Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:48:34 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 38 23 7 1888 893 141 Max 39 24 8 1897 910 145 Sum 1381 847 253 68041 32511 5167 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 531.0696 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.199856 celldm(2)= 1.000000 celldm(3)= 1.643045 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 1.643045 ) 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 0.608626 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 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 0.1521565), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3043131), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1521565), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3043131), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1521565), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3043131), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1521565), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3043131), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1521565), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3043131), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1521565), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3043131), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1521565), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3043131), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1521565), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3043131), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1521565), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3043131), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1521565), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3043131), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1521565), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1521565), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1521565), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1521565), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1521565), 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: 68041 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 32511 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 242, 32) NL pseudopotentials 0.08 Mb ( 121, 42) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 242, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99903, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 14.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.3 total cpu time spent up to now is 6.5 secs total energy = -186.68296754 Ry Harris-Foulkes estimate = -186.71330011 Ry estimated scf accuracy < 0.05632512 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.3 secs total energy = -186.69277278 Ry Harris-Foulkes estimate = -186.70185496 Ry estimated scf accuracy < 0.01630292 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 2.9 total cpu time spent up to now is 10.3 secs total energy = -186.69684526 Ry Harris-Foulkes estimate = -186.69834426 Ry estimated scf accuracy < 0.00319521 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.7 total cpu time spent up to now is 12.3 secs total energy = -186.69762681 Ry Harris-Foulkes estimate = -186.69766018 Ry estimated scf accuracy < 0.00019317 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 14.2 secs total energy = -186.69766133 Ry Harris-Foulkes estimate = -186.69766042 Ry estimated scf accuracy < 0.00000072 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 3.3 total cpu time spent up to now is 16.3 secs total energy = -186.69766189 Ry Harris-Foulkes estimate = -186.69766182 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 2.1 total cpu time spent up to now is 18.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4019 PWs) bands (ev): -71.6213 -71.6213 -38.5619 -38.5619 -38.2746 -38.2746 -38.2723 -38.2723 -11.0234 -11.0234 -10.3826 -10.3826 -0.7420 -0.7420 2.1786 2.1786 2.3769 2.3769 2.5218 2.5218 2.9182 2.9182 2.9528 2.9528 7.0644 7.0644 8.8146 8.8146 11.8157 11.8157 11.8449 11.8449 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 0.1522 ( 4067 PWs) bands (ev): -71.6213 -71.6213 -38.5620 -38.5620 -38.2746 -38.2746 -38.2724 -38.2724 -10.9532 -10.9532 -10.4709 -10.4709 -0.4152 -0.4152 2.0018 2.0018 2.2238 2.2238 2.5674 2.5674 2.6185 2.6185 2.8699 2.8699 7.6950 7.6950 8.8471 8.8471 11.7020 11.7122 11.7263 12.2907 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 0.0000-0.3043 ( 4096 PWs) bands (ev): -71.6213 -71.6213 -38.5620 -38.5620 -38.2747 -38.2747 -38.2724 -38.2724 -10.8401 -10.8401 -10.6020 -10.6020 0.1313 0.1313 1.2626 1.2626 2.2937 2.2937 2.4751 2.4751 2.6369 2.6369 2.7977 2.7977 8.3913 8.3913 8.7866 8.7866 11.6147 11.6147 11.6358 11.6358 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 ( 4051 PWs) bands (ev): -71.6213 -71.6213 -38.5621 -38.5621 -38.2749 -38.2749 -38.2724 -38.2724 -10.9475 -10.9475 -10.3460 -10.3460 -0.6188 -0.6188 1.7540 1.7540 2.0259 2.0259 2.3103 2.3103 2.6372 2.6372 2.8885 2.8885 7.7191 7.7191 9.4181 9.4181 10.9710 10.9710 12.0489 12.0490 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 0.1522 ( 4051 PWs) bands (ev): -71.6213 -71.6213 -38.5621 -38.5621 -38.2749 -38.2749 -38.2724 -38.2724 -10.8806 -10.8806 -10.4287 -10.4287 -0.3297 -0.3297 1.6251 1.6251 1.9435 1.9435 2.3234 2.3234 2.4613 2.4613 2.7504 2.7504 8.2074 8.2074 9.4207 9.4207 11.0760 11.0760 11.8403 11.8620 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 0.1443-0.3043 ( 4058 PWs) bands (ev): -71.6213 -71.6213 -38.5621 -38.5621 -38.2749 -38.2749 -38.2724 -38.2724 -10.7729 -10.7729 -10.5519 -10.5519 0.1163 0.1163 1.1745 1.1745 2.0294 2.0294 2.1972 2.1972 2.4424 2.4424 2.6175 2.6175 8.7057 8.7057 9.4059 9.4059 11.1959 11.1959 11.7145 11.7146 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 ( 4075 PWs) bands (ev): -71.6213 -71.6213 -38.5626 -38.5626 -38.2757 -38.2757 -38.2725 -38.2725 -10.7480 -10.7480 -10.2624 -10.2624 -0.3152 -0.3152 0.7341 0.7341 1.2645 1.2645 1.9184 1.9184 2.4096 2.4096 2.7109 2.7109 8.6497 8.6497 9.5573 9.5573 10.6664 10.6664 11.6335 11.6335 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 0.1522 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5625 -38.5625 -38.2757 -38.2757 -38.2725 -38.2725 -10.6908 -10.6908 -10.3294 -10.3294 -0.1526 -0.1526 0.5998 0.5998 1.3532 1.3532 1.9939 1.9939 2.2791 2.2791 2.5991 2.5991 8.8797 8.8797 9.4413 9.4413 10.5620 10.5620 11.4006 11.4006 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 0.2887-0.3043 ( 4068 PWs) bands (ev): -71.6213 -71.6213 -38.5626 -38.5626 -38.2757 -38.2757 -38.2725 -38.2725 -10.6009 -10.6009 -10.4286 -10.4286 -0.0735 -0.0735 0.5832 0.5832 1.7100 1.7100 1.8478 1.8478 2.1405 2.1405 2.3992 2.3992 8.6666 8.6666 9.8179 9.8179 10.7063 10.7063 11.6500 11.6501 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 ( 4067 PWs) bands (ev): -71.6212 -71.6212 -38.5630 -38.5630 -38.2764 -38.2764 -38.2726 -38.2726 -10.5091 -10.5091 -10.1998 -10.1998 -0.3749 -0.3749 0.2027 0.2027 0.8031 0.8031 1.6550 1.6550 2.1115 2.1115 2.4910 2.4910 8.4630 8.4630 9.4229 9.4229 9.9594 9.9594 11.8650 11.8651 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 0.1522 ( 4076 PWs) bands (ev): -71.6212 -71.6212 -38.5630 -38.5630 -38.2765 -38.2765 -38.2726 -38.2726 -10.4682 -10.4682 -10.2436 -10.2436 -0.3314 -0.3314 -0.1077 -0.1077 1.1308 1.1308 1.7479 1.7479 2.1059 2.1059 2.4316 2.4316 8.4551 8.4551 9.0976 9.0976 10.3473 10.3473 11.2219 11.2219 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 0.4330-0.3043 ( 4060 PWs) bands (ev): -71.6212 -71.6212 -38.5629 -38.5629 -38.2764 -38.2764 -38.2725 -38.2725 -10.4079 -10.4079 -10.3061 -10.3061 -0.5041 -0.5041 -0.1115 -0.1115 1.6115 1.6115 1.8466 1.8466 1.9565 1.9565 2.2461 2.2461 8.1965 8.1965 9.3078 9.3078 10.3280 10.3280 11.1020 11.1020 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 = 0.0000-0.5774 0.0000 ( 4072 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2768 -38.2768 -38.2726 -38.2726 -10.3793 -10.3793 -10.1988 -10.1988 -0.6381 -0.6381 0.0693 0.0693 0.9483 0.9483 1.5768 1.5768 1.8455 1.8455 2.4008 2.4008 8.2166 8.2166 9.3981 9.3981 9.6659 9.6659 11.7482 11.7482 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 0.1522 ( 4074 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2768 -38.2768 -38.2726 -38.2726 -10.3548 -10.3548 -10.2226 -10.2226 -0.7067 -0.7067 -0.1545 -0.1545 1.2405 1.2405 1.6661 1.6661 1.9709 1.9709 2.3297 2.3297 7.9932 7.9932 9.1705 9.1705 10.2865 10.2865 11.2732 11.2732 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 = 0.0000-0.5774-0.3043 ( 4060 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2768 -38.2768 -38.2725 -38.2725 -10.3126 -10.3126 -10.2641 -10.2641 -0.7317 -0.7317 -0.3760 -0.3760 1.6048 1.6048 1.8733 1.8733 1.8994 1.8994 2.2090 2.2090 7.9798 7.9798 9.1188 9.1188 10.0869 10.0869 10.8306 10.8306 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 ( 4055 PWs) bands (ev): -71.6213 -71.6213 -38.5624 -38.5624 -38.2754 -38.2754 -38.2725 -38.2725 -10.8096 -10.8096 -10.2856 -10.2856 -0.3999 -0.3999 1.1726 1.1726 1.2879 1.2879 2.1169 2.1169 2.3786 2.3786 2.7245 2.7245 8.5515 8.5515 10.2504 10.2504 10.3044 10.3044 11.6780 11.6781 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 0.1522 ( 4068 PWs) bands (ev): -71.6213 -71.6213 -38.5624 -38.5624 -38.2754 -38.2754 -38.2725 -38.2725 -10.7499 -10.7499 -10.3568 -10.3568 -0.2245 -0.2245 1.0563 1.0563 1.4365 1.4365 2.0111 2.0111 2.3124 2.3124 2.5931 2.5931 8.7054 8.7054 10.2837 10.2837 10.4927 10.4927 11.2634 11.2634 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 0.2165-0.3043 ( 4062 PWs) bands (ev): -71.6213 -71.6213 -38.5624 -38.5624 -38.2754 -38.2754 -38.2725 -38.2725 -10.6531 -10.6531 -10.4649 -10.4649 0.0201 0.0201 0.8374 0.8374 1.7172 1.7172 1.8897 1.8897 2.2357 2.2357 2.3874 2.3874 8.8959 8.8959 10.1920 10.1920 10.8510 10.8510 11.0697 11.0697 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 ( 4069 PWs) bands (ev): -71.6212 -71.6212 -38.5628 -38.5628 -38.2762 -38.2762 -38.2726 -38.2726 -10.5879 -10.5879 -10.2119 -10.2119 -0.1929 -0.1929 0.4064 0.4064 0.8155 0.8155 1.6583 1.6583 2.0930 2.0930 2.4442 2.4442 8.9249 8.9249 9.8814 9.8814 10.5621 10.5621 11.5944 11.5944 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 0.1522 ( 4067 PWs) bands (ev): -71.6212 -71.6212 -38.5628 -38.5628 -38.2762 -38.2762 -38.2726 -38.2726 -10.5416 -10.5416 -10.2632 -10.2632 -0.1621 -0.1621 0.1810 0.1810 1.1705 1.1705 1.5824 1.5824 2.0575 2.0575 2.4434 2.4434 9.0183 9.0183 9.5416 9.5416 10.6160 10.6160 11.5401 11.5401 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 0.3608-0.3043 ( 4042 PWs) bands (ev): -71.6212 -71.6212 -38.5628 -38.5628 -38.2762 -38.2762 -38.2725 -38.2725 -10.4692 -10.4692 -10.3403 -10.3403 -0.2747 -0.2747 0.2123 0.2123 1.3959 1.3959 1.6788 1.6788 2.0466 2.0466 2.2479 2.2479 8.7006 8.7006 9.8532 9.8532 10.7313 10.7313 11.5990 11.5990 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 ( 4076 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2726 -38.2726 -10.3886 -10.3886 -10.1904 -10.1904 -0.4914 -0.4914 0.1840 0.1840 0.9214 0.9214 1.3228 1.3228 1.8447 1.8447 2.1582 2.1582 8.5141 8.5141 9.9467 9.9467 10.0415 10.0415 11.6182 11.6182 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 0.1522 ( 4062 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2726 -38.2726 -10.3608 -10.3608 -10.2181 -10.2181 -0.4987 -0.4987 -0.1010 -0.1010 1.1013 1.1013 1.4284 1.4284 1.8893 1.8893 2.2634 2.2634 8.4863 8.4863 9.5719 9.5719 10.4619 10.4619 11.4383 11.4383 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 0.5052-0.3043 ( 4062 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2726 -38.2726 -10.3193 -10.3193 -10.2592 -10.2592 -0.5761 -0.5761 -0.2260 -0.2260 1.2294 1.2294 1.4587 1.4587 2.0841 2.0841 2.2531 2.2531 8.4155 8.4155 9.4743 9.4743 10.3967 10.3967 11.2605 11.2605 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 ( 4059 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2727 -38.2727 -10.3972 -10.3972 -10.1828 -10.1828 -0.2872 -0.2872 0.3199 0.3199 0.7465 0.7465 1.3304 1.3304 1.5173 1.5173 2.0741 2.0741 8.6752 8.6752 10.6797 10.6797 11.1360 11.1360 11.4190 11.4190 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 0.1522 ( 4060 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2727 -38.2727 -10.3698 -10.3698 -10.2103 -10.2103 -0.3214 -0.3214 0.1070 0.1070 0.8164 0.8164 1.2870 1.2870 1.6756 1.6756 2.2758 2.2758 8.8434 8.8434 10.0891 10.0892 10.8382 10.8382 11.8189 11.8191 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 0.4330-0.3043 ( 4060 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2726 -38.2726 -10.3250 -10.3250 -10.2553 -10.2553 -0.3693 -0.3693 0.0084 0.0084 0.7847 0.7847 1.1676 1.1676 2.1130 2.1130 2.2817 2.2817 8.9197 8.9197 9.8946 9.8946 10.4761 10.4761 12.1164 12.1164 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 ( 4067 PWs) bands (ev): -71.6212 -71.6212 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.2831 -10.2831 -10.2030 -10.2030 -0.3726 -0.3726 0.3539 0.3539 0.7094 0.7094 1.1542 1.1542 1.4731 1.4731 1.7721 1.7721 8.4413 8.4413 10.9309 10.9309 11.0563 11.0563 11.6683 11.6684 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 0.1522 ( 4067 PWs) bands (ev): -71.6212 -71.6212 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.2716 -10.2716 -10.2126 -10.2126 -0.3441 -0.3441 0.1312 0.1312 0.5055 0.5055 1.0609 1.0609 1.8141 1.8141 2.0980 2.0980 8.7361 8.7361 10.3078 10.3078 10.6890 10.6890 11.6345 11.6345 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 0.5774-0.3043 ( 4080 PWs) bands (ev): -71.6212 -71.6212 -38.5633 -38.5633 -38.2769 -38.2769 -38.2727 -38.2727 -10.2526 -10.2526 -10.2297 -10.2297 -0.3172 -0.3172 -0.0558 -0.0558 0.4703 0.4703 0.8648 0.8648 2.1884 2.1884 2.3096 2.3096 9.0385 9.0385 9.8588 9.8588 10.2056 10.2056 12.2471 12.2471 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 0.1443-0.1522 ( 4051 PWs) bands (ev): -71.6213 -71.6213 -38.5621 -38.5621 -38.2749 -38.2749 -38.2724 -38.2724 -10.8809 -10.8809 -10.4283 -10.4283 -0.3393 -0.3393 1.7173 1.7173 1.8873 1.8873 2.2765 2.2765 2.4931 2.4931 2.7368 2.7368 8.1555 8.1555 9.4740 9.4740 11.0830 11.0830 12.0440 12.0440 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 0.2887-0.1522 ( 4059 PWs) bands (ev): -71.6213 -71.6213 -38.5625 -38.5625 -38.2757 -38.2757 -38.2725 -38.2725 -10.6931 -10.6931 -10.3266 -10.3266 -0.2695 -0.2695 0.9207 0.9207 1.1946 1.1946 1.9581 1.9581 2.2940 2.2940 2.5680 2.5680 8.4310 8.4310 9.9420 9.9420 11.0653 11.0653 11.5416 11.5416 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 0.4330-0.1522 ( 4076 PWs) bands (ev): -71.6212 -71.6212 -38.5630 -38.5630 -38.2765 -38.2765 -38.2726 -38.2726 -10.4734 -10.4734 -10.2378 -10.2378 -0.5514 -0.5514 0.1957 0.1957 1.0986 1.0986 1.7215 1.7215 2.1064 2.1064 2.4010 2.4010 8.0760 8.0760 9.5250 9.5250 10.5021 10.5021 11.7285 11.7285 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 0.3608-0.1522 ( 4067 PWs) bands (ev): -71.6212 -71.6212 -38.5628 -38.5628 -38.2762 -38.2762 -38.2726 -38.2726 -10.5440 -10.5440 -10.2605 -10.2605 -0.3206 -0.3206 0.4660 0.4660 1.0187 1.0187 1.6833 1.6833 1.9706 1.9706 2.4517 2.4517 8.6054 8.6054 10.1973 10.1973 10.7907 10.7907 11.3340 11.3340 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 0.5052-0.1522 ( 4062 PWs) bands (ev): -71.6212 -71.6212 -38.5631 -38.5631 -38.2767 -38.2767 -38.2726 -38.2726 -10.3644 -10.3644 -10.2142 -10.2142 -0.5917 -0.5917 0.0396 0.0396 1.0117 1.0117 1.5709 1.5709 1.7709 1.7709 2.2798 2.2798 8.3189 8.3189 9.8231 9.8231 10.5942 10.5942 11.2678 11.2678 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 4.4461 ev ! total energy = -186.69766191 Ry Harris-Foulkes estimate = -186.69766191 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -131.09922730 Ry hartree contribution = 69.42615098 Ry xc contribution = -35.06427651 Ry ewald contribution = -89.96030908 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgBr2.save init_run : 0.67s CPU 1.31s WALL ( 1 calls) electrons : 13.22s CPU 16.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 11.46s CPU 13.76s WALL ( 8 calls) sum_band : 1.63s CPU 1.65s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.06s CPU 0.06s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 595 calls) cegterg : 11.22s CPU 11.40s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 280 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 7.44s CPU 7.60s WALL ( 1179 calls) s_psi : 0.12s CPU 0.11s WALL ( 1179 calls) g_psi : 0.02s CPU 0.02s WALL ( 864 calls) cdiaghg : 3.09s CPU 3.21s WALL ( 1109 calls) cegterg:over : 0.35s CPU 0.30s WALL ( 864 calls) cegterg:upda : 0.26s CPU 0.26s WALL ( 864 calls) cegterg:last : 0.18s CPU 0.11s WALL ( 280 calls) cdiaghg:chol : 0.18s CPU 0.17s WALL ( 1109 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 1109 calls) cdiaghg:para : 0.23s CPU 0.21s WALL ( 2218 calls) Called by h_psi: h_psi:vloc : 7.12s CPU 7.26s WALL ( 1179 calls) h_psi:vnl : 0.32s CPU 0.33s WALL ( 1179 calls) add_vuspsi : 0.15s CPU 0.14s WALL ( 1179 calls) General routines calbec : 0.22s CPU 0.24s WALL ( 1459 calls) fft : 0.07s CPU 0.07s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 7.79s CPU 7.97s WALL ( 115072 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.24s CPU 3.34s WALL ( 115378 calls) PWSCF : 15.57s CPU 22.82s WALL This run was terminated on: 15:48:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=