Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:30 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 file Be.rel-pbe-s-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 79 29 8 5837 1314 200 Max 81 30 9 5842 1332 209 Sum 2869 1069 301 210183 47623 7321 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 484.4432 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 6.897500 celldm(2)= 1.000000 celldm(3)= 1.704658 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 1.704658 ) 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 0.586628 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Be 4.00 9.01220 Be( 1.00) P 5.00 30.97380 P( 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 0.1466570), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2933140), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1466570), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2933140), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1466570), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2933140), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1466570), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2933140), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1466570), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2933140), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1466570), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2933140), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1466570), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2933140), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1466570), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2933140), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1466570), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2933140), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1466570), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2933140), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1466570), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1466570), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1466570), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1466570), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1466570), 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: 210183 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 47623 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 332, 36) NL pseudopotentials 0.28 Mb ( 166, 110) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.04 Mb ( 5838) G-vector shells 0.02 Mb ( 2762) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 332, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.12 Mb ( 110, 2, 36) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 27.99845, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.23E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.0 secs total energy = -213.77207384 Ry Harris-Foulkes estimate = -213.94075031 Ry estimated scf accuracy < 0.25559748 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 3.3 total cpu time spent up to now is 12.4 secs total energy = -213.76868652 Ry Harris-Foulkes estimate = -213.97139930 Ry estimated scf accuracy < 0.45372312 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.4 secs total energy = -213.86989982 Ry Harris-Foulkes estimate = -213.87795795 Ry estimated scf accuracy < 0.02063862 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 2.8 total cpu time spent up to now is 18.9 secs total energy = -213.87435106 Ry Harris-Foulkes estimate = -213.87434669 Ry estimated scf accuracy < 0.00030249 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 5.1 total cpu time spent up to now is 23.2 secs total energy = -213.87452476 Ry Harris-Foulkes estimate = -213.87452383 Ry estimated scf accuracy < 0.00000772 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.1 total cpu time spent up to now is 26.0 secs total energy = -213.87452589 Ry Harris-Foulkes estimate = -213.87452584 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.8 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5901 PWs) bands (ev): -92.9560 -92.9560 -92.9541 -92.9541 -68.9005 -68.9005 -35.8533 -35.8533 -35.5659 -35.5659 -35.5637 -35.5637 -5.2356 -5.2356 -3.2609 -3.2609 0.7277 0.7277 5.8146 5.8146 5.8439 5.8439 6.9840 6.9840 7.5730 7.5730 7.6151 7.6151 10.3041 10.3041 10.6461 10.6461 10.9541 10.9541 10.9565 10.9565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1467 ( 5956 PWs) bands (ev): -92.9560 -92.9560 -92.9541 -92.9541 -68.9005 -68.9005 -35.8534 -35.8534 -35.5660 -35.5660 -35.5638 -35.5638 -5.0956 -5.0956 -3.6262 -3.6262 1.4791 1.4791 5.5974 5.5974 5.8835 5.8835 5.9130 5.9130 7.4415 7.4415 7.4834 7.4834 10.6418 10.6418 10.9759 10.9759 10.9797 10.9797 10.9801 10.9801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2933 ( 5938 PWs) bands (ev): -92.9560 -92.9560 -92.9541 -92.9541 -68.9005 -68.9005 -35.8534 -35.8534 -35.5661 -35.5661 -35.5637 -35.5637 -4.8795 -4.8795 -4.0280 -4.0280 2.7656 2.7656 3.9369 3.9369 5.9640 5.9640 5.9938 5.9938 7.3003 7.3003 7.3408 7.3408 10.8458 10.8458 10.8614 10.8614 11.1453 11.1454 11.1467 11.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5945 PWs) bands (ev): -92.9559 -92.9559 -92.9541 -92.9541 -68.9004 -68.9004 -35.8537 -35.8537 -35.5665 -35.5665 -35.5638 -35.5638 -5.0659 -5.0659 -3.1363 -3.1363 0.9188 0.9188 4.7417 4.7417 5.4524 5.4524 6.5421 6.5421 7.0386 7.0386 7.3629 7.3629 10.4091 10.4091 10.5246 10.5246 10.9591 10.9591 11.5112 11.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1467 ( 5948 PWs) bands (ev): -92.9559 -92.9559 -92.9541 -92.9541 -68.9004 -68.9004 -35.8537 -35.8537 -35.5665 -35.5665 -35.5639 -35.5639 -4.9290 -4.9290 -3.4855 -3.4855 1.6423 1.6423 4.6868 4.6868 5.5236 5.5236 5.8004 5.8004 6.5364 6.5364 7.2065 7.2065 10.4140 10.4140 10.7939 10.7939 11.4537 11.4537 11.4985 11.4985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2933 ( 5934 PWs) bands (ev): -92.9559 -92.9559 -92.9541 -92.9541 -68.9004 -68.9004 -35.8537 -35.8537 -35.5665 -35.5665 -35.5638 -35.5638 -4.7203 -4.7203 -3.8707 -3.8707 2.9176 2.9176 3.7416 3.7416 5.4105 5.4105 5.6164 5.6164 6.1752 6.1752 7.0122 7.0122 10.6372 10.6372 10.7399 10.7399 11.7222 11.7222 11.7626 11.7626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5973 PWs) bands (ev): -92.9557 -92.9557 -92.9543 -92.9543 -68.9004 -68.9004 -35.8544 -35.8544 -35.5677 -35.5677 -35.5640 -35.5640 -4.5770 -4.5770 -2.8229 -2.8229 1.4775 1.4775 3.0470 3.0470 4.7681 4.7681 4.7991 4.7991 6.4431 6.4431 6.8420 6.8420 9.6735 9.6735 10.6983 10.6983 11.0874 11.0874 11.9346 11.9346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1467 ( 5973 PWs) bands (ev): -92.9557 -92.9557 -92.9543 -92.9543 -68.9004 -68.9004 -35.8544 -35.8544 -35.5678 -35.5678 -35.5640 -35.5640 -4.4502 -4.4502 -3.1170 -3.1170 2.0362 2.0362 3.1996 3.1996 4.3248 4.3248 4.8735 4.8735 6.1451 6.1451 6.6453 6.6453 9.6384 9.6384 10.2887 10.2887 11.2088 11.2088 12.2142 12.2142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2933 ( 5948 PWs) bands (ev): -92.9557 -92.9557 -92.9543 -92.9543 -68.9004 -68.9004 -35.8543 -35.8543 -35.5677 -35.5677 -35.5639 -35.5639 -4.2654 -4.2654 -3.4429 -3.4429 2.6992 2.6992 3.2692 3.2692 4.3255 4.3255 4.9712 4.9712 5.2092 5.2092 6.4244 6.4244 9.8134 9.8134 10.1054 10.1054 11.2586 11.2586 12.2116 12.2116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5967 PWs) bands (ev): -92.9555 -92.9555 -92.9546 -92.9546 -68.9003 -68.9003 -35.8550 -35.8550 -35.5689 -35.5689 -35.5641 -35.5641 -3.8605 -3.8605 -2.5725 -2.5725 1.7732 1.7732 2.3616 2.3616 3.2111 3.2111 4.3108 4.3108 5.3101 5.3101 6.4129 6.4129 9.1039 9.1039 10.5307 10.5307 11.0353 11.0353 11.6196 11.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1467 ( 5972 PWs) bands (ev): -92.9555 -92.9555 -92.9546 -92.9546 -68.9003 -68.9003 -35.8550 -35.8550 -35.5690 -35.5690 -35.5641 -35.5641 -3.7555 -3.7555 -2.7482 -2.7482 1.5951 1.5951 2.7246 2.7246 3.1576 3.1576 4.3911 4.3911 5.6546 5.6546 6.1980 6.1980 9.1217 9.1217 10.0065 10.0065 10.4227 10.4227 11.7914 11.7914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2933 ( 5976 PWs) bands (ev): -92.9555 -92.9555 -92.9546 -92.9546 -68.9003 -68.9003 -35.8550 -35.8550 -35.5690 -35.5690 -35.5641 -35.5641 -3.6193 -3.6193 -2.9414 -2.9414 1.5089 1.5089 2.3860 2.3860 4.2057 4.2057 4.4901 4.4901 5.3542 5.3542 5.9722 5.9722 9.2244 9.2244 9.6562 9.6562 10.2198 10.2198 10.8013 10.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5944 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9002 -68.9002 -35.8553 -35.8553 -35.5694 -35.5694 -35.5641 -35.5641 -3.3310 -3.3310 -2.6574 -2.6574 1.4265 1.4265 2.4748 2.4748 3.0725 3.0725 4.1389 4.1389 4.4466 4.4466 6.2562 6.2562 8.9047 8.9047 10.5012 10.5012 10.8197 10.8197 11.4737 11.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1467 ( 5976 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5695 -35.5695 -35.5641 -35.5641 -3.2683 -3.2683 -2.7033 -2.7033 1.2075 1.2075 1.9855 1.9855 3.7611 3.7611 4.2205 4.2205 5.0622 5.0622 6.0339 6.0339 9.0068 9.0068 9.4804 9.4804 10.6902 10.6902 11.4596 11.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2933 ( 5984 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5695 -35.5695 -35.5641 -35.5641 -3.1875 -3.1875 -2.7687 -2.7687 1.1217 1.1217 1.5778 1.5778 4.3180 4.3180 4.6461 4.6461 5.3068 5.3068 5.8101 5.8101 9.1042 9.1042 9.5024 9.5024 9.9415 9.9415 9.9504 9.9504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5966 PWs) bands (ev): -92.9558 -92.9558 -92.9543 -92.9543 -68.9004 -68.9004 -35.8542 -35.8542 -35.5674 -35.5674 -35.5640 -35.5640 -4.7359 -4.7359 -2.9147 -2.9147 1.2944 1.2944 3.6883 3.6883 4.4407 4.4407 5.6677 5.6677 6.6177 6.6177 6.7319 6.7319 10.5163 10.5163 10.8159 10.8159 10.9530 10.9530 11.8103 11.8103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1467 ( 5953 PWs) bands (ev): -92.9558 -92.9558 -92.9543 -92.9543 -68.9004 -68.9004 -35.8541 -35.8541 -35.5674 -35.5674 -35.5640 -35.5640 -4.6066 -4.6066 -3.2263 -3.2263 1.9215 1.9215 3.7250 3.7250 4.4842 4.4842 5.3139 5.3139 6.2288 6.2288 6.3986 6.3986 10.2735 10.2735 10.8369 10.8369 11.2974 11.2974 11.8613 11.8613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2933 ( 5940 PWs) bands (ev): -92.9558 -92.9558 -92.9543 -92.9543 -68.9004 -68.9004 -35.8541 -35.8541 -35.5673 -35.5673 -35.5639 -35.5639 -4.4123 -4.4123 -3.5765 -3.5765 3.1357 3.1357 3.1883 3.1883 4.5587 4.5587 5.2851 5.2851 5.3146 5.3146 6.1569 6.1569 10.6137 10.6137 11.0418 11.0418 11.5027 11.5027 11.6265 11.6265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5967 PWs) bands (ev): -92.9556 -92.9556 -92.9545 -92.9545 -68.9003 -68.9003 -35.8548 -35.8548 -35.5685 -35.5685 -35.5641 -35.5641 -4.1245 -4.1245 -2.6111 -2.6111 2.0039 2.0039 2.4181 2.4181 3.4129 3.4129 4.4169 4.4169 5.8121 5.8121 5.9650 5.9650 9.8841 9.8841 10.4731 10.4731 11.6719 11.6719 11.9330 11.9330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1467 ( 5962 PWs) bands (ev): -92.9556 -92.9556 -92.9545 -92.9545 -68.9003 -68.9003 -35.8548 -35.8548 -35.5685 -35.5685 -35.5641 -35.5641 -4.0109 -4.0109 -2.8372 -2.8372 2.0267 2.0267 2.9969 2.9969 3.2524 3.2524 4.2773 4.2773 5.5359 5.5359 6.0760 6.0760 9.9610 9.9610 10.4896 10.4896 10.8938 10.8938 11.8382 11.8382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2933 ( 5960 PWs) bands (ev): -92.9556 -92.9556 -92.9545 -92.9545 -68.9003 -68.9003 -35.8548 -35.8548 -35.5685 -35.5685 -35.5641 -35.5641 -3.8511 -3.8511 -3.0950 -3.0950 2.0708 2.0708 3.0021 3.0021 3.8098 3.8098 4.3831 4.3831 5.2827 5.2827 5.5667 5.5667 9.8222 9.8222 10.7306 10.7306 11.2278 11.2278 11.5731 11.5731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5957 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5694 -35.5694 -35.5642 -35.5642 -3.4109 -3.4109 -2.5657 -2.5657 1.6048 1.6048 2.7067 2.7067 2.9481 2.9481 3.5965 3.5965 4.7715 4.7715 5.5441 5.5441 9.3870 9.3870 10.1016 10.1016 11.9034 11.9034 12.3238 12.3238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1467 ( 5966 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5694 -35.5694 -35.5642 -35.5642 -3.3314 -3.3314 -2.6525 -2.6525 1.4469 1.4469 2.2299 2.2299 3.3351 3.3351 3.9736 3.9736 5.0850 5.0850 5.4844 5.4844 9.7523 9.7523 9.9876 9.9876 10.9341 10.9341 11.5775 11.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2933 ( 5964 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5694 -35.5694 -35.5642 -35.5642 -3.2360 -3.2360 -2.7495 -2.7495 1.3212 1.3212 1.9137 1.9137 3.5897 3.5897 4.4992 4.4992 5.0899 5.0899 5.6004 5.6004 9.4098 9.4098 10.0582 10.0582 10.6898 10.6898 10.8624 10.8624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5956 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5693 -35.5693 -35.5643 -35.5643 -3.4755 -3.4755 -2.4906 -2.4906 2.1510 2.1510 2.2869 2.2869 2.8636 2.8636 3.6507 3.6507 4.6947 4.6947 5.0930 5.0930 8.8155 8.8155 12.0844 12.0844 12.1892 12.1892 12.8423 12.8424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1467 ( 5952 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5693 -35.5693 -35.5643 -35.5643 -3.3925 -3.3925 -2.5977 -2.5977 1.8641 1.8641 2.2266 2.2266 3.2012 3.2012 3.8106 3.8106 4.3536 4.3536 5.6029 5.6029 9.5475 9.5475 10.3915 10.3915 12.0327 12.0327 12.6694 12.6694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2933 ( 5990 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5693 -35.5693 -35.5643 -35.5643 -3.2782 -3.2782 -2.7369 -2.7369 1.7257 1.7257 2.2209 2.2209 3.0520 3.0520 3.9558 3.9558 4.7424 4.7424 5.7312 5.7312 9.6465 9.6465 10.6731 10.6731 11.4935 11.4935 11.7542 11.7542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5956 PWs) bands (ev): -92.9551 -92.9551 -92.9549 -92.9549 -68.9002 -68.9002 -35.8554 -35.8554 -35.5696 -35.5696 -35.5643 -35.5643 -2.9787 -2.9787 -2.6311 -2.6311 1.6780 1.6780 2.7128 2.7128 2.7937 2.7937 3.6071 3.6071 4.3074 4.3074 4.3557 4.3557 8.3530 8.3530 12.1532 12.1532 13.1874 13.1874 13.2888 13.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1467 ( 5974 PWs) bands (ev): -92.9551 -92.9551 -92.9549 -92.9549 -68.9002 -68.9002 -35.8555 -35.8555 -35.5696 -35.5696 -35.5644 -35.5644 -2.9370 -2.9370 -2.6469 -2.6469 1.6720 1.6720 2.3253 2.3253 2.4487 2.4487 3.8779 3.8779 4.4287 4.4287 5.0554 5.0554 9.1649 9.1649 10.8916 10.8916 11.4985 11.4985 12.6903 12.6903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2933 ( 5984 PWs) bands (ev): -92.9551 -92.9551 -92.9549 -92.9549 -68.9002 -68.9002 -35.8555 -35.8555 -35.5696 -35.5696 -35.5644 -35.5644 -2.8853 -2.8853 -2.6727 -2.6727 1.6371 1.6371 1.9885 1.9885 2.4679 2.4679 3.4855 3.4855 5.2006 5.2006 5.5972 5.5972 9.8756 9.8756 10.1252 10.1252 11.1032 11.1032 11.3906 11.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1467 ( 5948 PWs) bands (ev): -92.9559 -92.9559 -92.9541 -92.9541 -68.9004 -68.9004 -35.8537 -35.8537 -35.5665 -35.5665 -35.5639 -35.5639 -4.9294 -4.9294 -3.4845 -3.4845 1.6377 1.6377 4.6685 4.6685 5.5306 5.5306 5.9393 5.9393 6.4231 6.4231 7.1756 7.1756 10.3917 10.3917 10.9498 10.9498 11.1798 11.1798 11.7082 11.7083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1467 ( 5973 PWs) bands (ev): -92.9557 -92.9557 -92.9543 -92.9543 -68.9004 -68.9004 -35.8544 -35.8544 -35.5678 -35.5678 -35.5640 -35.5640 -4.4534 -4.4534 -3.1093 -3.1093 1.9687 1.9687 3.2191 3.2191 4.4994 4.4994 4.8781 4.8781 6.0153 6.0153 6.6251 6.6251 9.5726 9.5726 10.0836 10.0836 10.9583 10.9583 12.6474 12.6474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1467 ( 5972 PWs) bands (ev): -92.9555 -92.9555 -92.9546 -92.9546 -68.9003 -68.9003 -35.8550 -35.8550 -35.5690 -35.5690 -35.5641 -35.5641 -3.7656 -3.7656 -2.7262 -2.7262 1.4669 1.4669 2.7696 2.7696 3.3245 3.3245 4.3930 4.3930 5.5744 5.5744 6.1894 6.1894 9.1697 9.1697 9.3791 9.3791 10.6671 10.6671 12.3433 12.3433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1467 ( 5962 PWs) bands (ev): -92.9556 -92.9556 -92.9545 -92.9545 -68.9003 -68.9003 -35.8548 -35.8548 -35.5685 -35.5685 -35.5641 -35.5641 -4.0148 -4.0148 -2.8280 -2.8280 1.9232 1.9232 3.0171 3.0171 3.4591 3.4591 4.1570 4.1570 5.6136 5.6136 6.0035 6.0035 9.5776 9.5776 10.3722 10.3722 11.4621 11.4621 12.0132 12.0132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1467 ( 5966 PWs) bands (ev): -92.9553 -92.9553 -92.9547 -92.9547 -68.9003 -68.9003 -35.8553 -35.8553 -35.5694 -35.5694 -35.5642 -35.5642 -3.3410 -3.3410 -2.6356 -2.6356 1.3567 1.3567 2.3121 2.3121 3.4609 3.4609 3.8315 3.8315 5.2230 5.2230 5.3773 5.3773 9.4126 9.4126 10.0302 10.0302 11.4456 11.4456 11.6163 11.6163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9180 ev ! total energy = -213.87452595 Ry Harris-Foulkes estimate = -213.87452594 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.67666694 Ry hartree contribution = 67.22222128 Ry xc contribution = -37.92309692 Ry ewald contribution = -104.49698336 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgxBePx2.save init_run : 1.34s CPU 1.51s WALL ( 1 calls) electrons : 25.11s CPU 26.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.92s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 20.12s CPU 20.56s WALL ( 8 calls) sum_band : 4.08s CPU 4.51s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.10s WALL ( 8 calls) newd : 0.76s CPU 1.22s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 595 calls) cegterg : 19.00s CPU 19.29s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.64s WALL ( 280 calls) addusdens : 0.63s CPU 1.02s WALL ( 8 calls) Called by *egterg: h_psi : 13.16s CPU 13.34s WALL ( 1213 calls) s_psi : 0.54s CPU 0.57s WALL ( 1213 calls) g_psi : 0.03s CPU 0.04s WALL ( 898 calls) cdiaghg : 4.15s CPU 4.18s WALL ( 1143 calls) cegterg:over : 0.47s CPU 0.58s WALL ( 898 calls) cegterg:upda : 0.64s CPU 0.60s WALL ( 898 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 280 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 1143 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1143 calls) cdiaghg:para : 0.24s CPU 0.26s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 11.62s CPU 11.79s WALL ( 1213 calls) h_psi:vnl : 1.50s CPU 1.51s WALL ( 1213 calls) add_vuspsi : 0.70s CPU 0.71s WALL ( 1213 calls) General routines calbec : 1.05s CPU 1.04s WALL ( 1493 calls) fft : 0.18s CPU 0.21s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 11.82s CPU 11.95s WALL ( 135644 calls) interpolate : 0.06s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 5.02s CPU 4.91s WALL ( 135950 calls) PWSCF : 29.28s CPU 32.05s WALL This run was terminated on: 14:22: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=