Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:34 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 29 18 5 1371 650 105 Max 30 19 6 1382 673 110 Sum 1069 661 199 49605 23729 3839 bravais-lattice index = 14 lattice parameter (alat) = 6.3816 a.u. unit-cell volume = 387.6933 (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)= 6.381605 celldm(2)= 1.000000 celldm(3)= 1.722535 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 1.722535 ) 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 0.580540 ) 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 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) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 0.1451349), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2902699), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1451349), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2902699), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1451349), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2902699), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1451349), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2902699), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1451349), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2902699), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1451349), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2902699), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1451349), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2902699), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1451349), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2902699), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1451349), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2902699), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1451349), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2902699), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1451349), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1451349), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1451349), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1451349), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1451349), 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: 49605 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 23729 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 198, 32) NL pseudopotentials 0.17 Mb ( 99, 110) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1373) G-vector shells 0.01 Mb ( 686) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 198, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.11 Mb ( 110, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 23.99447, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 4.8 secs total energy = -161.23459552 Ry Harris-Foulkes estimate = -161.92864966 Ry estimated scf accuracy < 0.99239230 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 2.6 total cpu time spent up to now is 6.6 secs total energy = -161.51752249 Ry Harris-Foulkes estimate = -161.83199309 Ry estimated scf accuracy < 0.63862352 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.1 secs total energy = -161.63519444 Ry Harris-Foulkes estimate = -161.63638399 Ry estimated scf accuracy < 0.00384151 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.9 total cpu time spent up to now is 10.6 secs total energy = -161.63673427 Ry Harris-Foulkes estimate = -161.63952208 Ry estimated scf accuracy < 0.00797497 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 2.2 total cpu time spent up to now is 12.2 secs total energy = -161.63736729 Ry Harris-Foulkes estimate = -161.63761200 Ry estimated scf accuracy < 0.00054880 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.5 total cpu time spent up to now is 14.0 secs total energy = -161.63747494 Ry Harris-Foulkes estimate = -161.63747438 Ry estimated scf accuracy < 0.00000112 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 4.3 total cpu time spent up to now is 16.0 secs total energy = -161.63747593 Ry Harris-Foulkes estimate = -161.63747598 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 17.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2985 PWs) bands (ev): -66.6926 -66.6926 -33.6314 -33.6314 -33.3458 -33.3458 -33.3404 -33.3404 -5.0184 -5.0184 -2.2656 -2.2656 1.9388 1.9388 7.3966 7.3966 7.4083 7.4083 7.8748 7.8748 8.3890 8.3890 8.3952 8.3952 11.7398 11.7398 13.0501 13.0501 15.0261 15.0308 15.2454 15.2455 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 0.1451 ( 2985 PWs) bands (ev): -66.6926 -66.6926 -33.6314 -33.6314 -33.3458 -33.3458 -33.3404 -33.3404 -4.9025 -4.9025 -2.6412 -2.6412 2.7551 2.7551 6.7051 6.7051 7.4622 7.4622 7.4740 7.4740 8.3039 8.3039 8.3100 8.3100 12.3615 12.3615 13.3935 13.3935 14.9353 14.9469 15.1016 15.1020 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 0.0000-0.2903 ( 2954 PWs) bands (ev): -66.6926 -66.6926 -33.6313 -33.6313 -33.3457 -33.3457 -33.3404 -33.3404 -4.7572 -4.7572 -2.9993 -2.9993 4.2627 4.2627 4.9666 4.9666 7.5440 7.5440 7.5561 7.5561 8.2024 8.2024 8.2082 8.2082 12.7762 12.7762 13.7352 13.7352 14.9002 14.9073 14.9173 15.3868 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 ( 2965 PWs) bands (ev): -66.6924 -66.6924 -33.6320 -33.6320 -33.3460 -33.3460 -33.3416 -33.3416 -4.8018 -4.8018 -2.1141 -2.1141 2.1678 2.1678 6.1286 6.1286 7.0693 7.0693 7.4344 7.4344 8.1657 8.1657 8.3125 8.3125 12.3675 12.3675 13.2639 13.2639 14.2639 14.2639 15.5333 15.5334 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 0.1451 ( 2979 PWs) bands (ev): -66.6924 -66.6924 -33.6321 -33.6321 -33.3461 -33.3461 -33.3416 -33.3416 -4.6882 -4.6882 -2.4706 -2.4706 2.9379 2.9379 5.9529 5.9529 7.1328 7.1328 7.2371 7.2371 7.4911 7.4911 8.2144 8.2144 12.8304 12.8304 13.7128 13.7128 14.2263 14.2263 15.1276 15.1276 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 0.1443-0.2903 ( 2956 PWs) bands (ev): -66.6924 -66.6924 -33.6320 -33.6320 -33.3460 -33.3460 -33.3416 -33.3416 -4.5459 -4.5459 -2.8152 -2.8152 4.4142 4.4142 4.8089 4.8089 6.8704 6.8704 7.2265 7.2265 7.3336 7.3336 8.0801 8.0801 13.1927 13.1927 13.7428 13.7428 14.4099 14.4099 14.7329 14.7329 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 ( 2956 PWs) bands (ev): -66.6921 -66.6921 -33.6337 -33.6337 -33.3473 -33.3473 -33.3438 -33.3438 -4.1748 -4.1748 -1.7269 -1.7269 2.8342 2.8342 4.1978 4.1978 5.7939 5.7939 6.4747 6.4747 7.9060 7.9060 8.0259 8.0259 11.8132 11.8132 13.1379 13.1379 14.0706 14.0706 15.2579 15.2580 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 0.1451 ( 2962 PWs) bands (ev): -66.6921 -66.6921 -33.6337 -33.6337 -33.3473 -33.3473 -33.3438 -33.3438 -4.0696 -4.0696 -2.0157 -2.0157 3.2747 3.2747 4.3938 4.3938 5.6922 5.6922 6.5458 6.5458 7.3640 7.3640 7.8928 7.8928 12.2269 12.2269 12.5301 12.5301 14.0849 14.0849 15.0288 15.0288 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 0.2887-0.2903 ( 2970 PWs) bands (ev): -66.6921 -66.6921 -33.6337 -33.6337 -33.3473 -33.3473 -33.3438 -33.3438 -3.9365 -3.9365 -2.3138 -2.3138 3.7740 3.7740 4.6092 4.6092 5.7478 5.7478 6.5908 6.5908 6.6439 6.6439 7.7295 7.7295 11.8531 11.8531 12.9133 12.9133 14.0275 14.0275 15.0591 15.0591 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 ( 2978 PWs) bands (ev): -66.6919 -66.6919 -33.6355 -33.6355 -33.3498 -33.3498 -33.3448 -33.3448 -3.2399 -3.2399 -1.4153 -1.4153 2.6707 2.6707 3.8179 3.8179 4.3126 4.3126 6.0214 6.0214 7.0268 7.0268 7.7250 7.7250 10.6460 10.6460 13.2350 13.2350 13.2915 13.2915 14.7855 14.7855 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 0.1451 ( 2965 PWs) bands (ev): -66.6918 -66.6918 -33.6354 -33.6354 -33.3498 -33.3498 -33.3448 -33.3448 -3.1544 -3.1544 -1.5567 -1.5567 2.4063 2.4063 3.7789 3.7789 4.9235 4.9235 6.0977 6.0977 7.0790 7.0790 7.5703 7.5703 10.7731 10.7731 12.2546 12.2546 13.4956 13.4956 14.5599 14.5599 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 0.4330-0.2903 ( 2972 PWs) bands (ev): -66.6918 -66.6918 -33.6355 -33.6355 -33.3498 -33.3498 -33.3448 -33.3448 -3.0415 -3.0415 -1.7419 -1.7419 2.3771 2.3771 3.4869 3.4869 5.9497 5.9497 6.1956 6.1956 6.7241 6.7241 7.3953 7.3953 10.6566 10.6566 12.2068 12.2068 13.1656 13.1656 13.8979 13.8979 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 ( 2970 PWs) bands (ev): -66.6917 -66.6917 -33.6362 -33.6362 -33.3511 -33.3511 -33.3450 -33.3450 -2.5223 -2.5223 -1.5689 -1.5689 2.2221 2.2221 3.4899 3.4899 4.7345 4.7345 5.8581 5.8581 6.1641 6.1641 7.6047 7.6047 10.2545 10.2545 13.0669 13.0669 13.1477 13.1477 14.5813 14.5813 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 0.1451 ( 2962 PWs) bands (ev): -66.6917 -66.6917 -33.6362 -33.6362 -33.3510 -33.3510 -33.3450 -33.3450 -2.4608 -2.4608 -1.5906 -1.5906 2.0118 2.0118 3.0333 3.0333 5.3984 5.3984 5.9374 5.9374 6.7227 6.7227 7.4412 7.4412 10.0504 10.0504 12.3406 12.3406 13.7046 13.7046 13.9975 13.9975 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 = 0.0000-0.5774-0.2903 ( 2960 PWs) bands (ev): -66.6917 -66.6917 -33.6362 -33.6362 -33.3510 -33.3510 -33.3450 -33.3450 -2.3900 -2.3900 -1.6236 -1.6236 1.8890 1.8890 2.6423 2.6423 6.0335 6.0335 6.4427 6.4427 6.7133 6.7133 7.2656 7.2656 10.0879 10.0879 12.1867 12.1867 12.8342 12.8342 13.1456 13.1456 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 ( 2966 PWs) bands (ev): -66.6922 -66.6922 -33.6332 -33.6332 -33.3467 -33.3467 -33.3434 -33.3434 -4.3793 -4.3793 -1.8418 -1.8418 2.6162 2.6162 4.9547 4.9547 5.7441 5.7441 6.9577 6.9577 7.8175 7.8175 8.0766 8.0766 12.9663 12.9663 13.3411 13.3411 13.5373 13.5373 14.7620 14.7620 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 0.1451 ( 2959 PWs) bands (ev): -66.6922 -66.6922 -33.6332 -33.6332 -33.3467 -33.3467 -33.3433 -33.3433 -4.2703 -4.2703 -2.1581 -2.1581 3.2441 3.2441 5.0016 5.0016 5.7359 5.7359 6.7589 6.7589 7.6288 7.6288 7.6762 7.6762 12.6085 12.6085 13.4112 13.4112 14.1490 14.1490 14.8887 14.8887 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 0.2165-0.2903 ( 2946 PWs) bands (ev): -66.6922 -66.6922 -33.6332 -33.6332 -33.3467 -33.3467 -33.3433 -33.3433 -4.1348 -4.1348 -2.4706 -2.4706 4.2452 4.2452 4.6273 4.6273 5.8938 5.8938 6.7106 6.7106 6.8782 6.8782 7.5058 7.5058 12.6843 12.6843 13.3923 13.3923 14.6287 14.6287 14.9830 14.9830 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 ( 2972 PWs) bands (ev): -66.6919 -66.6919 -33.6349 -33.6349 -33.3486 -33.3486 -33.3450 -33.3450 -3.5885 -3.5885 -1.4629 -1.4629 3.4336 3.4336 3.4727 3.4727 4.5621 4.5621 5.8792 5.8792 7.2421 7.2421 7.5269 7.5269 11.8704 11.8704 13.4460 13.4460 13.8419 13.8419 14.0644 14.0644 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 0.1451 ( 2968 PWs) bands (ev): -66.6919 -66.6919 -33.6349 -33.6349 -33.3486 -33.3486 -33.3450 -33.3450 -3.4925 -3.4925 -1.6751 -1.6751 3.0452 3.0452 4.1132 4.1132 4.8880 4.8880 5.6932 5.6932 7.0456 7.0456 7.5143 7.5143 11.9399 11.9399 12.6777 12.6777 13.6607 13.6607 14.7644 14.7644 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 0.3608-0.2903 ( 2952 PWs) bands (ev): -66.6919 -66.6919 -33.6349 -33.6349 -33.3486 -33.3486 -33.3450 -33.3450 -3.3712 -3.3712 -1.9109 -1.9109 3.0695 3.0695 4.0758 4.0758 5.3892 5.3892 6.0611 6.0611 6.7825 6.7825 7.0167 7.0167 11.7189 11.7189 12.5464 12.5464 14.3176 14.3176 14.8537 14.8537 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 ( 2969 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3505 -33.3505 -33.3456 -33.3456 -2.6389 -2.6389 -1.4367 -1.4367 2.4694 2.4694 3.7383 3.7383 4.5708 4.5708 5.1035 5.1035 6.5130 6.5130 6.9276 6.9276 11.0694 11.0694 12.8265 12.8265 13.9991 13.9991 14.5906 14.5906 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 0.1451 ( 2970 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3505 -33.3505 -33.3456 -33.3456 -2.5716 -2.5716 -1.4859 -1.4859 2.2402 2.2402 3.3427 3.3427 4.9594 4.9594 5.4747 5.4747 6.6919 6.6919 7.0271 7.0271 10.9280 10.9280 13.0454 13.0454 13.3480 13.3480 14.1171 14.1172 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 0.5052-0.2903 ( 2966 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3505 -33.3505 -33.3456 -33.3456 -2.4829 -2.4829 -1.5698 -1.5698 2.1518 2.1518 2.9923 2.9923 5.0270 5.0270 6.1571 6.1571 6.7407 6.7407 7.1471 7.1471 10.7673 10.7673 12.2823 12.2823 13.8054 13.8054 13.9169 13.9169 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 ( 2970 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3497 -33.3497 -33.3464 -33.3464 -2.7321 -2.7321 -1.3324 -1.3324 3.2630 3.2630 3.2775 3.2775 4.3596 4.3596 4.9694 4.9694 6.1026 6.1026 6.8296 6.8296 11.2562 11.2562 13.7031 13.7031 14.1860 14.1860 14.9441 14.9441 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 0.1451 ( 2971 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3497 -33.3497 -33.3464 -33.3464 -2.6540 -2.6540 -1.4243 -1.4243 2.8792 2.8792 3.2671 3.2671 4.4792 4.4792 5.4507 5.4507 5.8313 5.8313 7.2717 7.2717 11.7264 11.7264 12.4094 12.4094 14.0760 14.0760 14.8050 14.8050 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 0.4330-0.2903 ( 2978 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3497 -33.3497 -33.3464 -33.3464 -2.5604 -2.5604 -1.5343 -1.5343 2.6929 2.6929 3.2213 3.2213 4.3582 4.3582 5.4932 5.4932 6.5344 6.5344 7.2939 7.2939 11.9063 11.9063 11.9112 11.9112 13.6751 13.6751 15.1015 15.1015 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 ( 2962 PWs) bands (ev): -66.6916 -66.6916 -33.6366 -33.6366 -33.3501 -33.3501 -33.3470 -33.3470 -2.0517 -2.0517 -1.5596 -1.5596 2.6981 2.6981 3.8265 3.8265 3.8400 3.8400 5.3108 5.3108 5.6961 5.6961 6.1004 6.1004 10.7138 10.7138 13.8630 13.8630 15.0511 15.0511 15.1365 15.1365 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 0.1451 ( 2971 PWs) bands (ev): -66.6916 -66.6916 -33.6366 -33.6366 -33.3501 -33.3501 -33.3470 -33.3470 -2.0053 -2.0053 -1.5592 -1.5592 2.6407 2.6407 3.4005 3.4005 3.6204 3.6204 5.3217 5.3217 6.1355 6.1355 6.7675 6.7675 11.2797 11.2797 12.9325 12.9325 13.5283 13.5283 14.7690 14.7690 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 0.5774-0.2903 ( 2988 PWs) bands (ev): -66.6916 -66.6916 -33.6367 -33.6367 -33.3502 -33.3502 -33.3471 -33.3471 -1.9530 -1.9530 -1.5640 -1.5640 2.5549 2.5549 3.0639 3.0639 3.6161 3.6161 4.9895 4.9895 6.9929 6.9929 7.2764 7.2764 11.5188 11.5188 12.3052 12.3052 12.7897 12.7897 14.9945 14.9946 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 0.1443-0.1451 ( 2979 PWs) bands (ev): -66.6924 -66.6924 -33.6321 -33.6321 -33.3461 -33.3461 -33.3416 -33.3416 -4.6879 -4.6879 -2.4716 -2.4716 2.9406 2.9406 6.0139 6.0139 6.9147 6.9147 7.1468 7.1468 7.7854 7.7854 8.1935 8.1935 12.8278 12.8278 13.3338 13.3338 14.4119 14.4119 15.2086 15.2086 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 0.2887-0.1451 ( 2962 PWs) bands (ev): -66.6921 -66.6921 -33.6337 -33.6337 -33.3473 -33.3473 -33.3438 -33.3438 -4.0672 -4.0672 -2.0239 -2.0239 3.3060 3.3060 4.4979 4.4979 5.4154 5.4154 6.5562 6.5562 7.6165 7.6165 7.8764 7.8764 11.4257 11.4257 13.3399 13.3399 13.9997 13.9997 15.3493 15.3493 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 0.4330-0.1451 ( 2965 PWs) bands (ev): -66.6918 -66.6918 -33.6354 -33.6354 -33.3498 -33.3498 -33.3448 -33.3448 -3.1460 -3.1460 -1.5808 -1.5808 2.4775 2.4775 3.8327 3.8327 4.7087 4.7087 6.1025 6.1025 7.3099 7.3099 7.5626 7.5626 10.2679 10.2679 12.6801 12.6801 13.6770 13.6770 14.6032 14.6032 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 0.3608-0.1451 ( 2968 PWs) bands (ev): -66.6919 -66.6919 -33.6349 -33.6349 -33.3486 -33.3486 -33.3450 -33.3450 -3.4894 -3.4894 -1.6852 -1.6852 3.0911 3.0911 4.3323 4.3323 4.4833 4.4833 5.8492 5.8492 6.9858 6.9858 7.6161 7.6161 11.4108 11.4108 13.2039 13.2039 13.9576 13.9576 14.7804 14.7804 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 0.5052-0.1451 ( 2970 PWs) bands (ev): -66.6917 -66.6917 -33.6361 -33.6361 -33.3505 -33.3505 -33.3456 -33.3456 -2.5631 -2.5631 -1.5045 -1.5045 2.2921 2.2921 3.3263 3.3263 4.8162 4.8162 5.6175 5.6175 6.6028 6.6028 7.1218 7.1218 10.7391 10.7391 13.2186 13.2186 13.5469 13.5469 14.1484 14.1484 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 9.1324 ev ! total energy = -161.63747596 Ry Harris-Foulkes estimate = -161.63747596 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.73008823 Ry hartree contribution = 57.82557725 Ry xc contribution = -32.29806293 Ry ewald contribution = -87.43490205 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgxAlCx2.save init_run : 0.70s CPU 1.05s WALL ( 1 calls) electrons : 13.38s CPU 15.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.63s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 11.08s CPU 12.35s WALL ( 8 calls) sum_band : 1.94s CPU 1.97s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.33s CPU 0.34s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 595 calls) cegterg : 10.46s CPU 10.56s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.62s WALL ( 280 calls) addusdens : 0.18s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 5.92s CPU 6.16s WALL ( 1207 calls) s_psi : 0.32s CPU 0.39s WALL ( 1207 calls) g_psi : 0.01s CPU 0.02s WALL ( 892 calls) cdiaghg : 3.68s CPU 3.55s WALL ( 1172 calls) cegterg:over : 0.27s CPU 0.29s WALL ( 892 calls) cegterg:upda : 0.26s CPU 0.23s WALL ( 892 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 280 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 1172 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 1172 calls) cdiaghg:para : 0.25s CPU 0.22s WALL ( 2344 calls) Called by h_psi: h_psi:vloc : 5.02s CPU 5.18s WALL ( 1207 calls) h_psi:vnl : 0.90s CPU 0.97s WALL ( 1207 calls) add_vuspsi : 0.43s CPU 0.49s WALL ( 1207 calls) General routines calbec : 0.60s CPU 0.61s WALL ( 1487 calls) fft : 0.04s CPU 0.05s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 5.57s CPU 5.69s WALL ( 121576 calls) interpolate : 0.00s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 2.86s CPU 2.92s WALL ( 121907 calls) PWSCF : 16.35s CPU 22.05s WALL This run was terminated on: 16: 5:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=