Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:57:37 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 35 21 6 1631 773 124 Max 36 22 7 1638 790 129 Sum 1261 769 223 58775 28135 4499 bravais-lattice index = 14 lattice parameter (alat) = 6.8805 a.u. unit-cell volume = 459.2016 (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)= 6.880492 celldm(2)= 1.000000 celldm(3)= 1.627849 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 1.627849 ) 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 0.614307 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 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 Cl 7.00 35.45300 Cl( 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 0.1535769), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3071537), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1535769), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3071537), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1535769), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3071537), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1535769), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3071537), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1535769), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3071537), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1535769), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3071537), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1535769), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3071537), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1535769), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3071537), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1535769), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3071537), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1535769), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3071537), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1535769), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1535769), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1535769), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1535769), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1535769), 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: 58775 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28135 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 224, 32) NL pseudopotentials 0.14 Mb ( 112, 82) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.01 Mb ( 817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 224, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 23.99906, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 22.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.7 total cpu time spent up to now is 7.0 secs total energy = -196.31328385 Ry Harris-Foulkes estimate = -196.35824054 Ry estimated scf accuracy < 0.07948841 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.9 secs total energy = -196.33134878 Ry Harris-Foulkes estimate = -196.33939032 Ry estimated scf accuracy < 0.01536475 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 3.5 total cpu time spent up to now is 10.9 secs total energy = -196.33479894 Ry Harris-Foulkes estimate = -196.33521221 Ry estimated scf accuracy < 0.00115747 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 4.9 total cpu time spent up to now is 13.3 secs total energy = -196.33509225 Ry Harris-Foulkes estimate = -196.33516971 Ry estimated scf accuracy < 0.00023829 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -196.33514341 Ry Harris-Foulkes estimate = -196.33514289 Ry estimated scf accuracy < 0.00000158 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 3.5 total cpu time spent up to now is 17.1 secs total energy = -196.33514457 Ry Harris-Foulkes estimate = -196.33514449 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3489 PWs) bands (ev): -71.6373 -71.6373 -38.5789 -38.5789 -38.2926 -38.2926 -38.2885 -38.2885 -11.9117 -11.9117 -11.0889 -11.0889 -1.2226 -1.2226 1.1496 1.1496 1.2325 1.2325 1.5751 1.5751 1.6772 1.6772 1.9144 1.9144 7.4399 7.4399 8.9542 8.9542 12.0702 12.0703 12.0845 12.0845 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 0.1536 ( 3561 PWs) bands (ev): -71.6373 -71.6373 -38.5790 -38.5790 -38.2928 -38.2928 -38.2886 -38.2886 -11.8610 -11.8610 -11.1565 -11.1565 -0.9467 -0.9467 1.1753 1.1753 1.2585 1.2585 1.4079 1.4079 1.5840 1.5840 1.6495 1.6495 7.9255 7.9255 8.9896 8.9896 11.9880 11.9880 12.0015 12.0015 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 0.0000-0.3072 ( 3568 PWs) bands (ev): -71.6373 -71.6373 -38.5790 -38.5790 -38.2928 -38.2928 -38.2887 -38.2887 -11.7988 -11.7988 -11.2354 -11.2354 -0.5378 -0.5378 0.8494 0.8494 1.2058 1.2058 1.2889 1.2889 1.5332 1.5332 1.6174 1.6174 8.5083 8.5083 8.9549 8.9549 11.9252 11.9253 11.9384 11.9385 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 ( 3517 PWs) bands (ev): -71.6373 -71.6373 -38.5793 -38.5793 -38.2928 -38.2928 -38.2891 -38.2891 -11.8278 -11.8278 -11.0568 -11.0568 -1.1195 -1.1195 0.7284 0.7284 1.0623 1.0623 1.2110 1.2110 1.5972 1.5972 1.8884 1.8884 8.0247 8.0247 9.4893 9.4893 11.3000 11.3000 12.3652 12.3652 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 0.1536 ( 3530 PWs) bands (ev): -71.6373 -71.6373 -38.5793 -38.5793 -38.2928 -38.2928 -38.2891 -38.2891 -11.7793 -11.7793 -11.1199 -11.1199 -0.8812 -0.8812 0.6557 0.6557 1.0916 1.0916 1.2097 1.2097 1.5360 1.5360 1.6254 1.6254 8.4180 8.4180 9.5080 9.5080 11.3247 11.3247 12.1401 12.1401 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 0.1443-0.3072 ( 3546 PWs) bands (ev): -71.6373 -71.6373 -38.5793 -38.5793 -38.2929 -38.2929 -38.2891 -38.2891 -11.7201 -11.7201 -11.1936 -11.1936 -0.5494 -0.5494 0.4919 0.4919 1.1294 1.1294 1.1999 1.1999 1.3162 1.3162 1.5272 1.5272 8.9122 8.9122 9.4738 9.4738 11.4391 11.4392 11.7106 11.7106 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 ( 3525 PWs) bands (ev): -71.6372 -71.6372 -38.5800 -38.5800 -38.2932 -38.2932 -38.2903 -38.2903 -11.6059 -11.6059 -10.9869 -10.9869 -0.9101 -0.9101 -0.1705 -0.1705 0.4881 0.4881 0.8074 0.8074 1.4852 1.4852 1.7287 1.7287 8.9993 8.9993 9.8415 9.8415 11.0657 11.0657 11.9507 11.9507 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 0.1536 ( 3519 PWs) bands (ev): -71.6372 -71.6372 -38.5800 -38.5800 -38.2932 -38.2932 -38.2903 -38.2903 -11.5643 -11.5643 -11.0374 -11.0374 -0.7895 -0.7895 -0.3108 -0.3108 0.6603 0.6603 0.8565 0.8565 1.4228 1.4228 1.5697 1.5697 9.1542 9.1542 9.7289 9.7289 10.9244 10.9244 11.9229 11.9229 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 0.2887-0.3072 ( 3530 PWs) bands (ev): -71.6372 -71.6372 -38.5800 -38.5800 -38.2932 -38.2932 -38.2903 -38.2903 -11.5147 -11.5147 -11.0955 -11.0955 -0.7564 -0.7564 -0.2873 -0.2873 0.8455 0.8455 0.9118 0.9118 1.2753 1.2753 1.3894 1.3894 9.1775 9.1775 9.9815 9.9815 10.9244 10.9244 12.0233 12.0233 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 ( 3516 PWs) bands (ev): -71.6371 -71.6371 -38.5807 -38.5807 -38.2938 -38.2938 -38.2911 -38.2911 -11.3362 -11.3362 -10.9463 -10.9463 -1.1848 -1.1848 -0.6336 -0.6336 0.2412 0.2412 0.5853 0.5853 1.3480 1.3480 1.4387 1.4387 8.8616 8.8616 9.8461 9.8461 10.5304 10.5304 12.5220 12.5223 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 0.1536 ( 3506 PWs) bands (ev): -71.6371 -71.6371 -38.5807 -38.5807 -38.2938 -38.2938 -38.2911 -38.2911 -11.3063 -11.3063 -10.9786 -10.9786 -1.1763 -1.1763 -0.8483 -0.8483 0.5351 0.5351 0.6463 0.6463 1.2886 1.2886 1.4112 1.4112 8.9195 8.9195 9.4107 9.4107 10.8666 10.8666 12.1408 12.1409 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 0.4330-0.3072 ( 3494 PWs) bands (ev): -71.6371 -71.6371 -38.5807 -38.5807 -38.2938 -38.2938 -38.2911 -38.2911 -11.2729 -11.2729 -11.0139 -11.0139 -1.2767 -1.2767 -0.8753 -0.8753 0.6830 0.6830 0.8647 0.8647 1.2119 1.2119 1.2983 1.2983 8.8010 8.8010 9.6595 9.6595 10.7104 10.7104 11.9023 11.9023 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 ( 3538 PWs) bands (ev): -71.6371 -71.6371 -38.5811 -38.5811 -38.2943 -38.2943 -38.2914 -38.2914 -11.1851 -11.1851 -10.9628 -10.9628 -1.4599 -1.4599 -0.7760 -0.7760 0.4037 0.4037 0.5119 0.5119 1.1662 1.1662 1.3289 1.3289 8.6327 8.6327 9.8453 9.8453 10.2176 10.2176 12.4236 12.4236 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 0.1536 ( 3504 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2942 -38.2942 -38.2914 -38.2914 -11.1665 -11.1665 -10.9805 -10.9805 -1.5106 -1.5106 -0.9305 -0.9305 0.5360 0.5360 0.6530 0.6530 1.2177 1.2177 1.2983 1.2983 8.5837 8.5837 9.5246 9.5246 10.7378 10.7378 12.0343 12.0343 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 = 0.0000-0.5774-0.3072 ( 3488 PWs) bands (ev): -71.6370 -71.6370 -38.5810 -38.5810 -38.2942 -38.2942 -38.2914 -38.2914 -11.1433 -11.1433 -11.0028 -11.0028 -1.5399 -1.5399 -1.0866 -1.0866 0.6059 0.6059 0.9627 0.9627 1.1520 1.1520 1.2546 1.2546 8.5991 8.5991 9.5526 9.5526 10.4792 10.4792 11.6870 11.6870 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 ( 3513 PWs) bands (ev): -71.6372 -71.6372 -38.5798 -38.5798 -38.2930 -38.2930 -38.2900 -38.2900 -11.6746 -11.6746 -11.0055 -11.0055 -0.9544 -0.9544 0.2186 0.2186 0.4042 0.4042 1.0584 1.0584 1.4102 1.4102 1.7920 1.7920 8.8717 8.8717 10.3043 10.3043 10.6260 10.6260 11.9603 11.9604 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 0.1536 ( 3531 PWs) bands (ev): -71.6372 -71.6372 -38.5798 -38.5798 -38.2930 -38.2930 -38.2900 -38.2900 -11.6311 -11.6311 -11.0595 -11.0595 -0.8248 -0.8248 0.1285 0.1285 0.5428 0.5428 1.0390 1.0390 1.3610 1.3610 1.6318 1.6318 9.0677 9.0677 10.3242 10.3242 10.7398 10.7398 11.5361 11.5361 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 0.2165-0.3072 ( 3534 PWs) bands (ev): -71.6372 -71.6372 -38.5798 -38.5798 -38.2930 -38.2930 -38.2900 -38.2900 -11.5778 -11.5778 -11.1234 -11.1234 -0.6500 -0.6500 -0.0169 -0.0169 0.7032 0.7032 1.1687 1.1687 1.2596 1.2596 1.3626 1.3626 9.3357 9.3357 10.1874 10.1874 10.9721 10.9721 11.3268 11.3268 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 ( 3524 PWs) bands (ev): -71.6371 -71.6371 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.4264 -11.4264 -10.9496 -10.9496 -0.9340 -0.9340 -0.4333 -0.4333 0.0639 0.0639 0.6895 0.6895 1.1831 1.1831 1.5702 1.5702 9.4347 9.4347 10.2254 10.2254 10.9160 10.9160 11.9203 11.9203 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 0.1536 ( 3512 PWs) bands (ev): -71.6371 -71.6371 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.3925 -11.3925 -10.9879 -10.9879 -0.9033 -0.9033 -0.6492 -0.6492 0.3508 0.3508 0.6950 0.6950 1.1491 1.1491 1.5354 1.5354 9.5010 9.5010 9.8812 9.8812 10.9872 10.9872 12.0159 12.0159 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 0.3608-0.3072 ( 3510 PWs) bands (ev): -71.6371 -71.6371 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.3524 -11.3524 -11.0322 -11.0322 -0.9978 -0.9978 -0.6222 -0.6222 0.3952 0.3952 0.8959 0.8959 1.1437 1.1437 1.3934 1.3934 9.3244 9.3244 10.1286 10.1286 11.0629 11.0629 11.9633 11.9633 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 ( 3506 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2940 -38.2940 -38.2916 -38.2916 -11.1980 -11.1980 -10.9507 -10.9507 -1.3117 -1.3117 -0.6696 -0.6696 0.1820 0.1820 0.4561 0.4561 1.0686 1.0686 1.2701 1.2701 9.0894 9.0894 10.3241 10.3241 10.4110 10.4110 12.2251 12.2251 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 0.1536 ( 3506 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2940 -38.2940 -38.2916 -38.2916 -11.1774 -11.1774 -10.9709 -10.9709 -1.3265 -1.3265 -0.8650 -0.8650 0.2332 0.2332 0.6021 0.6021 1.0780 1.0780 1.3637 1.3637 9.0831 9.0831 9.8779 9.8779 10.9332 10.9332 12.1847 12.1848 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 0.5052-0.3072 ( 3502 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2940 -38.2940 -38.2916 -38.2916 -11.1543 -11.1543 -10.9933 -10.9933 -1.3787 -1.3787 -0.9620 -0.9620 0.2329 0.2329 0.6922 0.6922 1.2128 1.2128 1.3752 1.3752 9.0593 9.0593 9.9535 9.9535 10.7640 10.7640 11.9351 11.9351 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 ( 3504 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2936 -38.2936 -38.2920 -38.2920 -11.2098 -11.2098 -10.9397 -10.9397 -1.0963 -1.0963 -0.5418 -0.5418 -0.1625 -0.1625 0.6427 0.6427 0.6611 0.6611 1.3229 1.3229 9.4991 9.4991 11.0817 11.0817 11.2905 11.2905 11.4556 11.4556 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 0.1536 ( 3502 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2936 -38.2936 -38.2920 -38.2920 -11.1892 -11.1892 -10.9601 -10.9601 -1.1144 -1.1144 -0.7040 -0.7040 -0.1449 -0.1449 0.5368 0.5368 0.9030 0.9030 1.4374 1.4374 9.5867 9.5867 10.6773 10.6773 11.1678 11.1678 11.9002 11.9002 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 0.4330-0.3072 ( 3522 PWs) bands (ev): -71.6371 -71.6371 -38.5811 -38.5811 -38.2937 -38.2937 -38.2920 -38.2920 -11.1641 -11.1641 -10.9850 -10.9850 -1.1410 -1.1410 -0.8003 -0.8003 -0.1642 -0.1642 0.4389 0.4389 1.2226 1.2226 1.4481 1.4481 9.6355 9.6355 10.4141 10.4141 11.1619 11.1619 12.2632 12.2632 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 ( 3510 PWs) bands (ev): -71.6370 -71.6370 -38.5812 -38.5812 -38.2936 -38.2936 -38.2925 -38.2925 -11.0760 -11.0760 -10.9766 -10.9766 -1.1851 -1.1851 -0.5148 -0.5148 -0.3089 -0.3089 0.3802 0.3802 0.8337 0.8337 1.0860 1.0860 9.3413 9.3413 11.0944 11.0944 11.3290 11.3290 11.9589 11.9590 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 0.1536 ( 3513 PWs) bands (ev): -71.6370 -71.6370 -38.5812 -38.5812 -38.2936 -38.2936 -38.2925 -38.2925 -11.0671 -11.0671 -10.9835 -10.9835 -1.1663 -1.1663 -0.6711 -0.6711 -0.4157 -0.4157 0.2908 0.2908 1.0716 1.0716 1.2888 1.2888 9.5350 9.5350 10.9084 10.9084 11.2840 11.2841 11.6492 11.6492 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 0.5774-0.3072 ( 3506 PWs) bands (ev): -71.6370 -71.6370 -38.5812 -38.5812 -38.2936 -38.2936 -38.2925 -38.2925 -11.0562 -11.0562 -10.9924 -10.9924 -1.1519 -1.1519 -0.8101 -0.8101 -0.4571 -0.4571 0.1722 0.1722 1.3362 1.3362 1.4219 1.4219 9.7353 9.7353 10.6498 10.6498 10.9024 10.9024 12.2384 12.2384 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 0.1443-0.1536 ( 3530 PWs) bands (ev): -71.6373 -71.6373 -38.5793 -38.5793 -38.2928 -38.2928 -38.2891 -38.2891 -11.7795 -11.7795 -11.1196 -11.1196 -0.8890 -0.8890 0.7425 0.7425 1.0769 1.0769 1.0990 1.0990 1.5558 1.5558 1.6497 1.6497 8.4109 8.4109 9.5377 9.5377 11.3892 11.3892 12.0960 12.0961 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 0.2887-0.1536 ( 3519 PWs) bands (ev): -71.6372 -71.6372 -38.5800 -38.5800 -38.2932 -38.2932 -38.2903 -38.2903 -11.5656 -11.5656 -11.0358 -11.0358 -0.8997 -0.8997 -0.0385 -0.0385 0.4624 0.4624 0.8447 0.8447 1.4356 1.4356 1.5968 1.5968 8.9749 8.9749 10.1868 10.1868 11.3174 11.3174 11.5005 11.5005 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 0.4330-0.1536 ( 3506 PWs) bands (ev): -71.6371 -71.6371 -38.5807 -38.5807 -38.2938 -38.2938 -38.2911 -38.2911 -11.3094 -11.3094 -10.9751 -10.9751 -1.2992 -1.2992 -0.6505 -0.6505 0.4337 0.4337 0.6328 0.6328 1.2989 1.2989 1.4334 1.4334 8.7154 8.7154 9.9267 9.9267 10.8965 10.8965 11.9824 11.9824 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 0.3608-0.1536 ( 3512 PWs) bands (ev): -71.6371 -71.6371 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.3938 -11.3938 -10.9863 -10.9863 -1.0328 -1.0328 -0.4072 -0.4072 0.1750 0.1750 0.7871 0.7871 1.0882 1.0882 1.5630 1.5630 9.2579 9.2579 10.5808 10.5808 11.0036 11.0036 11.4967 11.4967 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 0.5052-0.1536 ( 3506 PWs) bands (ev): -71.6371 -71.6371 -38.5810 -38.5810 -38.2940 -38.2940 -38.2916 -38.2916 -11.1795 -11.1795 -10.9685 -10.9685 -1.3772 -1.3772 -0.7712 -0.7712 0.1429 0.1429 0.6935 0.6935 0.9957 0.9957 1.3992 1.3992 8.9954 8.9954 10.1541 10.1541 10.9874 10.9874 11.7327 11.7327 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 4.6544 ev ! total energy = -196.33514458 Ry Harris-Foulkes estimate = -196.33514459 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.45398853 Ry hartree contribution = 74.25868002 Ry xc contribution = -39.39778631 Ry ewald contribution = -90.74204976 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgCl2.save init_run : 0.66s CPU 1.00s WALL ( 1 calls) electrons : 15.45s CPU 16.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.80s CPU 13.74s WALL ( 8 calls) sum_band : 2.30s CPU 2.33s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.31s CPU 0.33s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 595 calls) cegterg : 12.18s CPU 12.34s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 280 calls) addusdens : 0.20s CPU 0.21s WALL ( 8 calls) Called by *egterg: h_psi : 7.77s CPU 7.86s WALL ( 1297 calls) s_psi : 0.34s CPU 0.31s WALL ( 1297 calls) g_psi : 0.03s CPU 0.02s WALL ( 982 calls) cdiaghg : 3.61s CPU 3.67s WALL ( 1227 calls) cegterg:over : 0.31s CPU 0.29s WALL ( 982 calls) cegterg:upda : 0.22s CPU 0.24s WALL ( 982 calls) cegterg:last : 0.14s CPU 0.10s WALL ( 280 calls) cdiaghg:chol : 0.21s CPU 0.20s WALL ( 1227 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 1227 calls) cdiaghg:para : 0.19s CPU 0.24s WALL ( 2454 calls) Called by h_psi: h_psi:vloc : 7.00s CPU 7.08s WALL ( 1297 calls) h_psi:vnl : 0.75s CPU 0.77s WALL ( 1297 calls) add_vuspsi : 0.34s CPU 0.39s WALL ( 1297 calls) General routines calbec : 0.52s CPU 0.48s WALL ( 1577 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 7.76s CPU 7.90s WALL ( 115556 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.20s CPU 3.23s WALL ( 115862 calls) PWSCF : 18.12s CPU 21.97s WALL This run was terminated on: 16:57:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=