 -38.4998 -38.2266 -38.2266 -38.1896 -38.1896 -11.4327 -11.4327 -11.3509 -11.3509 -1.4668 -1.4668 -0.2608 -0.2608 -0.1053 -0.1053 0.8601 0.8601 1.2415 1.2415 1.3545 1.3545 8.6468 8.6468 10.7906 10.7906 11.0862 11.0863 11.5403 11.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3231 ( 3574 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4999 -38.2268 -38.2268 -38.1896 -38.1896 -11.3957 -11.3957 -11.3196 -11.3196 -1.7605 -1.7605 -0.6149 -0.6149 -0.2144 -0.2144 1.0258 1.0258 1.2962 1.2962 1.7186 1.7186 8.0079 8.0079 10.7387 10.7387 10.8485 10.8485 12.0281 12.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4847 ( 3564 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4999 -38.2268 -38.2268 -38.1896 -38.1896 -11.3770 -11.3770 -11.3037 -11.3037 -1.8962 -1.8962 -0.8119 -0.8119 -0.1941 -0.1941 1.1058 1.1058 1.3213 1.3213 1.8546 1.8546 7.7345 7.7345 10.4327 10.4327 10.5689 10.5689 11.8172 11.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3581 PWs) bands (ev): -71.5474 -71.5474 -38.4997 -38.4993 -38.2266 -38.2262 -38.1891 -38.1891 -11.8369 -11.8369 -11.0381 -11.0375 -1.1069 -1.0979 -0.3981 -0.3954 0.1140 0.1345 0.8952 0.9049 1.3424 1.3958 1.6453 1.6949 7.7744 7.7749 8.9474 8.9494 10.4096 10.4104 12.2158 12.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1616 ( 3572 PWs) bands (ev): -71.5473 -71.5473 -38.4997 -38.4994 -38.2266 -38.2262 -38.1891 -38.1891 -11.7826 -11.7825 -11.0707 -11.0701 -1.0555 -1.0422 -0.5923 -0.5809 0.1931 0.2285 0.6360 0.6782 1.3937 1.4541 1.5784 1.6352 8.0716 8.0742 9.3399 9.3421 10.7046 10.7051 11.7883 11.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3231 ( 3557 PWs) bands (ev): -71.5473 -71.5473 -38.4998 -38.4994 -38.2267 -38.2264 -38.1891 -38.1891 -11.6478 -11.6478 -11.1619 -11.1613 -0.9865 -0.9547 -0.8382 -0.8118 0.1143 0.1766 0.4017 0.4688 1.3954 1.4410 1.4854 1.5328 8.6444 8.6532 9.8081 9.8110 11.4087 11.4174 11.4739 11.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.4847 ( 3572 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4995 -38.2269 -38.2265 -38.1891 -38.1891 -11.5494 -11.5494 -11.2386 -11.2379 -0.9884 -0.9526 -0.9098 -0.8844 0.0352 0.1038 0.3514 0.4216 1.4062 1.4274 1.4375 1.4686 8.9959 9.0156 9.6396 9.6529 11.5439 11.5448 12.1275 12.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3571 PWs) bands (ev): -71.5473 -71.5473 -38.4999 -38.4996 -38.2267 -38.2263 -38.1896 -38.1896 -11.6352 -11.6350 -11.1647 -11.1640 -1.4989 -1.4927 -0.1909 -0.1800 0.1997 0.2345 0.5444 0.5758 1.1334 1.1817 1.6043 1.6448 8.7502 8.7548 9.5624 9.5648 10.6196 10.6224 12.1558 12.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1616 ( 3570 PWs) bands (ev): -71.5473 -71.5473 -38.5000 -38.4996 -38.2268 -38.2264 -38.1896 -38.1896 -11.5957 -11.5955 -11.1757 -11.1750 -1.4904 -1.4825 -0.4043 -0.3926 0.0543 0.0828 0.6216 0.6576 1.1474 1.1854 1.6376 1.6713 8.8142 8.8196 10.0168 10.0199 10.7966 10.7994 11.3670 11.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3231 ( 3562 PWs) bands (ev): -71.5473 -71.5473 -38.5001 -38.4997 -38.2269 -38.2265 -38.1896 -38.1896 -11.5011 -11.5008 -11.2129 -11.2122 -1.5210 -1.5105 -0.6701 -0.6617 -0.2022 -0.1765 0.6626 0.6956 1.2293 1.2547 1.6416 1.6728 8.7001 8.7088 10.6767 10.6804 10.9608 10.9653 11.4502 11.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.4847 ( 3564 PWs) bands (ev): -71.5473 -71.5473 -38.5001 -38.4997 -38.2270 -38.2266 -38.1896 -38.1896 -11.4356 -11.4354 -11.2494 -11.2487 -1.5635 -1.5525 -0.7743 -0.7687 -0.2772 -0.2475 0.6393 0.6744 1.2816 1.3049 1.6284 1.6610 8.5837 8.5931 10.4394 10.4400 11.3463 11.3483 11.7161 11.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3550 PWs) bands (ev): -71.5473 -71.5473 -38.5000 -38.4997 -38.2267 -38.2265 -38.1898 -38.1898 -11.4132 -11.4128 -11.3488 -11.3488 -1.6653 -1.6609 -0.0887 -0.0723 0.0696 0.0871 0.8067 0.8177 0.8348 0.8787 1.5435 1.5758 9.4725 9.4750 9.9698 9.9713 10.0116 10.0122 12.0979 12.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1616 ( 3562 PWs) bands (ev): -71.5473 -71.5473 -38.5000 -38.4998 -38.2268 -38.2265 -38.1899 -38.1898 -11.3961 -11.3957 -11.3338 -11.3338 -1.6812 -1.6755 -0.2452 -0.2291 -0.1306 -0.1189 0.8280 0.8615 0.8823 0.8928 1.6561 1.6831 9.1155 9.1208 10.3236 10.3238 10.4193 10.4214 11.7957 11.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3231 ( 3558 PWs) bands (ev): -71.5473 -71.5473 -38.5001 -38.4998 -38.2269 -38.2267 -38.1898 -38.1898 -11.3615 -11.3611 -11.3035 -11.3035 -1.7518 -1.7437 -0.5147 -0.5091 -0.4150 -0.3974 0.9233 0.9294 0.9655 0.9905 1.7224 1.7514 8.5632 8.5693 10.6577 10.6625 11.0288 11.0310 11.7840 11.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4847 ( 3564 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.4999 -38.2270 -38.2268 -38.1898 -38.1898 -11.3440 -11.3436 -11.2882 -11.2881 -1.8069 -1.7981 -0.6809 -0.6753 -0.4602 -0.4400 0.9272 0.9424 1.0495 1.0872 1.6995 1.7342 8.3495 8.3557 10.5304 10.5356 11.1178 11.1186 11.6240 11.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3563 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.4998 -38.2269 -38.2265 -38.1901 -38.1901 -11.4877 -11.4876 -11.2117 -11.2112 -1.9910 -1.9871 -0.1739 -0.1612 0.0801 0.0923 0.6484 0.6557 1.0414 1.0808 1.8178 1.8436 8.9162 8.9169 9.4872 9.4889 10.8268 10.8323 11.7382 11.7445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1616 ( 3563 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.4998 -38.2270 -38.2266 -38.1901 -38.1901 -11.4585 -11.4583 -11.2125 -11.2119 -1.9026 -1.8971 -0.2450 -0.2269 -0.1437 -0.1232 0.6400 0.6613 0.9442 0.9773 1.7593 1.7839 9.3328 9.3377 9.9475 9.9496 10.4562 10.4604 11.3915 11.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3231 ( 3559 PWs) bands (ev): -71.5473 -71.5473 -38.5003 -38.4999 -38.2271 -38.2267 -38.1901 -38.1901 -11.3907 -11.3904 -11.2228 -11.2221 -1.6897 -1.6773 -0.7135 -0.6963 -0.1501 -0.1161 0.4237 0.4689 0.9003 0.9247 1.5878 1.6161 9.5252 9.5359 10.7158 10.7269 10.8872 10.8966 11.2789 11.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.4847 ( 3556 PWs) bands (ev): -71.5473 -71.5473 -38.5003 -38.5000 -38.2272 -38.2268 -38.1901 -38.1901 -11.3456 -11.3456 -11.2386 -11.2380 -1.5430 -1.5195 -0.9575 -0.9303 -0.1479 -0.0876 0.2283 0.2987 0.9744 1.0108 1.4364 1.4773 9.4145 9.4235 10.6991 10.7071 11.5251 11.5476 11.6090 11.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3554 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.4999 -38.2269 -38.2266 -38.1904 -38.1904 -11.3352 -11.3349 -11.3130 -11.3130 -2.1990 -2.1965 -0.3561 -0.3494 0.1949 0.2110 0.8563 0.8684 0.8825 0.8894 1.8785 1.8954 9.0145 9.0145 9.1301 9.1316 10.7220 10.7273 11.7852 11.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1616 ( 3548 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.5000 -38.2270 -38.2267 -38.1904 -38.1904 -11.3206 -11.3202 -11.2991 -11.2991 -2.0989 -2.0953 -0.2987 -0.2890 -0.0485 -0.0331 0.6610 0.6872 0.8035 0.8195 1.8053 1.8228 9.3969 9.3985 9.6254 9.6275 10.4112 10.4162 11.9581 11.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3231 ( 3556 PWs) bands (ev): -71.5473 -71.5473 -38.5003 -38.5001 -38.2271 -38.2268 -38.1904 -38.1904 -11.2909 -11.2905 -11.2710 -11.2710 -1.8495 -1.8410 -0.5145 -0.4925 -0.2568 -0.2379 0.4892 0.5294 0.6065 0.6222 1.5358 1.5600 9.6303 9.6333 10.7174 10.7202 10.7678 10.7805 11.8999 11.9118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.4847 ( 3568 PWs) bands (ev): -71.5473 -71.5473 -38.5004 -38.5002 -38.2272 -38.2269 -38.1904 -38.1904 -11.2759 -11.2755 -11.2567 -11.2567 -1.6731 -1.6572 -0.7682 -0.7377 -0.3137 -0.2953 0.4827 0.4999 0.5796 0.6338 1.3046 1.3430 9.5992 9.6017 10.9853 11.0034 11.3839 11.3848 12.1343 12.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3548 PWs) bands (ev): -71.5473 -71.5473 -38.5002 -38.5002 -38.2268 -38.2268 -38.1907 -38.1907 -11.2954 -11.2954 -11.2943 -11.2943 -2.4250 -2.4250 -0.5338 -0.5338 0.3228 0.3228 0.8958 0.8958 0.8990 0.8990 2.0127 2.0127 8.7747 8.7747 8.7773 8.7773 10.4206 10.4206 12.4077 12.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1616 ( 3576 PWs) bands (ev): -71.5473 -71.5473 -38.5003 -38.5003 -38.2270 -38.2270 -38.1907 -38.1907 -11.2821 -11.2821 -11.2810 -11.2810 -2.2964 -2.2964 -0.4127 -0.4127 0.1278 0.1278 0.6911 0.6911 0.6943 0.6943 1.8282 1.8282 9.3373 9.3373 9.3398 9.3398 10.3008 10.3008 12.4537 12.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3231 ( 3564 PWs) bands (ev): -71.5473 -71.5473 -38.5003 -38.5003 -38.2271 -38.2271 -38.1906 -38.1906 -11.2550 -11.2550 -11.2540 -11.2540 -1.9567 -1.9567 -0.3506 -0.3506 -0.0813 -0.0813 0.3255 0.3255 0.3294 0.3294 1.3801 1.3801 10.1961 10.1961 10.5909 10.5909 10.5935 10.5935 12.3153 12.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4847 ( 3552 PWs) bands (ev): -71.5473 -71.5473 -38.5004 -38.5004 -38.2271 -38.2271 -38.1906 -38.1906 -11.2414 -11.2414 -11.2403 -11.2403 -1.6833 -1.6833 -0.6851 -0.6851 0.1392 0.1392 0.1598 0.1598 0.2098 0.2098 1.0493 1.0493 10.1966 10.1966 11.3530 11.3530 11.3551 11.3551 12.0766 12.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7637 ev ! total energy = -196.28013694 Ry Harris-Foulkes estimate = -196.28013687 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.06562789 Ry hartree contribution = 71.06688204 Ry xc contribution = -39.49996840 Ry ewald contribution = -93.78142269 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file MgCl2.save init_run : 1.32s CPU 2.09s WALL ( 1 calls) electrons : 31.19s CPU 31.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.17s WALL ( 1 calls) potinit : 0.05s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 25.97s CPU 26.25s WALL ( 10 calls) sum_band : 4.42s CPU 4.49s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.08s WALL ( 10 calls) newd : 0.75s CPU 0.76s WALL ( 10 calls) mix_rho : 0.04s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 840 calls) cegterg : 24.82s CPU 25.04s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.25s WALL ( 400 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 19.04s CPU 19.82s WALL ( 1678 calls) s_psi : 0.98s CPU 1.03s WALL ( 1678 calls) g_psi : 0.02s CPU 0.03s WALL ( 1238 calls) cdiaghg : 3.53s CPU 3.38s WALL ( 1598 calls) cegterg:over : 0.59s CPU 0.61s WALL ( 1238 calls) cegterg:upda : 0.22s CPU 0.27s WALL ( 1238 calls) cegterg:last : 0.10s CPU 0.13s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 17.80s CPU 18.40s WALL ( 1678 calls) h_psi:vnl : 1.23s CPU 1.39s WALL ( 1678 calls) add_vuspsi : 0.64s CPU 0.68s WALL ( 1678 calls) General routines calbec : 0.77s CPU 0.90s WALL ( 2078 calls) fft : 0.15s CPU 0.22s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 20.58s CPU 21.02s WALL ( 158664 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 15.29s CPU 14.13s WALL ( 159048 calls) PWSCF : 35.00s CPU 39.84s WALL This run was terminated on: 12:24:38 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=