Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:34 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 43 26 7 2295 1086 167 Max 44 27 8 2302 1117 176 Sum 1555 955 271 82765 39585 6087 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 646.0960 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.653390 celldm(2)= 1.000000 celldm(3)= 1.664198 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.664198 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.600890 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1502226), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3004451), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1502226), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3004451), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1502226), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3004451), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1502226), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3004451), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1502226), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3004451), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1502226), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3004451), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1502226), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3004451), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1502226), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3004451), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1502226), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3004451), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1502226), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3004451), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1502226), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1502226), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1502226), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1502226), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1502226), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 82765 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 39585 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 300, 32) NL pseudopotentials 0.34 Mb ( 150, 150) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2297) G-vector shells 0.01 Mb ( 1071) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 300, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.15 Mb ( 150, 2, 32) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 23.99345, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.7 total cpu time spent up to now is 8.3 secs total energy = -159.57769142 Ry Harris-Foulkes estimate = -159.69062447 Ry estimated scf accuracy < 0.19884450 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.1 secs total energy = -159.58155940 Ry Harris-Foulkes estimate = -159.67628181 Ry estimated scf accuracy < 0.18372909 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.6 secs total energy = -159.62698831 Ry Harris-Foulkes estimate = -159.65015616 Ry estimated scf accuracy < 0.06168752 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.9 secs total energy = -159.63768309 Ry Harris-Foulkes estimate = -159.63772486 Ry estimated scf accuracy < 0.00045146 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 6.1 total cpu time spent up to now is 19.8 secs total energy = -159.63800693 Ry Harris-Foulkes estimate = -159.63803879 Ry estimated scf accuracy < 0.00008309 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -159.63802110 Ry Harris-Foulkes estimate = -159.63802112 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.9 total cpu time spent up to now is 25.0 secs total energy = -159.63802139 Ry Harris-Foulkes estimate = -159.63802140 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.3 total cpu time spent up to now is 27.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4975 PWs) bands (ev): -69.8007 -69.8007 -36.7412 -36.7412 -36.4552 -36.4552 -36.4505 -36.4505 -4.3332 -4.3332 -2.0954 -2.0954 0.4889 0.4889 5.4969 5.4969 5.5214 5.5214 6.7875 6.7875 6.9377 6.9377 6.9630 6.9630 7.8775 7.8775 9.0323 9.0323 9.0461 9.0461 9.1993 9.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0935 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1502 ( 4963 PWs) bands (ev): -69.8007 -69.8007 -36.7412 -36.7412 -36.4552 -36.4552 -36.4505 -36.4505 -4.1931 -4.1931 -2.5824 -2.5824 1.3569 1.3569 5.3899 5.3899 5.5892 5.5892 5.6140 5.6140 6.7709 6.7709 6.7972 6.7972 7.7507 7.7507 9.0333 9.0333 9.0464 9.0464 9.3873 9.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2590 0.2590 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3004 ( 4940 PWs) bands (ev): -69.8007 -69.8007 -36.7411 -36.7411 -36.4552 -36.4552 -36.4504 -36.4504 -3.9774 -3.9774 -3.0466 -3.0466 2.8129 2.8129 3.6080 3.6080 5.7131 5.7131 5.7383 5.7383 6.5716 6.5716 6.5969 6.5969 7.8883 7.8883 9.0296 9.0296 9.3092 9.3096 9.3200 9.3200 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 0.1443-0.0000 ( 4962 PWs) bands (ev): -69.8007 -69.8007 -36.7413 -36.7413 -36.4552 -36.4552 -36.4506 -36.4506 -4.1655 -4.1655 -1.9479 -1.9479 0.6580 0.6580 4.1584 4.1584 5.1419 5.1419 5.9227 5.9227 6.7684 6.7684 6.8616 6.8616 8.1240 8.1240 9.2130 9.2130 9.3601 9.3601 9.5037 9.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2949 0.2949 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1502 ( 4955 PWs) bands (ev): -69.8007 -69.8007 -36.7412 -36.7412 -36.4552 -36.4552 -36.4506 -36.4506 -4.0265 -4.0265 -2.4260 -2.4260 1.5100 1.5100 4.2499 4.2499 5.2387 5.2387 5.2952 5.2952 5.9420 5.9420 6.5498 6.5498 8.1734 8.1734 9.0419 9.0420 9.4506 9.4506 9.4961 9.4961 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 0.1443-0.3004 ( 4956 PWs) bands (ev): -69.8007 -69.8007 -36.7412 -36.7412 -36.4552 -36.4552 -36.4506 -36.4506 -3.8136 -3.8136 -2.8829 -2.8829 2.9364 2.9364 3.5908 3.5908 4.6412 4.6412 5.3903 5.3903 5.3967 5.3967 6.2469 6.2469 8.2942 8.2942 8.7831 8.7831 9.5653 9.5653 9.8625 9.8626 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 0.2887-0.0000 ( 4962 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.6734 -3.6734 -1.5411 -1.5411 1.1521 1.1521 2.3411 2.3411 4.2396 4.2396 4.5522 4.5522 6.0651 6.0651 6.3134 6.3134 7.3356 7.3356 8.8509 8.8509 9.5315 9.5315 9.6711 9.6711 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 0.2887 0.1502 ( 4945 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.5378 -3.5378 -1.9841 -1.9841 1.8832 1.8832 2.5357 2.5357 3.7336 3.7336 4.6610 4.6610 5.9039 5.9039 6.0205 6.0205 7.4264 7.4264 8.1976 8.1976 8.7768 8.7768 10.0701 10.0701 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 0.2887-0.3004 ( 4944 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.3351 -3.3351 -2.4097 -2.4097 2.4117 2.4117 3.0064 3.0064 3.8923 3.8923 4.4655 4.4655 4.8316 4.8316 5.6760 5.6760 7.5197 7.5197 8.0029 8.0029 9.5943 9.5943 10.0131 10.0131 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 0.4330-0.0000 ( 4952 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4511 -36.4511 -2.9137 -2.9137 -1.1203 -1.1203 0.9622 0.9622 1.9356 1.9356 2.7265 2.7265 4.1354 4.1354 4.7290 4.7290 5.9404 5.9404 6.7476 6.7476 8.6953 8.6953 9.0433 9.0433 9.2777 9.2777 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 0.6587 0.6587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1502 ( 4935 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -2.7861 -2.7861 -1.4247 -1.4247 0.9216 0.9216 2.1006 2.1006 2.8349 2.8349 4.2502 4.2502 5.4228 5.4228 5.6177 5.6177 6.8852 6.8852 7.7881 7.7881 8.0935 8.0935 9.9124 9.9124 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3004 ( 4938 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -2.6091 -2.6091 -1.7354 -1.7354 0.9480 0.9480 1.6988 1.6988 4.2112 4.2112 4.4255 4.4255 4.9567 4.9567 5.2652 5.2652 6.9286 6.9286 7.4664 7.4664 8.1786 8.1786 8.7024 8.7024 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 = 0.0000-0.5774 0.0000 ( 4938 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.2969 -2.2969 -1.2712 -1.2712 0.7683 0.7683 1.7673 1.7673 2.7557 2.7557 3.7742 3.7742 3.9900 3.9900 5.8058 5.8058 6.5403 6.5403 8.6359 8.6359 8.9310 8.9310 9.1296 9.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1502 ( 4948 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.1960 -2.1960 -1.2988 -1.2988 0.4729 0.4729 1.2597 1.2597 3.5142 3.5142 4.1077 4.1077 4.6062 4.6062 5.4713 5.4713 6.7514 6.7514 7.4902 7.4902 8.5081 8.5081 9.6171 9.6171 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 0.5946 0.5946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3004 ( 4952 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.0588 -2.0588 -1.3825 -1.3825 0.3971 0.3971 0.7732 0.7732 4.2827 4.2827 4.7110 4.7110 5.0841 5.0841 5.1242 5.1242 7.0698 7.0698 7.0861 7.0861 7.3951 7.3951 8.1192 8.1192 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 = 0.1250 0.2165-0.0000 ( 4961 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.8351 -3.8351 -1.6686 -1.6686 0.9912 0.9912 2.9552 2.9552 4.1574 4.1574 5.0370 5.0370 6.0635 6.0635 6.4652 6.4652 8.4829 8.4829 8.8407 8.8407 9.3849 9.3849 9.3910 9.3910 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 = 0.1250 0.2165 0.1502 ( 4951 PWs) bands (ev): -69.8007 -69.8007 -36.7413 -36.7413 -36.4553 -36.4553 -36.4507 -36.4507 -3.6990 -3.6990 -2.1227 -2.1227 1.7693 1.7693 3.0942 3.0942 4.1783 4.1783 4.6806 4.6806 5.7044 5.7044 5.9006 5.9006 8.3664 8.3664 8.8633 8.8633 9.1063 9.1063 9.7998 9.7998 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 = 0.1250 0.2165-0.3004 ( 4960 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.4918 -3.4918 -2.5635 -2.5635 2.9336 2.9336 3.1003 3.1003 4.2340 4.2340 4.3952 4.3952 4.7583 4.7583 5.3413 5.3413 8.6548 8.6548 9.0688 9.0688 9.4503 9.4503 9.6951 9.6951 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 = 0.1250 0.3608-0.0000 ( 4937 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -3.2010 -3.2010 -1.2170 -1.2170 1.5198 1.5198 1.6802 1.6802 3.1360 3.1360 3.8007 3.8007 5.3452 5.3452 5.4586 5.4586 7.8492 7.8492 8.4017 8.4017 9.5061 9.5061 10.2417 10.2417 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 = 0.1250 0.3608 0.1502 ( 4948 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -3.0707 -3.0707 -1.5956 -1.5956 1.4942 1.4942 2.5011 2.5011 2.8484 2.8484 3.7929 3.7929 4.9399 4.9399 5.8145 5.8145 7.9595 7.9595 8.2716 8.2716 8.7955 8.7955 9.6605 9.6605 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 = 0.1250 0.3608-0.3004 ( 4942 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -2.8796 -2.8796 -1.9754 -1.9754 1.5880 1.5880 2.4167 2.4167 3.7006 3.7006 4.1584 4.1584 4.5619 4.5619 4.8556 4.8556 7.9901 7.9901 8.6937 8.6937 9.1740 9.1740 9.3987 9.3987 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 = 0.1250 0.5052-0.0000 ( 4937 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.3956 -2.3956 -1.1243 -1.1243 0.8706 0.8706 2.0408 2.0408 2.5855 2.5855 3.1371 3.1371 4.2430 4.2430 5.0189 5.0189 7.4765 7.4765 7.9760 7.9760 9.7322 9.7322 10.0986 10.0986 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 = 0.1250 0.5052 0.1502 ( 4941 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.2812 -2.2812 -1.2429 -1.2429 0.6696 0.6696 1.5565 1.5565 3.0177 3.0177 3.6200 3.6200 4.5656 4.5656 5.0278 5.0278 7.7772 7.7772 8.0470 8.0470 8.7592 8.7592 9.2717 9.2717 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 = 0.1250 0.5052-0.3004 ( 4928 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4553 -36.4553 -36.4512 -36.4512 -2.1314 -2.1314 -1.3956 -1.3956 0.5716 0.5716 1.1557 1.1557 3.4109 3.4109 4.0313 4.0313 4.8068 4.8068 5.3087 5.3087 7.3662 7.3662 7.9325 7.9325 8.3413 8.3413 8.8899 8.8899 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 = 0.2500 0.4330-0.0000 ( 4945 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.4746 -2.4746 -1.0083 -1.0083 1.1735 1.1735 2.0662 2.0662 2.2816 2.2816 2.9823 2.9823 4.2579 4.2579 4.6461 4.6461 6.9070 6.9070 9.9671 9.9671 10.1337 10.1337 10.3298 10.3298 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 = 0.2500 0.4330 0.1502 ( 4945 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.3596 -2.3596 -1.1802 -1.1802 0.9107 0.9107 1.9617 1.9617 2.4762 2.4762 3.4746 3.4746 3.7772 3.7772 5.3229 5.3229 7.7252 7.7252 8.3155 8.3155 10.0105 10.0105 10.1209 10.1209 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 = 0.2500 0.4330-0.3004 ( 4932 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.1932 -2.1932 -1.4183 -1.4183 0.8718 0.8718 1.6473 1.6473 2.7293 2.7293 3.2399 3.2399 4.7266 4.7266 5.3442 5.3442 7.7596 7.7596 8.4555 8.4555 9.3883 9.3883 9.7860 9.7860 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 = 0.2500 0.5774-0.0000 ( 4940 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4513 -36.4513 -1.8381 -1.8381 -1.2895 -1.2895 1.2720 1.2720 1.8667 1.8667 1.9257 1.9257 3.2435 3.2435 3.8994 3.8994 3.9102 3.9102 6.4937 6.4937 9.9456 9.9456 10.7848 10.7848 11.1785 11.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1502 ( 4944 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4513 -36.4513 -1.7517 -1.7517 -1.2691 -1.2691 0.9342 0.9342 1.3946 1.3946 2.0376 2.0376 3.3770 3.3770 4.0919 4.0919 4.7041 4.7041 7.3361 7.3361 8.8985 8.8985 9.4390 9.4390 10.1483 10.1483 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 = 0.2500 0.5774-0.3004 ( 4932 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4513 -36.4513 -1.6387 -1.6387 -1.2704 -1.2704 0.7181 0.7181 1.0044 1.0044 2.3426 2.3426 2.8159 2.8159 5.2057 5.2057 5.4756 5.4756 7.6465 7.6465 7.9063 7.9063 8.9928 8.9928 9.5098 9.5098 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 0.1443-0.1502 ( 4955 PWs) bands (ev): -69.8007 -69.8007 -36.7412 -36.7412 -36.4552 -36.4552 -36.4506 -36.4506 -4.0268 -4.0268 -2.4250 -2.4250 1.5040 1.5040 4.2392 4.2392 5.2536 5.2536 5.4278 5.4278 5.8499 5.8499 6.4932 6.4932 8.0143 8.0143 9.1881 9.1881 9.5570 9.5570 9.7116 9.7116 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 0.2887-0.1502 ( 4945 PWs) bands (ev): -69.8007 -69.8007 -36.7414 -36.7414 -36.4553 -36.4553 -36.4508 -36.4508 -3.5401 -3.5401 -1.9748 -1.9748 1.7600 1.7600 2.6255 2.6255 3.8963 3.8963 4.6702 4.6702 5.7459 5.7459 5.9877 5.9877 7.1648 7.1648 8.2686 8.2686 8.9971 8.9971 10.4679 10.4679 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 0.4330-0.1502 ( 4935 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -2.7946 -2.7946 -1.3856 -1.3856 0.7816 0.7816 2.1426 2.1426 3.0382 3.0382 4.2541 4.2541 5.2080 5.2080 5.6043 5.6043 6.9079 6.9079 7.4113 7.4113 8.6529 8.6529 10.0216 10.0216 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 =-0.1250 0.3608-0.1502 ( 4948 PWs) bands (ev): -69.8007 -69.8007 -36.7415 -36.7415 -36.4553 -36.4553 -36.4510 -36.4510 -3.0738 -3.0738 -1.5818 -1.5818 1.3844 1.3844 2.5269 2.5269 3.0872 3.0872 3.6638 3.6638 4.9308 4.9308 5.7697 5.7697 7.6315 7.6315 8.3865 8.3865 9.1426 9.1426 9.7842 9.7842 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 =-0.1250 0.5052-0.1502 ( 4941 PWs) bands (ev): -69.8007 -69.8007 -36.7416 -36.7416 -36.4554 -36.4554 -36.4512 -36.4512 -2.2908 -2.2908 -1.2060 -1.2060 0.5619 0.5619 1.6294 1.6294 3.1748 3.1748 3.4892 3.4892 4.5813 4.5813 4.9795 4.9795 7.6393 7.6393 8.0298 8.0298 8.9843 8.9843 9.4522 9.4522 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 6.7566 ev ! total energy = -159.63802140 Ry Harris-Foulkes estimate = -159.63802140 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.44742786 Ry hartree contribution = 61.48887336 Ry xc contribution = -35.02756421 Ry ewald contribution = -72.65179790 Ry smearing contrib. (-TS) = -0.00010479 Ry convergence has been achieved in 8 iterations Writing output data file MgxAlSix2.save init_run : 1.08s CPU 1.18s WALL ( 1 calls) electrons : 23.49s CPU 23.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.80s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.59s CPU 18.95s WALL ( 9 calls) sum_band : 4.10s CPU 4.17s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.78s CPU 0.82s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 665 calls) cegterg : 16.82s CPU 17.12s WALL ( 315 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.29s WALL ( 315 calls) addusdens : 0.61s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 11.26s CPU 11.64s WALL ( 1308 calls) s_psi : 0.92s CPU 0.81s WALL ( 1308 calls) g_psi : 0.04s CPU 0.03s WALL ( 958 calls) cdiaghg : 3.73s CPU 3.80s WALL ( 1238 calls) cegterg:over : 0.42s CPU 0.44s WALL ( 958 calls) cegterg:upda : 0.46s CPU 0.44s WALL ( 958 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 321 calls) cdiaghg:chol : 0.22s CPU 0.24s WALL ( 1238 calls) cdiaghg:inve : 0.10s CPU 0.08s WALL ( 1238 calls) cdiaghg:para : 0.22s CPU 0.24s WALL ( 2476 calls) Called by h_psi: h_psi:vloc : 9.60s CPU 9.80s WALL ( 1308 calls) h_psi:vnl : 1.66s CPU 1.81s WALL ( 1308 calls) add_vuspsi : 0.93s CPU 0.94s WALL ( 1308 calls) General routines calbec : 0.97s CPU 1.13s WALL ( 1623 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 10.48s CPU 10.75s WALL ( 132164 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.00s CPU 4.14s WALL ( 132509 calls) PWSCF : 27.66s CPU 29.46s WALL This run was terminated on: 18:29: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=