Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:18: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 28 8 1863 882 140 Max 48 29 9 1867 903 147 Sum 1693 1041 301 67183 32127 5077 bravais-lattice index = 14 lattice parameter (alat) = 7.4346 a.u. unit-cell volume = 524.4446 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.434560 celldm(2)= 1.000000 celldm(3)= 1.276244 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 1.276244 ) 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 0.783549 ) PseudoPot. # 1 for Mg read from file: /users/gautes/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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 Mg 10.00 24.30500 Mg( 1.00) C 4.00 12.01070 C( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6381221 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6381221 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6381221 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6381221 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6381221 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6381221 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6381221 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6381221 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1567098), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3134196), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1567098), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3134196), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1567098), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3134196), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1567098), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3134196), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1567098), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3134196), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1567098), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3134196), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1567098), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3134196), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1567098), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3134196), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1567098), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3134196), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1567098), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3134196), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 67183 G-vectors FFT dimensions: ( 48, 48, 60) Smooth grid: 32127 G-vectors FFT dimensions: ( 40, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 240, 44) NL pseudopotentials 0.15 Mb ( 120, 84) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1867) G-vector shells 0.01 Mb ( 897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 240, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 35.99799, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 14.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.2 secs total energy = -302.49258458 Ry Harris-Foulkes estimate = -303.41556025 Ry estimated scf accuracy < 1.33172627 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.6 secs total energy = -302.86711133 Ry Harris-Foulkes estimate = -303.05647435 Ry estimated scf accuracy < 0.34506273 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -302.94742946 Ry Harris-Foulkes estimate = -302.94771211 Ry estimated scf accuracy < 0.00281530 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 4.3 total cpu time spent up to now is 11.8 secs total energy = -302.94908031 Ry Harris-Foulkes estimate = -302.94911464 Ry estimated scf accuracy < 0.00009860 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.1 total cpu time spent up to now is 13.9 secs total energy = -302.94910452 Ry Harris-Foulkes estimate = -302.94910201 Ry estimated scf accuracy < 0.00000171 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 3.6 total cpu time spent up to now is 16.4 secs total energy = -302.94910532 Ry Harris-Foulkes estimate = -302.94910536 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -302.94910534 Ry Harris-Foulkes estimate = -302.94910535 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.4 total cpu time spent up to now is 21.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -69.8267 -69.8267 -69.8263 -69.8263 -36.7804 -36.7804 -36.7778 -36.7778 -36.5229 -36.5229 -36.5211 -36.5211 -36.4271 -36.4271 -36.4266 -36.4266 -9.2855 -9.2855 -8.4860 -8.4860 0.2602 0.2602 0.6842 0.6842 0.9046 0.9046 0.9077 0.9077 2.4255 2.4255 3.1697 3.1697 3.2459 3.2459 3.2479 3.2479 6.5857 6.5857 9.2434 9.2434 9.6653 9.6653 9.6653 9.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4027 PWs) bands (ev): -69.8266 -69.8266 -69.8264 -69.8264 -36.7803 -36.7803 -36.7781 -36.7781 -36.5228 -36.5228 -36.5213 -36.5213 -36.4271 -36.4271 -36.4267 -36.4267 -9.2086 -9.2086 -8.5603 -8.5603 0.1300 0.1300 0.5070 0.5070 0.9616 0.9616 0.9643 0.9643 2.7221 2.7221 3.1277 3.1277 3.1297 3.1297 3.2812 3.2812 6.7650 6.7650 8.8594 8.8594 9.7148 9.7148 9.7150 9.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 3991 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7796 -36.7796 -36.7787 -36.7787 -36.5223 -36.5223 -36.5217 -36.5217 -36.4270 -36.4270 -36.4268 -36.4268 -9.0068 -9.0068 -8.7582 -8.7582 0.0321 0.0321 0.1903 0.1903 1.0665 1.0665 1.0677 1.0677 2.9289 2.9289 2.9297 2.9297 3.1954 3.1954 3.3886 3.3886 7.2816 7.2816 8.0527 8.0527 9.7909 9.7909 9.7911 9.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4006 PWs) bands (ev): -69.8267 -69.8267 -69.8263 -69.8263 -36.7804 -36.7804 -36.7781 -36.7781 -36.5229 -36.5229 -36.5213 -36.5213 -36.4273 -36.4273 -36.4268 -36.4268 -9.2015 -9.2015 -8.4994 -8.4994 0.2369 0.2369 0.4042 0.4042 0.4293 0.4293 1.2204 1.2204 2.6646 2.6646 2.9621 2.9621 3.1041 3.1041 3.3084 3.3084 7.2679 7.2679 9.5034 9.5034 9.5444 9.5444 9.6829 9.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 3999 PWs) bands (ev): -69.8266 -69.8266 -69.8264 -69.8264 -36.7802 -36.7802 -36.7783 -36.7783 -36.5228 -36.5228 -36.5213 -36.5213 -36.4273 -36.4273 -36.4267 -36.4267 -9.1314 -9.1314 -8.5613 -8.5613 -0.0458 -0.0458 0.0882 0.0882 0.8981 0.8981 1.2589 1.2589 2.8555 2.8555 2.9996 2.9996 3.0913 3.0913 3.1674 3.1674 7.4180 7.4180 9.0013 9.0013 9.6229 9.6229 9.7431 9.7431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 3992 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7796 -36.7796 -36.7788 -36.7788 -36.5226 -36.5226 -36.5215 -36.5215 -36.4274 -36.4274 -36.4266 -36.4266 -8.9494 -8.9494 -8.7304 -8.7304 -0.2691 -0.2691 -0.1784 -0.1784 1.2415 1.2415 1.3357 1.3357 2.8263 2.8263 2.8882 2.8882 3.1814 3.1814 3.2696 3.2696 7.8321 7.8321 8.4021 8.4021 9.5429 9.5429 9.6199 9.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4004 PWs) bands (ev): -69.8266 -69.8266 -69.8264 -69.8264 -36.7801 -36.7801 -36.7787 -36.7787 -36.5226 -36.5226 -36.5217 -36.5217 -36.4275 -36.4275 -36.4271 -36.4271 -8.9869 -8.9869 -8.5695 -8.5695 -0.3158 -0.3158 -0.2936 -0.2936 0.9115 0.9115 1.6355 1.6355 2.3853 2.3853 2.5729 2.5729 3.1700 3.1700 3.3938 3.3938 8.4921 8.4921 9.3548 9.3548 9.6446 9.6446 9.8101 9.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4014 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7800 -36.7800 -36.7788 -36.7788 -36.5229 -36.5229 -36.5215 -36.5215 -36.4278 -36.4278 -36.4269 -36.4269 -8.9378 -8.9378 -8.5981 -8.5981 -0.5368 -0.5368 -0.4809 -0.4809 1.2241 1.2241 1.6911 1.6911 2.5725 2.5725 2.6135 2.6135 3.1357 3.1357 3.2374 3.2374 8.4583 8.4583 8.8106 8.8106 9.5383 9.5383 10.1560 10.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4007 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7797 -36.7797 -36.7792 -36.7792 -36.5231 -36.5231 -36.5213 -36.5213 -36.4280 -36.4280 -36.4266 -36.4266 -8.8168 -8.8168 -8.6858 -8.6858 -0.7863 -0.7863 -0.7414 -0.7414 1.6719 1.6719 1.7971 1.7971 2.6534 2.6534 2.8246 2.8246 2.9557 2.9557 3.0822 3.0822 8.2773 8.2773 8.3320 8.3320 9.7604 9.7604 10.1414 10.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4038 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7795 -36.7795 -36.7795 -36.7795 -36.5223 -36.5223 -36.5223 -36.5223 -36.4275 -36.4275 -36.4275 -36.4275 -8.7412 -8.7412 -8.7412 -8.7412 -0.5626 -0.5626 -0.5626 -0.5626 1.6210 1.6210 1.6210 1.6210 2.1164 2.1164 2.1164 2.1164 3.3622 3.3622 3.3622 3.3622 9.3691 9.3691 9.3691 9.3691 9.4684 9.4684 9.4684 9.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4014 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7796 -36.7796 -36.7794 -36.7794 -36.5229 -36.5229 -36.5216 -36.5216 -36.4280 -36.4280 -36.4270 -36.4270 -8.7276 -8.7276 -8.7276 -8.7276 -0.7502 -0.7502 -0.7501 -0.7501 1.8614 1.8614 1.8624 1.8624 2.1713 2.1713 2.1718 2.1718 3.2573 3.2573 3.2590 3.2590 8.6871 8.6871 8.6897 8.6897 9.9473 9.9473 9.9500 9.9500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4014 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7793 -36.7793 -36.5234 -36.5234 -36.5212 -36.5212 -36.4283 -36.4283 -36.4266 -36.4266 -8.7053 -8.7053 -8.7052 -8.7052 -1.0034 -1.0034 -1.0032 -1.0032 2.1806 2.1806 2.1840 2.1840 2.3683 2.3683 2.3684 2.3684 3.0003 3.0003 3.0034 3.0034 8.1298 8.1298 8.1333 8.1333 10.4025 10.4025 10.4050 10.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4003 PWs) bands (ev): -69.8266 -69.8266 -69.8264 -69.8264 -36.7803 -36.7803 -36.7783 -36.7783 -36.5228 -36.5228 -36.5214 -36.5214 -36.4274 -36.4274 -36.4269 -36.4269 -9.1237 -9.1237 -8.5074 -8.5074 -0.0400 -0.0400 0.3248 0.3248 0.5918 0.5918 1.0027 1.0027 2.7984 2.7984 2.8175 2.8175 2.9198 2.9198 3.4954 3.4954 7.9053 7.9053 9.1067 9.1067 9.7716 9.7716 9.8998 9.8998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4007 PWs) bands (ev): -69.8266 -69.8266 -69.8264 -69.8264 -36.7802 -36.7802 -36.7785 -36.7785 -36.5228 -36.5228 -36.5214 -36.5214 -36.4275 -36.4275 -36.4268 -36.4268 -9.0598 -9.0598 -8.5592 -8.5592 -0.2424 -0.2424 0.2463 0.2463 0.4064 0.4064 1.4836 1.4836 2.6204 2.6204 2.8688 2.8688 3.0806 3.0806 3.4117 3.4117 8.0265 8.0265 9.0746 9.0746 9.3479 9.3479 9.9431 9.9431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4008 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7797 -36.7797 -36.7790 -36.7790 -36.5228 -36.5228 -36.5215 -36.5215 -36.4277 -36.4277 -36.4267 -36.4267 -8.8961 -8.8961 -8.7036 -8.7036 -0.4996 -0.4996 -0.0287 -0.0287 0.5655 0.5655 1.9548 1.9548 2.3150 2.3150 3.0041 3.0041 3.1043 3.1043 3.4192 3.4192 8.3408 8.3408 8.8303 8.8303 8.8629 8.8629 10.0507 10.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4015 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7801 -36.7801 -36.7789 -36.7789 -36.5227 -36.5227 -36.5219 -36.5219 -36.4276 -36.4276 -36.4273 -36.4273 -8.9269 -8.9269 -8.5610 -8.5610 -0.4448 -0.4448 -0.2817 -0.2817 1.0504 1.0504 1.3125 1.3125 2.3689 2.3689 2.3920 2.3920 3.1751 3.1751 3.5544 3.5544 8.8318 8.8318 9.0664 9.0664 9.4817 9.4817 10.2060 10.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4014 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7800 -36.7800 -36.7790 -36.7790 -36.5229 -36.5229 -36.5217 -36.5217 -36.4279 -36.4279 -36.4270 -36.4270 -8.8824 -8.8824 -8.5847 -8.5847 -0.5819 -0.5819 -0.3597 -0.3597 0.7743 0.7743 1.8529 1.8529 2.1609 2.1609 2.5783 2.5783 3.1992 3.1992 3.4413 3.4413 8.7101 8.7101 8.8610 8.8610 9.4619 9.4619 10.4579 10.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4013 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7793 -36.7793 -36.5231 -36.5231 -36.5214 -36.5214 -36.4281 -36.4281 -36.4268 -36.4268 -8.7741 -8.7741 -8.6593 -8.6593 -0.7895 -0.7895 -0.5078 -0.5078 0.7758 0.7758 1.9291 1.9291 2.3765 2.3765 2.7213 2.7213 3.0695 3.0695 3.4031 3.4031 8.3332 8.3332 8.6701 8.6701 9.9061 9.9061 10.5354 10.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4022 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7796 -36.7796 -36.7796 -36.7796 -36.5223 -36.5223 -36.5223 -36.5223 -36.4276 -36.4276 -36.4276 -36.4276 -8.7072 -8.7072 -8.7072 -8.7072 -0.5973 -0.5973 -0.5973 -0.5973 1.7062 1.7062 1.7062 1.7062 1.8575 1.8575 1.8575 1.8575 3.4091 3.4091 3.4091 3.4091 9.0247 9.0247 9.0247 9.0247 9.7513 9.7513 9.7513 9.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4038 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7795 -36.7795 -36.5229 -36.5229 -36.5218 -36.5218 -36.4281 -36.4281 -36.4272 -36.4272 -8.6945 -8.6945 -8.6944 -8.6944 -0.7001 -0.7001 -0.7000 -0.7000 1.4484 1.4484 1.4497 1.4497 2.2858 2.2858 2.2868 2.2868 3.3056 3.3056 3.3058 3.3058 8.6593 8.6593 8.6616 8.6616 10.1992 10.1992 10.2017 10.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4014 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7794 -36.7794 -36.5233 -36.5233 -36.5214 -36.5214 -36.4284 -36.4284 -36.4269 -36.4269 -8.6736 -8.6736 -8.6735 -8.6735 -0.8647 -0.8647 -0.8644 -0.8644 1.3892 1.3892 1.3910 1.3910 2.5911 2.5911 2.5938 2.5938 3.1679 3.1679 3.1691 3.1691 8.3413 8.3413 8.3448 8.3448 10.7070 10.7070 10.7098 10.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4027 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7801 -36.7801 -36.7793 -36.7793 -36.5227 -36.5227 -36.5222 -36.5222 -36.4278 -36.4278 -36.4277 -36.4277 -8.7818 -8.7818 -8.5650 -8.5650 -0.6659 -0.6659 -0.5208 -0.5208 1.2817 1.2817 1.4245 1.4245 2.1608 2.1608 2.2405 2.2405 3.0374 3.0374 3.4643 3.4643 8.2482 8.2482 8.8202 8.8202 10.0738 10.0738 10.4686 10.4686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4017 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7800 -36.7800 -36.7794 -36.7794 -36.5228 -36.5228 -36.5220 -36.5220 -36.4281 -36.4281 -36.4274 -36.4274 -8.7508 -8.7508 -8.5745 -8.5745 -0.6861 -0.6861 -0.4146 -0.4146 0.6075 0.6075 1.9026 1.9026 2.0040 2.0040 2.1778 2.1778 3.2624 3.2624 3.3944 3.3944 8.5628 8.5628 8.6227 8.6227 10.4888 10.4888 10.5681 10.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4009 PWs) bands (ev): -69.8265 -69.8265 -69.8264 -69.8264 -36.7799 -36.7799 -36.7795 -36.7795 -36.5230 -36.5230 -36.5217 -36.5217 -36.4283 -36.4283 -36.4272 -36.4272 -8.6792 -8.6792 -8.6113 -8.6113 -0.7269 -0.7269 -0.1931 -0.1931 0.1672 0.1672 1.4613 1.4613 1.9554 1.9554 2.4504 2.4504 3.2597 3.2597 3.6214 3.6214 8.4596 8.4596 9.0297 9.0297 10.8319 10.8319 11.2147 11.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4036 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7798 -36.7798 -36.5225 -36.5225 -36.5225 -36.5225 -36.4279 -36.4279 -36.4279 -36.4279 -8.6370 -8.6370 -8.6370 -8.6370 -0.7466 -0.7466 -0.7466 -0.7466 1.7500 1.7500 1.7500 1.7500 1.8925 1.8925 1.8925 1.8925 3.1340 3.1340 3.1340 3.1340 8.2507 8.2507 8.2507 8.2507 10.2405 10.2405 10.2405 10.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4018 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7798 -36.7798 -36.7797 -36.7797 -36.5228 -36.5228 -36.5221 -36.5221 -36.4282 -36.4282 -36.4276 -36.4276 -8.6261 -8.6261 -8.6261 -8.6261 -0.6877 -0.6877 -0.6876 -0.6876 1.2242 1.2242 1.2254 1.2254 2.1266 2.1266 2.1286 2.1286 3.2516 3.2516 3.2525 3.2525 8.4577 8.4577 8.4588 8.4588 10.6233 10.6233 10.6240 10.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4018 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7799 -36.7799 -36.7797 -36.7797 -36.5230 -36.5230 -36.5219 -36.5219 -36.4283 -36.4283 -36.4275 -36.4275 -8.6083 -8.6083 -8.6082 -8.6082 -0.5861 -0.5861 -0.5858 -0.5858 0.8539 0.8539 0.8557 0.8557 1.9499 1.9499 1.9523 1.9523 3.5315 3.5315 3.5327 3.5327 8.7831 8.7831 8.7857 8.7857 11.4390 11.4390 11.4410 11.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4056 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7799 -36.7799 -36.7799 -36.7799 -36.5226 -36.5226 -36.5226 -36.5226 -36.4281 -36.4281 -36.4281 -36.4281 -8.6007 -8.6007 -8.6007 -8.6007 -0.8563 -0.8563 -0.8563 -0.8563 1.9028 1.9028 1.9028 1.9028 1.9954 1.9954 1.9954 1.9954 2.8170 2.8170 2.8170 2.8170 7.8969 7.8969 7.8969 7.8969 10.2578 10.2578 10.2578 10.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1567 ( 4004 PWs) bands (ev): -69.8264 -69.8264 -69.8264 -69.8264 -36.7798 -36.7798 -36.7798 -36.7798 -36.5225 -36.5225 -36.5225 -36.5225 -36.4280 -36.4280 -36.4280 -36.4280 -8.5908 -8.5908 -8.5908 -8.5908 -0.7427 -0.7427 -0.7427 -0.7427 1.5928 1.5928 1.5928 1.5928 1.6163 1.6163 1.6163 1.6163 3.2394 3.2394 3.2394 3.2394 8.3190 8.3190 8.3190 8.3190 10.5284 10.5284 10.5284 10.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3134 ( 4028 PWs) bands (ev): -69.8265 -69.8265 -69.8265 -69.8265 -36.7799 -36.7799 -36.7799 -36.7799 -36.5225 -36.5225 -36.5225 -36.5225 -36.4280 -36.4280 -36.4280 -36.4280 -8.5746 -8.5746 -8.5746 -8.5746 -0.5007 -0.5007 -0.5007 -0.5007 1.1279 1.1279 1.1279 1.1279 1.2078 1.2078 1.2078 1.2078 3.6539 3.6539 3.6539 3.6539 9.0358 9.0358 9.0358 9.0358 11.1485 11.1485 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.1149 ev ! total energy = -302.94910535 Ry Harris-Foulkes estimate = -302.94910535 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -211.56953261 Ry hartree contribution = 110.64662079 Ry xc contribution = -53.50169280 Ry ewald contribution = -148.52450073 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgC2.save init_run : 0.80s CPU 1.11s WALL ( 1 calls) electrons : 17.68s CPU 19.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.40s CPU 16.60s WALL ( 8 calls) sum_band : 2.14s CPU 2.18s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.08s CPU 0.08s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 510 calls) cegterg : 15.03s CPU 15.30s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.11s WALL ( 240 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 10.20s CPU 10.44s WALL ( 947 calls) s_psi : 0.26s CPU 0.26s WALL ( 947 calls) g_psi : 0.03s CPU 0.03s WALL ( 677 calls) cdiaghg : 3.76s CPU 3.85s WALL ( 917 calls) cegterg:over : 0.46s CPU 0.43s WALL ( 677 calls) cegterg:upda : 0.35s CPU 0.35s WALL ( 677 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 240 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 917 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 917 calls) cdiaghg:para : 0.24s CPU 0.23s WALL ( 1834 calls) Called by h_psi: h_psi:vloc : 9.46s CPU 9.62s WALL ( 947 calls) h_psi:vnl : 0.74s CPU 0.80s WALL ( 947 calls) add_vuspsi : 0.28s CPU 0.31s WALL ( 947 calls) General routines calbec : 0.59s CPU 0.62s WALL ( 1187 calls) fft : 0.08s CPU 0.07s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 10.47s CPU 10.65s WALL ( 139540 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.84s CPU 4.02s WALL ( 139871 calls) PWSCF : 20.22s CPU 25.17s WALL This run was terminated on: 16:18:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=