Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4:36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 64 39 11 4394 2091 317 Max 65 40 12 4405 2120 324 Sum 2337 1433 405 158397 75783 11535 bravais-lattice index = 14 lattice parameter (alat) = 8.7145 a.u. unit-cell volume = 1236.3351 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 8.714471 celldm(2)= 1.000000 celldm(3)= 1.868156 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.868156 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.535287 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1784291), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1784291), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1784291), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1784291), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1784291), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1784291), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1784291), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1784291), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1784291), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1784291), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 158397 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 75783 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 536, 74) NL pseudopotentials 0.79 Mb ( 268, 193) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4401) G-vector shells 0.02 Mb ( 2131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 536, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.44 Mb ( 193, 2, 74) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 61.97761, renormalised to 62.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 53.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 2.5 total cpu time spent up to now is 16.3 secs total energy = -603.90765922 Ry Harris-Foulkes estimate = -604.17977966 Ry estimated scf accuracy < 0.40452743 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 4.6 total cpu time spent up to now is 22.9 secs total energy = -603.73822737 Ry Harris-Foulkes estimate = -604.31913647 Ry estimated scf accuracy < 1.60957521 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 4.2 total cpu time spent up to now is 29.2 secs total energy = -604.04812056 Ry Harris-Foulkes estimate = -604.11898123 Ry estimated scf accuracy < 0.23705456 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.5 total cpu time spent up to now is 34.3 secs total energy = -604.07964392 Ry Harris-Foulkes estimate = -604.08181290 Ry estimated scf accuracy < 0.00693371 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.0 total cpu time spent up to now is 41.1 secs total energy = -604.08095984 Ry Harris-Foulkes estimate = -604.08109362 Ry estimated scf accuracy < 0.00035180 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 2.6 total cpu time spent up to now is 46.4 secs total energy = -604.08101230 Ry Harris-Foulkes estimate = -604.08103392 Ry estimated scf accuracy < 0.00006194 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 2.6 total cpu time spent up to now is 52.1 secs total energy = -604.08102357 Ry Harris-Foulkes estimate = -604.08102406 Ry estimated scf accuracy < 0.00000236 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -604.08102460 Ry Harris-Foulkes estimate = -604.08102460 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.2 total cpu time spent up to now is 64.3 secs total energy = -604.08102462 Ry Harris-Foulkes estimate = -604.08102463 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 2.4 total cpu time spent up to now is 69.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev): -68.9713 -68.9713 -68.9707 -68.9707 -68.9699 -68.9699 -68.9693 -68.9693 -35.9157 -35.9157 -35.9132 -35.9132 -35.9089 -35.9089 -35.9060 -35.9060 -35.6298 -35.6298 -35.6295 -35.6295 -35.6281 -35.6281 -35.6241 -35.6241 -35.6221 -35.6221 -35.6184 -35.6184 -35.6162 -35.6162 -35.6158 -35.6158 -20.6969 -20.6969 -7.4054 -7.4054 -5.5239 -5.5239 -5.3136 -5.3136 -2.2366 -2.2366 -1.0411 -1.0411 0.1054 0.1054 3.9674 3.9674 4.4927 4.4927 4.9776 4.9776 5.0138 5.0138 6.0759 6.0759 6.0889 6.0889 6.4440 6.4440 6.5107 6.5107 6.5170 6.5170 7.0077 7.0077 8.0306 8.0306 9.2330 9.2330 9.3122 9.3122 9.4419 9.4419 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2491 0.2491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1784 ( 9472 PWs) bands (ev): -68.9713 -68.9713 -68.9707 -68.9707 -68.9699 -68.9699 -68.9693 -68.9693 -35.9157 -35.9157 -35.9132 -35.9132 -35.9089 -35.9089 -35.9060 -35.9060 -35.6297 -35.6297 -35.6295 -35.6295 -35.6281 -35.6281 -35.6241 -35.6241 -35.6221 -35.6221 -35.6184 -35.6184 -35.6162 -35.6162 -35.6158 -35.6158 -20.6969 -20.6969 -7.4060 -7.4060 -5.5274 -5.5274 -5.3136 -5.3136 -2.0467 -2.0467 -1.4695 -1.4695 0.6327 0.6327 2.7796 2.7796 4.9931 4.9931 5.0087 5.0087 5.7130 5.7130 5.7747 5.7747 5.8521 5.8521 6.6410 6.6410 6.9230 6.9230 6.9532 6.9532 7.3268 7.3268 7.5707 7.5707 8.3012 8.3012 9.8510 9.8512 10.0111 10.0111 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9478 0.9478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9455 PWs) bands (ev): -68.9712 -68.9712 -68.9706 -68.9706 -68.9700 -68.9700 -68.9694 -68.9694 -35.9152 -35.9152 -35.9127 -35.9127 -35.9093 -35.9093 -35.9065 -35.9065 -35.6290 -35.6290 -35.6289 -35.6289 -35.6279 -35.6279 -35.6240 -35.6240 -35.6222 -35.6222 -35.6185 -35.6185 -35.6169 -35.6169 -35.6166 -35.6166 -20.6940 -20.6940 -7.4193 -7.4193 -5.5415 -5.5415 -5.3596 -5.3596 -2.0400 -2.0400 -0.9429 -0.9429 0.1591 0.1591 3.5649 3.5649 4.1948 4.1948 4.4234 4.4234 5.0558 5.0558 5.6796 5.6796 6.0642 6.0642 6.2266 6.2266 6.2393 6.2393 7.0079 7.0079 7.8497 7.8497 8.6497 8.6497 8.8677 8.8677 9.6009 9.6009 9.9204 9.9204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2458 0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1784 ( 9471 PWs) bands (ev): -68.9712 -68.9712 -68.9706 -68.9706 -68.9700 -68.9700 -68.9694 -68.9694 -35.9152 -35.9152 -35.9127 -35.9127 -35.9093 -35.9093 -35.9065 -35.9065 -35.6290 -35.6290 -35.6289 -35.6289 -35.6280 -35.6280 -35.6240 -35.6240 -35.6222 -35.6222 -35.6186 -35.6186 -35.6169 -35.6169 -35.6166 -35.6166 -20.6940 -20.6940 -7.4198 -7.4198 -5.5442 -5.5442 -5.3597 -5.3597 -1.8565 -1.8565 -1.3366 -1.3366 0.5899 0.5899 2.8234 2.8234 4.1608 4.1608 4.8791 4.8791 5.1127 5.1127 5.5985 5.5985 5.6920 5.6920 6.4918 6.4918 6.9470 6.9470 7.3136 7.3136 7.6631 7.6631 8.6250 8.6250 8.6562 8.6562 9.4085 9.4085 9.5861 9.5862 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9483 PWs) bands (ev): -68.9709 -68.9709 -68.9703 -68.9703 -68.9702 -68.9702 -68.9696 -68.9696 -35.9140 -35.9140 -35.9114 -35.9114 -35.9106 -35.9106 -35.9079 -35.9079 -35.6279 -35.6279 -35.6277 -35.6277 -35.6270 -35.6270 -35.6234 -35.6234 -35.6226 -35.6226 -35.6189 -35.6189 -35.6187 -35.6187 -35.6183 -35.6183 -20.6881 -20.6881 -7.4505 -7.4505 -5.6210 -5.6210 -5.3842 -5.3842 -1.5560 -1.5560 -0.8086 -0.8086 0.2787 0.2787 2.6558 2.6558 3.6137 3.6137 3.8023 3.8023 5.1307 5.1307 5.3209 5.3209 5.9043 5.9043 6.3802 6.3802 6.6735 6.6735 7.5964 7.5964 8.2334 8.2334 8.2478 8.2478 8.9419 8.9419 8.9476 8.9476 9.1725 9.1725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1784 ( 9466 PWs) bands (ev): -68.9709 -68.9709 -68.9703 -68.9703 -68.9702 -68.9702 -68.9696 -68.9696 -35.9140 -35.9140 -35.9114 -35.9114 -35.9106 -35.9106 -35.9078 -35.9078 -35.6279 -35.6279 -35.6277 -35.6277 -35.6270 -35.6270 -35.6234 -35.6234 -35.6226 -35.6226 -35.6189 -35.6189 -35.6187 -35.6187 -35.6183 -35.6183 -20.6881 -20.6881 -7.4508 -7.4508 -5.6222 -5.6222 -5.3849 -5.3849 -1.4077 -1.4077 -1.0361 -1.0361 0.3811 0.3811 2.7892 2.7892 3.2119 3.2119 4.3368 4.3368 4.8441 4.8441 5.2275 5.2275 5.6142 5.6142 6.0292 6.0292 6.9780 6.9780 7.7991 7.7991 8.5023 8.5023 8.6208 8.6208 8.8544 8.8544 9.1548 9.1548 9.9594 9.9595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7455 0.7455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9478 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9123 -35.9123 -35.9123 -35.9123 -35.9096 -35.9096 -35.9096 -35.9096 -35.6275 -35.6275 -35.6274 -35.6274 -35.6245 -35.6245 -35.6244 -35.6244 -35.6215 -35.6215 -35.6214 -35.6214 -35.6191 -35.6191 -35.6190 -35.6190 -20.6852 -20.6852 -7.4678 -7.4678 -5.6686 -5.6686 -5.3791 -5.3791 -1.0808 -1.0808 -0.9636 -0.9636 0.3465 0.3465 2.3175 2.3175 3.3447 3.3447 3.3648 3.3648 5.1141 5.1141 5.4389 5.4389 5.8518 5.8518 6.7723 6.7723 7.0599 7.0599 7.6146 7.6146 7.7677 7.7677 8.2362 8.2362 8.4530 8.4530 8.4749 8.4749 9.1606 9.1606 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1784 ( 9468 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9123 -35.9123 -35.9123 -35.9123 -35.9096 -35.9096 -35.9096 -35.9096 -35.6275 -35.6275 -35.6274 -35.6274 -35.6245 -35.6245 -35.6244 -35.6244 -35.6215 -35.6215 -35.6214 -35.6214 -35.6191 -35.6191 -35.6190 -35.6190 -20.6852 -20.6852 -7.4680 -7.4680 -5.6693 -5.6693 -5.3798 -5.3798 -1.0482 -1.0482 -0.9168 -0.9168 0.1654 0.1654 2.6076 2.6076 2.9351 2.9351 4.4265 4.4265 4.4434 4.4434 5.1384 5.1384 5.6636 5.6636 5.8118 5.8118 6.9120 6.9120 8.1271 8.1271 8.4066 8.4066 8.8887 8.8887 8.9183 8.9183 9.0469 9.0469 9.6738 9.6738 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 9483 PWs) bands (ev): -68.9711 -68.9711 -68.9705 -68.9705 -68.9700 -68.9700 -68.9694 -68.9694 -35.9149 -35.9149 -35.9123 -35.9123 -35.9097 -35.9097 -35.9069 -35.9069 -35.6292 -35.6292 -35.6285 -35.6285 -35.6272 -35.6272 -35.6240 -35.6240 -35.6221 -35.6221 -35.6192 -35.6192 -35.6171 -35.6171 -35.6168 -35.6168 -20.6911 -20.6911 -7.4307 -7.4307 -5.5401 -5.5401 -5.4111 -5.4111 -1.8766 -1.8766 -0.8713 -0.8713 0.2265 0.2265 3.5465 3.5465 4.0524 4.0524 4.1626 4.1626 4.5037 4.5037 5.2955 5.2955 5.6442 5.6442 5.7753 5.7753 6.8387 6.8387 7.9784 7.9784 8.0974 8.0974 8.8595 8.8595 9.0786 9.0786 9.2672 9.2672 9.4209 9.4209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1784 ( 9463 PWs) bands (ev): -68.9711 -68.9711 -68.9705 -68.9705 -68.9700 -68.9700 -68.9694 -68.9694 -35.9148 -35.9148 -35.9123 -35.9123 -35.9097 -35.9097 -35.9069 -35.9069 -35.6292 -35.6292 -35.6285 -35.6285 -35.6272 -35.6272 -35.6240 -35.6240 -35.6221 -35.6221 -35.6192 -35.6192 -35.6171 -35.6171 -35.6168 -35.6168 -20.6911 -20.6911 -7.4311 -7.4311 -5.5426 -5.5426 -5.4110 -5.4110 -1.7046 -1.7046 -1.2225 -1.2225 0.5835 0.5835 2.8706 2.8706 4.0614 4.0614 4.3196 4.3196 5.0136 5.0136 5.0494 5.0494 5.4863 5.4863 6.2610 6.2610 6.6510 6.6510 8.1515 8.1515 8.1859 8.1859 8.5731 8.5731 9.0907 9.0907 9.4196 9.4196 9.6083 9.6083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 9463 PWs) bands (ev): -68.9709 -68.9709 -68.9703 -68.9703 -68.9703 -68.9703 -68.9697 -68.9697 -35.9138 -35.9138 -35.9112 -35.9112 -35.9108 -35.9108 -35.9081 -35.9081 -35.6293 -35.6293 -35.6273 -35.6273 -35.6266 -35.6266 -35.6233 -35.6233 -35.6225 -35.6225 -35.6200 -35.6200 -35.6185 -35.6185 -35.6170 -35.6170 -20.6854 -20.6854 -7.4565 -7.4565 -5.5965 -5.5965 -5.4374 -5.4374 -1.4762 -1.4762 -0.7803 -0.7803 0.3799 0.3799 2.7717 2.7717 3.7179 3.7179 3.7519 3.7519 4.4806 4.4806 5.2977 5.2977 5.3412 5.3412 5.5259 5.5259 6.7079 6.7079 7.7876 7.7876 8.2176 8.2176 8.9477 8.9477 9.1863 9.1863 9.2628 9.2628 9.6681 9.6681 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1784 ( 9469 PWs) bands (ev): -68.9709 -68.9709 -68.9703 -68.9703 -68.9703 -68.9703 -68.9697 -68.9697 -35.9138 -35.9138 -35.9112 -35.9112 -35.9108 -35.9108 -35.9081 -35.9081 -35.6293 -35.6293 -35.6273 -35.6273 -35.6266 -35.6266 -35.6233 -35.6233 -35.6225 -35.6225 -35.6200 -35.6200 -35.6185 -35.6185 -35.6170 -35.6170 -20.6854 -20.6854 -7.4568 -7.4568 -5.5976 -5.5976 -5.4379 -5.4379 -1.3514 -1.3514 -0.9656 -0.9656 0.4666 0.4666 2.8515 2.8515 3.3063 3.3063 4.1694 4.1694 4.5217 4.5217 4.9029 4.9029 5.3172 5.3172 5.8895 5.8895 6.1652 6.1652 8.1071 8.1071 8.8192 8.8192 9.0473 9.0473 9.0838 9.0838 9.5381 9.5381 9.6824 9.6824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 9454 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9124 -35.9124 -35.9122 -35.9122 -35.9097 -35.9097 -35.9096 -35.9096 -35.6292 -35.6292 -35.6265 -35.6265 -35.6262 -35.6262 -35.6233 -35.6233 -35.6224 -35.6224 -35.6201 -35.6201 -35.6196 -35.6196 -35.6171 -35.6171 -20.6825 -20.6825 -7.4710 -7.4710 -5.6408 -5.6408 -5.4268 -5.4268 -1.1526 -1.1526 -0.8450 -0.8450 0.4696 0.4696 2.3718 2.3718 3.4398 3.4398 3.5099 3.5099 4.9946 4.9946 5.0419 5.0419 5.2610 5.2610 5.8359 5.8359 6.0657 6.0657 7.7316 7.7316 7.9765 7.9765 8.7335 8.7335 9.2952 9.2952 9.5564 9.5564 9.9305 9.9305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1784 ( 9464 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9124 -35.9124 -35.9122 -35.9122 -35.9097 -35.9097 -35.9096 -35.9096 -35.6292 -35.6292 -35.6265 -35.6265 -35.6263 -35.6263 -35.6234 -35.6234 -35.6224 -35.6224 -35.6201 -35.6201 -35.6196 -35.6196 -35.6171 -35.6171 -20.6825 -20.6825 -7.4712 -7.4712 -5.6414 -5.6414 -5.4275 -5.4275 -1.1262 -1.1262 -0.8047 -0.8047 0.3013 0.3013 2.8341 2.8341 2.9539 2.9539 4.1498 4.1498 4.3193 4.3193 5.0653 5.0653 5.1092 5.1092 5.7668 5.7668 5.9257 5.9257 8.1484 8.1484 8.4723 8.4723 9.2118 9.2118 9.4292 9.4292 9.4910 9.4910 9.7630 9.7630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9443 PWs) bands (ev): -68.9707 -68.9707 -68.9704 -68.9704 -68.9701 -68.9701 -68.9698 -68.9698 -35.9132 -35.9132 -35.9115 -35.9115 -35.9106 -35.9106 -35.9088 -35.9088 -35.6303 -35.6303 -35.6275 -35.6275 -35.6267 -35.6267 -35.6233 -35.6233 -35.6225 -35.6225 -35.6199 -35.6199 -35.6182 -35.6182 -35.6159 -35.6159 -20.6798 -20.6798 -7.4712 -7.4712 -5.5574 -5.5574 -5.5215 -5.5215 -1.3468 -1.3468 -0.6693 -0.6693 0.6204 0.6204 2.9371 2.9371 3.1375 3.1375 3.9745 3.9745 4.2924 4.2924 4.3726 4.3726 5.0280 5.0280 5.2988 5.2988 5.7654 5.7654 7.7167 7.7167 8.4037 8.4037 8.6280 8.6280 10.0299 10.0299 10.0661 10.0662 10.4747 10.4747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1784 ( 9456 PWs) bands (ev): -68.9707 -68.9707 -68.9704 -68.9704 -68.9701 -68.9701 -68.9698 -68.9698 -35.9132 -35.9132 -35.9115 -35.9115 -35.9106 -35.9106 -35.9088 -35.9088 -35.6303 -35.6303 -35.6276 -35.6276 -35.6267 -35.6267 -35.6233 -35.6233 -35.6225 -35.6225 -35.6199 -35.6199 -35.6182 -35.6182 -35.6160 -35.6160 -20.6798 -20.6798 -7.4714 -7.4714 -5.5580 -5.5580 -5.5222 -5.5222 -1.2963 -1.2963 -0.7254 -0.7254 0.6212 0.6212 3.0530 3.0530 3.0905 3.0905 3.6867 3.6867 4.3631 4.3631 4.5630 4.5630 5.0426 5.0426 5.4750 5.4750 5.5216 5.5216 7.6488 7.6488 8.5332 8.5332 8.9060 8.9060 9.1157 9.1157 10.0438 10.0438 10.5278 10.5279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 9422 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9125 -35.9125 -35.9122 -35.9122 -35.9098 -35.9098 -35.9096 -35.9096 -35.6306 -35.6306 -35.6277 -35.6277 -35.6270 -35.6270 -35.6239 -35.6239 -35.6219 -35.6219 -35.6195 -35.6195 -35.6181 -35.6181 -35.6156 -35.6156 -20.6770 -20.6770 -7.4799 -7.4799 -5.5848 -5.5848 -5.5108 -5.5108 -1.3082 -1.3082 -0.5631 -0.5631 0.7700 0.7700 2.5891 2.5891 3.1980 3.1980 3.7412 3.7412 4.4349 4.4349 4.5645 4.5645 4.8276 4.8276 5.1356 5.1356 5.1683 5.1683 7.6428 7.6428 8.4928 8.4928 8.5411 8.5411 9.9826 9.9826 10.2642 10.2642 10.7048 10.7049 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1784 ( 9446 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9125 -35.9125 -35.9123 -35.9123 -35.9099 -35.9099 -35.9096 -35.9096 -35.6306 -35.6306 -35.6277 -35.6277 -35.6270 -35.6270 -35.6239 -35.6239 -35.6219 -35.6219 -35.6195 -35.6195 -35.6181 -35.6181 -35.6156 -35.6156 -20.6770 -20.6770 -7.4801 -7.4801 -5.5851 -5.5851 -5.5115 -5.5115 -1.2943 -1.2943 -0.5315 -0.5315 0.6502 0.6502 2.9202 2.9202 3.1903 3.1903 3.4447 3.4447 4.0618 4.0618 4.7407 4.7407 4.9816 4.9816 5.2792 5.2792 5.3026 5.3026 7.4103 7.4103 8.4474 8.4474 8.6034 8.6034 8.9465 8.9465 10.3104 10.3104 10.6028 10.6028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9448 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9699 -68.9699 -68.9699 -68.9699 -35.9125 -35.9125 -35.9123 -35.9123 -35.9099 -35.9099 -35.9097 -35.9097 -35.6311 -35.6311 -35.6282 -35.6282 -35.6274 -35.6274 -35.6244 -35.6244 -35.6215 -35.6215 -35.6192 -35.6192 -35.6175 -35.6175 -35.6151 -35.6151 -20.6743 -20.6743 -7.4858 -7.4858 -5.5724 -5.5724 -5.5313 -5.5313 -1.3914 -1.3914 -0.3868 -0.3868 0.9649 0.9649 2.7936 2.7936 2.8324 2.8324 4.0032 4.0032 4.0346 4.0346 4.0360 4.0360 4.6282 4.6282 5.1098 5.1098 5.2403 5.2403 7.3005 7.3005 8.4495 8.4495 9.0951 9.0951 9.7515 9.7515 9.7595 9.7595 10.8340 10.8340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1784 ( 9468 PWs) bands (ev): -68.9706 -68.9706 -68.9706 -68.9706 -68.9700 -68.9700 -68.9700 -68.9700 -35.9125 -35.9125 -35.9123 -35.9123 -35.9100 -35.9100 -35.9097 -35.9097 -35.6312 -35.6312 -35.6282 -35.6282 -35.6274 -35.6274 -35.6244 -35.6244 -35.6215 -35.6215 -35.6192 -35.6192 -35.6175 -35.6175 -35.6151 -35.6151 -20.6743 -20.6743 -7.4859 -7.4859 -5.5722 -5.5722 -5.5324 -5.5324 -1.3825 -1.3825 -0.3582 -0.3582 0.9002 0.9002 2.7375 2.7375 2.7492 2.7492 4.0891 4.0891 4.1938 4.1938 4.3227 4.3227 4.3332 4.3332 5.2452 5.2452 5.2846 5.2846 7.0237 7.0237 8.2989 8.2989 8.7642 8.7642 8.8126 8.8126 10.3929 10.3929 11.1425 11.1425 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0927 0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9926 ev ! total energy = -604.08102462 Ry Harris-Foulkes estimate = -604.08102462 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -450.92385388 Ry hartree contribution = 228.67038959 Ry xc contribution = -109.08380035 Ry ewald contribution = -272.74357914 Ry smearing contrib. (-TS) = -0.00018085 Ry convergence has been achieved in 10 iterations Writing output data file BaMg4Si3.save init_run : 1.92s CPU 2.08s WALL ( 1 calls) electrons : 62.88s CPU 65.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.45s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 52.18s CPU 52.68s WALL ( 11 calls) sum_band : 9.11s CPU 9.96s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.49s CPU 2.40s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.24s WALL ( 460 calls) cegterg : 49.32s CPU 49.75s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.12s WALL ( 220 calls) addusdens : 1.12s CPU 1.90s WALL ( 11 calls) Called by *egterg: h_psi : 32.64s CPU 33.01s WALL ( 1025 calls) s_psi : 2.22s CPU 2.23s WALL ( 1025 calls) g_psi : 0.07s CPU 0.08s WALL ( 785 calls) cdiaghg : 9.15s CPU 9.19s WALL ( 985 calls) cegterg:over : 2.01s CPU 2.05s WALL ( 785 calls) cegterg:upda : 1.81s CPU 1.77s WALL ( 785 calls) cegterg:last : 0.60s CPU 0.62s WALL ( 220 calls) cdiaghg:chol : 0.60s CPU 0.54s WALL ( 985 calls) cdiaghg:inve : 0.27s CPU 0.35s WALL ( 985 calls) cdiaghg:para : 0.66s CPU 0.62s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 27.91s CPU 28.30s WALL ( 1025 calls) h_psi:vnl : 4.57s CPU 4.55s WALL ( 1025 calls) add_vuspsi : 2.36s CPU 2.32s WALL ( 1025 calls) General routines calbec : 3.02s CPU 3.05s WALL ( 1245 calls) fft : 0.18s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 31.15s CPU 31.61s WALL ( 201132 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 10.48s CPU 10.69s WALL ( 201555 calls) PWSCF : 1m 9.08s CPU 1m12.52s WALL This run was terminated on: 14: 5:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=