Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5: 0 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 4010 1906 281 Max 65 40 12 4019 1938 286 Sum 2337 1433 401 144541 69081 10223 bravais-lattice index = 14 lattice parameter (alat) = 8.7116 a.u. unit-cell volume = 1128.6859 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.711637 celldm(2)= 1.000000 celldm(3)= 1.707158 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 1.707158 ) 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 0.585769 ) 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 (12 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1952562), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1952562), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1952562), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1952562), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1952562), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1952562), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 144541 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 69081 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 506, 58) NL pseudopotentials 0.64 Mb ( 253, 166) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4015) G-vector shells 0.01 Mb ( 1941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 506, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 166, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.96297, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.5 secs total energy = -401.94636236 Ry Harris-Foulkes estimate = -402.09119800 Ry estimated scf accuracy < 0.24593067 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 4.2 total cpu time spent up to now is 12.5 secs total energy = -401.98526050 Ry Harris-Foulkes estimate = -402.07252843 Ry estimated scf accuracy < 0.17134032 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 2.6 total cpu time spent up to now is 15.1 secs total energy = -402.02167356 Ry Harris-Foulkes estimate = -402.03728551 Ry estimated scf accuracy < 0.04382291 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.7 secs total energy = -402.02945800 Ry Harris-Foulkes estimate = -402.03056526 Ry estimated scf accuracy < 0.00414509 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-06, avg # of iterations = 4.8 total cpu time spent up to now is 20.6 secs total energy = -402.03009360 Ry Harris-Foulkes estimate = -402.03009463 Ry estimated scf accuracy < 0.00003252 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 4.2 total cpu time spent up to now is 24.0 secs total energy = -402.03011428 Ry Harris-Foulkes estimate = -402.03011659 Ry estimated scf accuracy < 0.00001229 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -402.03011582 Ry Harris-Foulkes estimate = -402.03011635 Ry estimated scf accuracy < 0.00000425 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.2 secs total energy = -402.03011630 Ry Harris-Foulkes estimate = -402.03011632 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 3.1 total cpu time spent up to now is 31.9 secs total energy = -402.03011633 Ry Harris-Foulkes estimate = -402.03011633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 3.1 total cpu time spent up to now is 34.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8649 PWs) bands (ev): -67.9583 -67.9583 -67.9569 -67.9569 -34.9017 -34.9017 -34.8946 -34.8946 -34.6151 -34.6151 -34.6130 -34.6130 -34.6105 -34.6105 -34.6028 -34.6028 -20.4498 -20.4498 -20.3731 -20.3731 -7.1929 -7.1929 -6.9770 -6.9770 -5.3162 -5.3162 -5.1311 -5.1311 -5.0051 -5.0051 -4.8597 -4.8597 -0.3481 -0.3481 0.9440 0.9440 4.7894 4.7894 6.4632 6.4632 6.5111 6.5111 6.9287 6.9287 7.0683 7.0683 7.6743 7.6743 7.7472 7.7472 8.5393 8.5393 8.7432 8.7432 9.0238 9.0238 9.8793 9.8793 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1953 ( 8652 PWs) bands (ev): -67.9583 -67.9583 -67.9569 -67.9569 -34.9016 -34.9016 -34.8946 -34.8946 -34.6151 -34.6151 -34.6130 -34.6130 -34.6105 -34.6105 -34.6028 -34.6028 -20.4494 -20.4494 -20.3735 -20.3735 -7.1861 -7.1861 -6.9858 -6.9858 -5.2955 -5.2955 -5.1288 -5.1288 -5.0372 -5.0372 -4.8623 -4.8623 -0.1494 -0.1494 0.7920 0.7920 4.5372 4.5372 6.3773 6.3773 6.4333 6.4333 6.4537 6.4537 7.2648 7.2648 7.8615 7.8615 7.9415 7.9415 8.0395 8.0395 9.3271 9.3271 9.8712 9.8713 9.9756 9.9757 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 0.3979 0.3979 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 8643 PWs) bands (ev): -67.9582 -67.9582 -67.9570 -67.9570 -34.9010 -34.9010 -34.8953 -34.8953 -34.6139 -34.6139 -34.6127 -34.6127 -34.6107 -34.6107 -34.6040 -34.6040 -20.4389 -20.4389 -20.3767 -20.3767 -7.1917 -7.1917 -7.0189 -7.0189 -5.3115 -5.3115 -5.1910 -5.1910 -5.0040 -5.0040 -4.9129 -4.9129 -0.0836 -0.0836 1.0296 1.0296 5.0540 5.0540 5.3769 5.3769 6.3584 6.3584 6.5709 6.5709 7.0859 7.0859 7.3223 7.3223 7.8959 7.8959 8.6835 8.6835 9.1583 9.1583 9.2501 9.2501 9.7219 9.7219 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 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1953 ( 8635 PWs) bands (ev): -67.9582 -67.9582 -67.9570 -67.9570 -34.9010 -34.9010 -34.8953 -34.8953 -34.6139 -34.6139 -34.6127 -34.6127 -34.6107 -34.6107 -34.6040 -34.6040 -20.4385 -20.4385 -20.3770 -20.3770 -7.1870 -7.1870 -7.0261 -7.0261 -5.2992 -5.2992 -5.2007 -5.2007 -5.0120 -5.0120 -4.9126 -4.9126 0.0684 0.0684 0.9485 0.9485 4.7130 4.7130 5.0694 5.0694 6.4222 6.4222 6.5656 6.5656 7.1155 7.1155 7.5490 7.5490 8.1832 8.1832 8.8612 8.8612 9.2701 9.2701 9.4090 9.4090 9.5049 9.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 8642 PWs) bands (ev): -67.9578 -67.9578 -67.9574 -67.9574 -34.8992 -34.8992 -34.8971 -34.8971 -34.6121 -34.6121 -34.6114 -34.6114 -34.6109 -34.6109 -34.6071 -34.6071 -20.4137 -20.4137 -20.3899 -20.3899 -7.1734 -7.1734 -7.1086 -7.1086 -5.3220 -5.3220 -5.2649 -5.2649 -5.0215 -5.0215 -4.9611 -4.9611 0.5208 0.5208 1.0089 1.0089 4.6064 4.6064 4.9796 4.9796 5.8803 5.8803 6.6806 6.6806 6.7375 6.7375 6.8513 6.8513 8.6493 8.6493 8.8136 8.8136 9.0048 9.0048 9.2260 9.2260 9.6634 9.6634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1953 ( 8652 PWs) bands (ev): -67.9578 -67.9578 -67.9574 -67.9574 -34.8992 -34.8992 -34.8971 -34.8971 -34.6122 -34.6122 -34.6114 -34.6114 -34.6109 -34.6109 -34.6071 -34.6071 -20.4136 -20.4136 -20.3900 -20.3900 -7.1731 -7.1731 -7.1122 -7.1122 -5.3250 -5.3250 -5.2757 -5.2757 -5.0091 -5.0091 -4.9560 -4.9560 0.5968 0.5968 1.0393 1.0393 4.2758 4.2758 4.6796 4.6796 6.1163 6.1163 6.5188 6.5188 6.8942 6.8942 6.9262 6.9262 8.4252 8.4252 8.6556 8.6556 9.5162 9.5162 9.6399 9.6400 9.8028 9.8028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 8653 PWs) bands (ev): -67.9581 -67.9581 -67.9571 -67.9571 -34.9004 -34.9004 -34.8959 -34.8959 -34.6143 -34.6143 -34.6113 -34.6113 -34.6113 -34.6113 -34.6046 -34.6046 -20.4293 -20.4293 -20.3790 -20.3790 -7.1905 -7.1905 -7.0523 -7.0523 -5.3054 -5.3054 -5.2264 -5.2264 -5.0418 -5.0418 -4.9425 -4.9425 0.1186 0.1186 1.0796 1.0796 5.1403 5.1403 5.3498 5.3498 5.8052 5.8052 6.2295 6.2295 6.7886 6.7886 6.9804 6.9804 8.1106 8.1107 8.9431 8.9431 9.0398 9.0398 9.6589 9.6590 9.8938 9.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1953 ( 8628 PWs) bands (ev): -67.9581 -67.9581 -67.9571 -67.9571 -34.9004 -34.9004 -34.8959 -34.8959 -34.6142 -34.6142 -34.6113 -34.6113 -34.6113 -34.6113 -34.6046 -34.6046 -20.4291 -20.4291 -20.3792 -20.3792 -7.1871 -7.1871 -7.0580 -7.0580 -5.3007 -5.3007 -5.2343 -5.2343 -5.0407 -5.0407 -4.9434 -4.9434 0.2515 0.2515 1.0290 1.0290 4.7550 4.7550 5.2999 5.2999 5.3614 5.3614 6.5323 6.5323 6.8464 6.8464 7.1059 7.1059 8.3760 8.3760 8.8840 8.8840 9.5460 9.5460 9.8403 9.8403 10.2395 10.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 8644 PWs) bands (ev): -67.9578 -67.9578 -67.9574 -67.9574 -34.8991 -34.8991 -34.8973 -34.8973 -34.6138 -34.6138 -34.6126 -34.6126 -34.6088 -34.6088 -34.6064 -34.6064 -20.4079 -20.4079 -20.3886 -20.3886 -7.1761 -7.1761 -7.1244 -7.1244 -5.3464 -5.3464 -5.2246 -5.2246 -5.1096 -5.1096 -4.9722 -4.9722 0.5929 0.5929 1.0086 1.0086 4.7039 4.7039 4.8577 4.8577 5.9690 5.9690 6.0387 6.0387 6.7220 6.7220 6.7551 6.7551 8.2761 8.2761 8.2881 8.2881 9.0544 9.0544 9.3784 9.3784 10.4881 10.4881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1953 ( 8643 PWs) bands (ev): -67.9578 -67.9578 -67.9574 -67.9574 -34.8991 -34.8991 -34.8973 -34.8973 -34.6138 -34.6138 -34.6126 -34.6126 -34.6088 -34.6088 -34.6063 -34.6063 -20.4078 -20.4078 -20.3887 -20.3887 -7.1757 -7.1757 -7.1270 -7.1270 -5.3514 -5.3514 -5.2320 -5.2320 -5.1013 -5.1013 -4.9680 -4.9680 0.6842 0.6842 1.0340 1.0340 4.4447 4.4447 4.5201 4.5201 6.0180 6.0180 6.3015 6.3015 6.6096 6.6096 6.6478 6.6478 8.3438 8.3438 8.3799 8.3799 9.8633 9.8633 9.9345 9.9345 10.3305 10.3306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 8631 PWs) bands (ev): -67.9577 -67.9577 -67.9575 -67.9575 -34.8986 -34.8986 -34.8979 -34.8979 -34.6148 -34.6148 -34.6143 -34.6143 -34.6067 -34.6067 -34.6058 -34.6058 -20.3961 -20.3961 -20.3887 -20.3887 -7.1780 -7.1780 -7.1586 -7.1586 -5.3546 -5.3546 -5.2447 -5.2447 -5.1449 -5.1449 -5.0258 -5.0258 0.7690 0.7690 0.9423 0.9423 4.5147 4.5147 4.5532 4.5532 6.0193 6.0193 6.2735 6.2735 6.3744 6.3744 6.4368 6.4368 8.0768 8.0768 8.5116 8.5116 9.1653 9.1653 9.2189 9.2189 11.5391 11.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1953 ( 8619 PWs) bands (ev): -67.9577 -67.9577 -67.9575 -67.9575 -34.8986 -34.8986 -34.8979 -34.8979 -34.6148 -34.6148 -34.6143 -34.6143 -34.6067 -34.6067 -34.6058 -34.6058 -20.3961 -20.3961 -20.3888 -20.3888 -7.1777 -7.1777 -7.1595 -7.1595 -5.3569 -5.3569 -5.2378 -5.2378 -5.1542 -5.1542 -5.0268 -5.0268 0.8574 0.8574 0.9858 0.9858 4.3366 4.3366 4.5124 4.5124 5.6959 5.6959 6.0457 6.0457 6.3546 6.3546 6.4386 6.4386 8.3523 8.3523 8.5273 8.5273 10.0709 10.0709 10.2912 10.2913 10.3904 10.3904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8559 ev ! total energy = -402.03011633 Ry Harris-Foulkes estimate = -402.03011633 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -253.88549882 Ry hartree contribution = 135.43136414 Ry xc contribution = -88.08621128 Ry ewald contribution = -195.48971247 Ry smearing contrib. (-TS) = -0.00005789 Ry convergence has been achieved in 10 iterations Writing output data file BaMgSi.save init_run : 1.25s CPU 1.40s WALL ( 1 calls) electrons : 29.14s CPU 30.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.70s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 22.87s CPU 23.15s WALL ( 11 calls) sum_band : 4.76s CPU 5.45s 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 : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.43s CPU 2.20s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 276 calls) cegterg : 21.38s CPU 21.63s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.61s WALL ( 132 calls) addusdens : 0.96s CPU 1.61s WALL ( 11 calls) Called by *egterg: h_psi : 14.90s CPU 15.11s WALL ( 621 calls) s_psi : 0.94s CPU 0.87s WALL ( 621 calls) g_psi : 0.04s CPU 0.04s WALL ( 477 calls) cdiaghg : 3.77s CPU 3.79s WALL ( 597 calls) cegterg:over : 0.68s CPU 0.74s WALL ( 477 calls) cegterg:upda : 0.69s CPU 0.71s WALL ( 477 calls) cegterg:last : 0.18s CPU 0.22s WALL ( 132 calls) cdiaghg:chol : 0.25s CPU 0.23s WALL ( 597 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 597 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 1194 calls) Called by h_psi: h_psi:vloc : 13.09s CPU 13.21s WALL ( 621 calls) h_psi:vnl : 1.78s CPU 1.84s WALL ( 621 calls) add_vuspsi : 0.99s CPU 0.95s WALL ( 621 calls) General routines calbec : 1.10s CPU 1.20s WALL ( 753 calls) fft : 0.27s CPU 0.28s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 14.58s CPU 14.78s WALL ( 94876 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 5.08s CPU 5.12s WALL ( 95299 calls) PWSCF : 33.48s CPU 36.20s WALL This run was terminated on: 14: 5:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=