Program PWSCF v.5.4.0 starts on 11Apr2017 at 16:43: 1 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 31 8 1282 1111 164 Max 35 32 9 1289 1130 171 Sum 2469 2241 641 92469 80581 12149 bravais-lattice index = 14 lattice parameter (alat) = 12.6895 a.u. unit-cell volume = 2043.3114 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 12.689510 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 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) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops. (no inversion) found (21 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( -0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 92469 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 80581 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 288, 86) NL pseudopotentials 0.91 Mb ( 144, 412) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1284) G-vector shells 0.00 Mb ( 395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 288, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.08 Mb ( 412, 2, 86) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 71.92743, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 2.69E-04, avg # of iterations = 5.5 total cpu time spent up to now is 17.7 secs total energy = -342.80533563 Ry Harris-Foulkes estimate = -342.87545631 Ry estimated scf accuracy < 0.18177034 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.6 total cpu time spent up to now is 23.6 secs total energy = -342.83544463 Ry Harris-Foulkes estimate = -342.85809045 Ry estimated scf accuracy < 0.03996022 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs total energy = -342.84582236 Ry Harris-Foulkes estimate = -342.84645273 Ry estimated scf accuracy < 0.00318319 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-06, avg # of iterations = 5.7 total cpu time spent up to now is 35.8 secs total energy = -342.84634725 Ry Harris-Foulkes estimate = -342.84646343 Ry estimated scf accuracy < 0.00028606 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 2.3 total cpu time spent up to now is 40.9 secs total energy = -342.84640796 Ry Harris-Foulkes estimate = -342.84640944 Ry estimated scf accuracy < 0.00000758 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 48.0 secs total energy = -342.84641428 Ry Harris-Foulkes estimate = -342.84641448 Ry estimated scf accuracy < 0.00000078 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -342.84641439 Ry Harris-Foulkes estimate = -342.84641440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 4.5 total cpu time spent up to now is 60.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10059 PWs) bands (ev): -19.0325 -19.0325 -18.9487 -18.9487 -18.9487 -18.9487 -18.9487 -18.9487 -5.8094 -5.8094 -5.8094 -5.8094 -5.8045 -5.8045 -5.5619 -5.5619 -4.0287 -4.0287 -4.0287 -4.0287 -4.0042 -4.0042 -3.7732 -3.7732 -3.7732 -3.7732 -3.6477 -3.6477 -3.5368 -3.5368 -3.5368 -3.5368 -1.8028 -1.8028 0.0603 0.0603 0.0603 0.0603 0.1136 0.1136 1.9509 1.9509 1.9639 1.9639 1.9639 1.9639 5.3272 5.3272 5.3537 5.3537 5.3537 5.3537 5.3989 5.3989 5.3989 5.3989 6.6181 6.6181 6.9711 6.9711 7.1047 7.1047 7.1047 7.1047 7.4079 7.4079 8.3240 8.3240 8.3952 8.3952 8.3952 8.3952 9.4690 9.4690 9.5273 9.5273 9.5273 9.5273 10.8080 10.8080 10.8080 10.8080 10.8591 10.8591 11.2840 11.2840 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 10055 PWs) bands (ev): -19.0230 -19.0230 -18.9706 -18.9706 -18.9458 -18.9458 -18.9389 -18.9389 -5.8306 -5.8250 -5.8186 -5.8135 -5.7676 -5.7605 -5.6027 -5.6025 -4.0936 -4.0794 -4.0496 -3.9729 -3.9716 -3.8688 -3.8641 -3.8021 -3.7651 -3.7068 -3.6521 -3.6432 -3.6369 -3.6169 -3.5413 -3.5305 -1.5198 -1.5196 -0.4348 -0.4254 0.1406 0.1628 0.6621 0.7093 1.0436 1.0504 1.8508 1.8687 3.0498 3.0541 4.9627 5.0155 5.0995 5.1565 5.2521 5.2640 5.3458 5.3942 5.5932 5.6030 6.6571 6.6674 6.9705 6.9722 7.0832 7.1089 7.1351 7.1476 7.2190 7.2260 7.7805 7.7967 8.4524 8.5320 9.0427 9.0520 9.0598 9.0855 9.7105 9.7177 10.0633 10.0874 10.1248 10.1290 10.3261 10.3557 10.7991 10.8081 10.8638 10.8733 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7674 0.6250 0.4834 0.1241 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 0.0000-0.5000 ( 10090 PWs) bands (ev): -18.9990 -18.9990 -18.9990 -18.9990 -18.9402 -18.9402 -18.9402 -18.9402 -5.8332 -5.8332 -5.8232 -5.8232 -5.6911 -5.6911 -5.6885 -5.6885 -4.0840 -4.0840 -4.0444 -4.0444 -3.8777 -3.8777 -3.8393 -3.8393 -3.7335 -3.7335 -3.7261 -3.7261 -3.5845 -3.5845 -3.5617 -3.5617 -0.9598 -0.9598 -0.9597 -0.9597 0.4252 0.4252 0.4515 0.4515 1.3645 1.3645 1.4026 1.4026 4.1015 4.1015 4.1263 4.1263 5.1633 5.1633 5.2303 5.2303 5.4272 5.4272 5.4364 5.4364 7.0083 7.0083 7.0226 7.0226 7.0635 7.0635 7.0690 7.0690 7.2077 7.2077 7.2273 7.2273 8.5122 8.5122 8.5529 8.5529 9.5466 9.5466 9.5535 9.5535 10.4593 10.4593 10.4706 10.4706 10.6276 10.6276 10.6362 10.6362 11.0492 11.0492 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 10067 PWs) bands (ev): -19.0149 -19.0149 -18.9757 -18.9757 -18.9489 -18.9489 -18.9388 -18.9388 -5.8324 -5.8268 -5.8093 -5.7982 -5.7703 -5.7571 -5.6388 -5.6384 -4.1069 -4.0774 -4.0711 -3.9544 -3.9510 -3.9142 -3.8372 -3.7933 -3.7806 -3.7625 -3.7192 -3.6757 -3.6475 -3.5539 -3.5253 -3.4978 -1.2942 -1.2938 -0.4797 -0.4457 -0.0206 0.0085 0.6770 0.6809 1.0691 1.0842 2.0140 2.0156 3.2365 3.2381 4.6250 4.6351 4.9880 5.0157 5.2639 5.2760 5.2982 5.3360 5.7051 5.7111 6.5770 6.6013 7.0148 7.0248 7.0448 7.0670 7.2776 7.3089 7.3699 7.3753 7.9154 7.9549 8.1590 8.2057 8.5704 8.5871 9.2044 9.2257 9.7531 9.7536 9.9807 9.9933 10.1193 10.1286 10.3029 10.3103 10.8918 10.9051 10.9605 10.9675 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 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 10090 PWs) bands (ev): -18.9949 -18.9949 -18.9949 -18.9949 -18.9442 -18.9442 -18.9442 -18.9442 -5.8227 -5.8227 -5.8113 -5.8113 -5.7188 -5.7188 -5.7080 -5.7080 -4.0947 -4.0947 -4.0242 -4.0242 -3.9350 -3.9350 -3.8395 -3.8395 -3.7921 -3.7921 -3.7124 -3.7124 -3.5718 -3.5718 -3.4960 -3.4960 -0.8266 -0.8266 -0.8173 -0.8173 0.1858 0.1858 0.2008 0.2008 1.6993 1.6993 1.7195 1.7195 3.8378 3.8378 3.8573 3.8573 5.1031 5.1031 5.1410 5.1410 5.4642 5.4642 5.4818 5.4818 6.8967 6.8967 6.9159 6.9159 7.3154 7.3154 7.3430 7.3430 7.5749 7.5749 7.6003 7.6003 8.0756 8.0756 8.0854 8.0854 9.4279 9.4279 9.4401 9.4401 10.3169 10.3169 10.3238 10.3238 10.3459 10.3459 10.3795 10.3795 10.8665 10.8730 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 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10068 PWs) bands (ev): -18.9900 -18.9900 -18.9900 -18.9900 -18.9491 -18.9491 -18.9491 -18.9491 -5.7970 -5.7970 -5.7970 -5.7970 -5.7459 -5.7459 -5.7459 -5.7459 -4.0627 -4.0627 -4.0627 -4.0627 -3.9206 -3.9206 -3.9206 -3.9206 -3.7622 -3.7622 -3.7622 -3.7622 -3.4945 -3.4945 -3.4945 -3.4945 -0.6182 -0.6182 -0.6182 -0.6182 -0.0727 -0.0727 -0.0727 -0.0727 2.0633 2.0633 2.0633 2.0633 3.5169 3.5169 3.5169 3.5169 5.1750 5.1750 5.1750 5.1750 5.3048 5.3048 5.3048 5.3048 7.3080 7.3080 7.3080 7.3080 7.3615 7.3615 7.3615 7.3615 7.6146 7.6146 7.6146 7.6146 8.0303 8.0303 8.0303 8.0303 9.3374 9.3374 9.3374 9.3374 9.8030 9.8030 9.8030 9.8030 9.8791 9.8791 9.8791 9.8791 10.6248 10.6248 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 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 10071 PWs) bands (ev): -19.0075 -19.0075 -18.9768 -18.9768 -18.9526 -18.9526 -18.9412 -18.9412 -5.8289 -5.8228 -5.8087 -5.7825 -5.7824 -5.7579 -5.6696 -5.6685 -4.1251 -4.0799 -4.0607 -4.0395 -3.9150 -3.8551 -3.8426 -3.8359 -3.8310 -3.7978 -3.7020 -3.6873 -3.5997 -3.5389 -3.5036 -3.5010 -1.1050 -1.1045 -0.4761 -0.4143 -0.1192 -0.0468 0.4652 0.4693 1.3352 1.3385 2.0909 2.0946 3.2845 3.2859 4.2772 4.2804 4.9556 4.9667 5.3372 5.3732 5.3989 5.4293 5.8380 5.8407 6.3848 6.4123 6.9890 7.0063 7.1427 7.1523 7.1943 7.2359 7.4854 7.5106 7.7450 7.7920 7.9768 8.0350 8.5646 8.5670 9.2966 9.3192 9.8720 9.8752 9.8757 9.8878 9.9123 9.9405 10.1482 10.1834 10.3296 10.3371 10.5066 10.5225 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 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 10096 PWs) bands (ev): -18.9902 -18.9902 -18.9902 -18.9902 -18.9489 -18.9489 -18.9489 -18.9489 -5.8180 -5.8180 -5.8054 -5.8054 -5.7380 -5.7380 -5.7241 -5.7241 -4.1113 -4.1113 -4.0518 -4.0518 -3.9173 -3.9173 -3.8792 -3.8792 -3.7931 -3.7931 -3.6715 -3.6715 -3.5683 -3.5683 -3.4860 -3.4860 -0.7115 -0.7115 -0.6931 -0.6931 0.0701 0.0701 0.1005 0.1005 1.8759 1.8759 1.8815 1.8815 3.6069 3.6069 3.6184 3.6184 5.1691 5.1691 5.2017 5.2017 5.6469 5.6469 5.6519 5.6519 6.7430 6.7430 6.7700 6.7700 7.2174 7.2174 7.2357 7.2357 7.4783 7.4783 7.4845 7.4845 8.1940 8.1940 8.2299 8.2299 9.3795 9.3795 9.3975 9.3975 9.8840 9.8840 9.9149 9.9149 10.2078 10.2078 10.2353 10.2353 10.7869 10.7880 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 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 10028 PWs) bands (ev): -18.9840 -18.9840 -18.9840 -18.9840 -18.9551 -18.9551 -18.9550 -18.9550 -5.8055 -5.8055 -5.7946 -5.7946 -5.7634 -5.7634 -5.7467 -5.7467 -4.1337 -4.1337 -4.0354 -4.0354 -3.9716 -3.9716 -3.8962 -3.8962 -3.7548 -3.7548 -3.6735 -3.6735 -3.5365 -3.5365 -3.4886 -3.4886 -0.5329 -0.5329 -0.5130 -0.5130 -0.1088 -0.1088 -0.0780 -0.0780 2.1491 2.1491 2.1620 2.1620 3.2659 3.2659 3.2749 3.2749 5.4327 5.4327 5.4342 5.4342 5.5343 5.5343 5.5366 5.5366 6.9223 6.9223 6.9227 6.9227 7.0267 7.0267 7.0321 7.0321 7.3916 7.3916 7.4274 7.4274 8.1206 8.1206 8.1513 8.1513 9.5818 9.5818 9.5894 9.5894 9.7025 9.7025 9.7305 9.7305 9.7960 9.7960 9.8101 9.8101 10.7400 10.7400 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 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 10048 PWs) bands (ev): -18.9695 -18.9695 -18.9695 -18.9695 -18.9695 -18.9695 -18.9695 -18.9695 -5.7936 -5.7936 -5.7936 -5.7936 -5.7936 -5.7936 -5.7544 -5.7544 -4.1745 -4.1745 -3.9838 -3.9838 -3.9838 -3.9838 -3.9838 -3.9838 -3.6252 -3.6252 -3.6252 -3.6252 -3.6252 -3.6252 -3.4970 -3.4970 -0.3001 -0.3001 -0.3001 -0.3001 -0.3001 -0.3001 -0.2307 -0.2307 2.6245 2.6245 2.6529 2.6529 2.6529 2.6529 2.6529 2.6529 5.7655 5.7655 5.7655 5.7655 5.7655 5.7655 5.7853 5.7853 6.6741 6.6741 6.7021 6.7021 6.7021 6.7021 6.7021 6.7021 7.4648 7.4648 7.5615 7.5615 7.5615 7.5615 7.5615 7.5615 9.7722 9.7722 9.7722 9.7722 9.7722 9.7722 9.8269 9.8269 10.3360 10.3360 10.3360 10.3360 10.3360 10.3360 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 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 0.0000 0.0000 the Fermi energy is 9.0589 ev ! total energy = -342.84641441 Ry Harris-Foulkes estimate = -342.84641441 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.28052714 Ry hartree contribution = 25.79100651 Ry xc contribution = -130.56703015 Ry ewald contribution = -251.35070487 Ry smearing contrib. (-TS) = -0.00021303 Ry convergence has been achieved in 8 iterations Writing output data file BaSi2.save init_run : 5.12s CPU 2.71s WALL ( 1 calls) electrons : 89.15s CPU 55.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.71s CPU 1.92s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 69.58s CPU 44.87s WALL ( 9 calls) sum_band : 14.52s CPU 7.77s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 5.28s CPU 2.81s WALL ( 9 calls) mix_rho : 0.08s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 190 calls) cegterg : 66.56s CPU 43.31s WALL ( 90 calls) Called by sum_band: sum_band:bec : 4.16s CPU 2.10s WALL ( 90 calls) addusdens : 0.74s CPU 0.49s WALL ( 9 calls) Called by *egterg: h_psi : 46.85s CPU 27.82s WALL ( 467 calls) s_psi : 4.53s CPU 2.67s WALL ( 467 calls) g_psi : 0.05s CPU 0.03s WALL ( 367 calls) cdiaghg : 13.36s CPU 11.06s WALL ( 447 calls) cegterg:over : 1.86s CPU 1.37s WALL ( 367 calls) cegterg:upda : 1.42s CPU 0.97s WALL ( 367 calls) cegterg:last : 0.27s CPU 0.26s WALL ( 90 calls) cdiaghg:chol : 0.58s CPU 0.45s WALL ( 447 calls) cdiaghg:inve : 0.36s CPU 0.31s WALL ( 447 calls) cdiaghg:para : 0.71s CPU 0.67s WALL ( 894 calls) Called by h_psi: h_psi:vloc : 36.84s CPU 21.95s WALL ( 467 calls) h_psi:vnl : 9.94s CPU 5.84s WALL ( 467 calls) add_vuspsi : 5.91s CPU 3.44s WALL ( 467 calls) General routines calbec : 5.75s CPU 3.27s WALL ( 557 calls) fft : 0.38s CPU 0.21s WALL ( 273 calls) ffts : 0.08s CPU 0.04s WALL ( 72 calls) fftw : 43.14s CPU 25.36s WALL ( 106108 calls) interpolate : 0.13s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 29.51s CPU 17.48s WALL ( 106453 calls) PWSCF : 1m39.89s CPU 1m 5.67s WALL This run was terminated on: 16:44: 7 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=