Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:18:44 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 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 44 29 8 1878 1024 152 Max 45 30 9 1883 1038 159 Sum 3181 2129 601 135403 74125 11123 bravais-lattice index = 14 lattice parameter (alat) = 12.3494 a.u. unit-cell volume = 1883.3597 (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 = 263.0000 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)= 12.349359 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 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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: 135403 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 74125 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 276, 86) NL pseudopotentials 0.86 Mb ( 138, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1880) G-vector shells 0.00 Mb ( 538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 276, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.07 Mb ( 408, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.96519, renormalised to 72.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 5.6 total cpu time spent up to now is 20.2 secs total energy = -372.44321555 Ry Harris-Foulkes estimate = -372.55538083 Ry estimated scf accuracy < 0.24973185 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 4.3 total cpu time spent up to now is 27.9 secs total energy = -372.49179015 Ry Harris-Foulkes estimate = -372.52617509 Ry estimated scf accuracy < 0.05897472 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 3.5 total cpu time spent up to now is 34.5 secs total energy = -372.50684825 Ry Harris-Foulkes estimate = -372.50773926 Ry estimated scf accuracy < 0.00345163 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 6.1 total cpu time spent up to now is 42.5 secs total energy = -372.50757903 Ry Harris-Foulkes estimate = -372.50771384 Ry estimated scf accuracy < 0.00038262 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 2.7 total cpu time spent up to now is 48.0 secs total energy = -372.50763810 Ry Harris-Foulkes estimate = -372.50764352 Ry estimated scf accuracy < 0.00001348 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 4.1 total cpu time spent up to now is 55.4 secs total energy = -372.50764495 Ry Harris-Foulkes estimate = -372.50764579 Ry estimated scf accuracy < 0.00000152 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.7 total cpu time spent up to now is 61.3 secs total energy = -372.50764526 Ry Harris-Foulkes estimate = -372.50764526 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 4.4 total cpu time spent up to now is 69.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9171 PWs) bands (ev): -27.1794 -27.1794 -27.1549 -27.1549 -27.1549 -27.1549 -27.1549 -27.1549 -10.0497 -10.0497 -10.0497 -10.0497 -10.0491 -10.0491 -9.9463 -9.9463 -8.9750 -8.9750 -8.9750 -8.9750 -8.9610 -8.9610 -8.8825 -8.8825 -8.8825 -8.8825 -8.8630 -8.8630 -8.7907 -8.7907 -8.7907 -8.7907 -2.7518 -2.7518 -0.8204 -0.8204 -0.8204 -0.8204 -0.8131 -0.8131 1.3356 1.3356 1.3440 1.3440 1.3440 1.3440 4.4320 4.4320 4.4492 4.4492 4.4492 4.4492 4.5722 4.5722 4.5722 4.5722 6.1303 6.1303 6.1531 6.1531 6.2003 6.2003 6.2003 6.2003 7.1735 7.1735 7.4929 7.4929 7.5316 7.5316 7.5316 7.5316 8.8860 8.8860 8.9075 8.9075 8.9075 8.9075 10.1272 10.1272 10.1272 10.1272 10.1452 10.1452 10.2947 10.2947 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 ( 9254 PWs) bands (ev): -27.1767 -27.1767 -27.1614 -27.1614 -27.1541 -27.1541 -27.1521 -27.1521 -10.0604 -10.0595 -10.0536 -10.0527 -10.0269 -10.0261 -9.9603 -9.9603 -8.9966 -8.9837 -8.9735 -8.9668 -8.9615 -8.9220 -8.9079 -8.8964 -8.8840 -8.8597 -8.8486 -8.8377 -8.8213 -8.8011 -8.7972 -8.7912 -2.5677 -2.5677 -1.4754 -1.4739 -0.6952 -0.6920 -0.1089 -0.1011 0.3843 0.3853 1.1733 1.1762 2.4329 2.4375 4.1066 4.1255 4.1774 4.1921 4.4703 4.4830 4.5890 4.5976 4.8499 4.8557 5.8290 5.8332 6.1987 6.2200 6.2404 6.2721 6.3904 6.4111 6.5087 6.5110 6.9909 7.0053 7.6432 7.6812 8.4226 8.4251 8.6366 8.6451 9.2175 9.2215 9.7338 9.7423 9.9226 9.9246 9.9394 9.9493 10.0159 10.0172 10.3724 10.3824 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 0.9991 0.9989 0.0002 0.0001 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 ( 9242 PWs) bands (ev): -27.1697 -27.1697 -27.1697 -27.1697 -27.1524 -27.1524 -27.1524 -27.1524 -10.0601 -10.0601 -10.0586 -10.0586 -9.9932 -9.9932 -9.9929 -9.9929 -8.9919 -8.9919 -8.9791 -8.9791 -8.9368 -8.9368 -8.8888 -8.8888 -8.8695 -8.8695 -8.8411 -8.8411 -8.8157 -8.8157 -8.8057 -8.8057 -2.0897 -2.0897 -2.0895 -2.0895 -0.3041 -0.3041 -0.3009 -0.3009 0.6292 0.6292 0.6360 0.6360 3.4695 3.4695 3.4756 3.4756 4.1770 4.1770 4.1965 4.1965 4.7434 4.7434 4.7507 4.7507 6.1037 6.1037 6.1137 6.1137 6.2654 6.2654 6.2662 6.2662 6.5240 6.5240 6.5299 6.5299 8.0744 8.0744 8.0876 8.0876 8.9937 8.9937 8.9987 8.9987 10.2178 10.2178 10.2232 10.2232 10.3911 10.3911 10.3953 10.3953 10.6936 10.7058 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 ( 9294 PWs) bands (ev): -27.1743 -27.1743 -27.1629 -27.1629 -27.1550 -27.1550 -27.1520 -27.1520 -10.0610 -10.0597 -10.0498 -10.0469 -10.0245 -10.0223 -9.9728 -9.9727 -8.9928 -8.9896 -8.9825 -8.9556 -8.9464 -8.9306 -8.9033 -8.9001 -8.8960 -8.8693 -8.8425 -8.8347 -8.8312 -8.8078 -8.7879 -8.7856 -2.3976 -2.3975 -1.5545 -1.5498 -0.8722 -0.8662 -0.0599 -0.0571 0.3281 0.3299 1.3335 1.3344 2.5939 2.5989 3.9399 3.9464 3.9733 3.9812 4.4660 4.4739 4.5188 4.5273 4.9389 4.9399 5.7316 5.7395 6.2186 6.2334 6.3116 6.3220 6.4243 6.4395 6.6582 6.6728 7.2274 7.2459 7.5614 7.5815 8.1788 8.1853 8.6184 8.6267 9.3171 9.3176 9.7759 9.7858 9.8616 9.8670 9.8699 9.8767 10.3841 10.3857 10.5238 10.5256 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 0.0006 0.0003 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 ( 9278 PWs) bands (ev): -27.1685 -27.1685 -27.1685 -27.1685 -27.1536 -27.1536 -27.1536 -27.1536 -10.0552 -10.0552 -10.0531 -10.0531 -10.0020 -10.0020 -9.9995 -9.9995 -8.9921 -8.9921 -8.9638 -8.9638 -8.9444 -8.9444 -8.8988 -8.8988 -8.8828 -8.8828 -8.8576 -8.8576 -8.8048 -8.8048 -8.7869 -8.7869 -1.9702 -1.9702 -1.9683 -1.9683 -0.6271 -0.6271 -0.6248 -0.6248 0.9843 0.9843 0.9879 0.9879 3.1986 3.1986 3.2057 3.2057 4.1445 4.1445 4.1556 4.1556 4.7164 4.7164 4.7200 4.7200 6.0863 6.0863 6.0979 6.0979 6.4641 6.4641 6.4740 6.4740 6.9860 6.9860 7.0013 7.0013 7.6963 7.6963 7.7039 7.7039 9.0280 9.0280 9.0328 9.0328 9.8960 9.8960 9.9094 9.9094 10.0553 10.0553 10.0606 10.0606 10.6434 10.6442 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 ( 9300 PWs) bands (ev): -27.1671 -27.1671 -27.1671 -27.1671 -27.1550 -27.1550 -27.1550 -27.1550 -10.0468 -10.0468 -10.0468 -10.0468 -10.0106 -10.0106 -10.0106 -10.0106 -8.9745 -8.9745 -8.9745 -8.9745 -8.9297 -8.9297 -8.9297 -8.9297 -8.8778 -8.8778 -8.8778 -8.8778 -8.7849 -8.7849 -8.7849 -8.7849 -1.8026 -1.8026 -1.8026 -1.8026 -0.9251 -0.9251 -0.9251 -0.9251 1.3296 1.3296 1.3296 1.3296 2.8775 2.8775 2.8775 2.8775 4.2813 4.2813 4.2813 4.2813 4.4305 4.4305 4.4305 4.4305 6.5923 6.5923 6.5923 6.5923 6.6276 6.6276 6.6276 6.6276 6.9526 6.9526 6.9526 6.9526 7.6761 7.6761 7.6761 7.6761 9.0216 9.0216 9.0216 9.0216 9.4310 9.4310 9.4310 9.4310 9.5589 9.5589 9.5589 9.5589 10.3300 10.3300 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 ( 9273 PWs) bands (ev): -27.1722 -27.1722 -27.1632 -27.1632 -27.1561 -27.1560 -27.1527 -27.1527 -10.0586 -10.0573 -10.0473 -10.0412 -10.0266 -10.0216 -9.9837 -9.9835 -8.9922 -8.9912 -8.9801 -8.9730 -8.9245 -8.9170 -8.9085 -8.9083 -8.9050 -8.8686 -8.8658 -8.8398 -8.8116 -8.8026 -8.7934 -8.7799 -2.2396 -2.2395 -1.5542 -1.5456 -0.9987 -0.9865 -0.3415 -0.3394 0.6103 0.6119 1.4175 1.4185 2.5814 2.5861 3.5591 3.5615 3.9872 3.9917 4.5228 4.5326 4.7140 4.7269 5.1287 5.1327 5.4532 5.4701 6.1495 6.1607 6.5285 6.5524 6.5527 6.5609 6.9440 6.9542 6.9620 6.9718 7.2599 7.2834 8.2856 8.2911 8.8116 8.8240 9.3344 9.3418 9.5760 9.5894 9.7820 9.7926 9.8005 9.8020 9.9982 10.0020 10.1745 10.1760 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 ( 9290 PWs) bands (ev): -27.1671 -27.1671 -27.1671 -27.1671 -27.1550 -27.1550 -27.1550 -27.1550 -10.0512 -10.0512 -10.0484 -10.0484 -10.0095 -10.0095 -10.0059 -10.0059 -8.9937 -8.9937 -8.9727 -8.9727 -8.9262 -8.9262 -8.9077 -8.9077 -8.8959 -8.8959 -8.8473 -8.8473 -8.8083 -8.8083 -8.7817 -8.7817 -1.8529 -1.8529 -1.8497 -1.8497 -0.8110 -0.8110 -0.8059 -0.8059 1.1585 1.1585 1.1604 1.1604 2.8874 2.8874 2.8916 2.8916 4.2834 4.2834 4.2911 4.2911 4.9783 4.9783 4.9819 4.9819 5.9037 5.9037 5.9132 5.9132 6.5437 6.5437 6.5526 6.5526 6.9795 6.9795 6.9866 6.9866 7.6280 7.6280 7.6417 7.6417 9.1129 9.1129 9.1221 9.1221 9.5116 9.5116 9.5252 9.5252 9.8734 9.8734 9.8868 9.8868 10.3154 10.3156 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 ( 9280 PWs) bands (ev): -27.1653 -27.1653 -27.1653 -27.1653 -27.1568 -27.1568 -27.1568 -27.1568 -10.0445 -10.0445 -10.0417 -10.0417 -10.0187 -10.0187 -10.0151 -10.0151 -8.9987 -8.9987 -8.9617 -8.9617 -8.9413 -8.9413 -8.9132 -8.9132 -8.8850 -8.8850 -8.8518 -8.8518 -8.8044 -8.8044 -8.7798 -8.7798 -1.6799 -1.6799 -1.6770 -1.6770 -1.0447 -1.0447 -1.0403 -1.0403 1.4091 1.4091 1.4131 1.4131 2.5117 2.5117 2.5159 2.5159 4.7091 4.7091 4.7117 4.7117 4.7328 4.7328 4.7368 4.7368 6.3321 6.3321 6.3409 6.3409 6.4164 6.4164 6.4180 6.4180 6.8175 6.8175 6.8227 6.8227 7.4628 7.4628 7.4746 7.4746 9.2583 9.2583 9.2639 9.2639 9.3506 9.3506 9.3637 9.3637 9.4592 9.4592 9.4700 9.4700 10.2238 10.2266 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 ( 9328 PWs) bands (ev): -27.1610 -27.1610 -27.1610 -27.1610 -27.1610 -27.1610 -27.1610 -27.1610 -10.0336 -10.0336 -10.0336 -10.0336 -10.0336 -10.0336 -10.0245 -10.0245 -9.0111 -9.0111 -8.9423 -8.9423 -8.9423 -8.9423 -8.9423 -8.9423 -8.8395 -8.8395 -8.8395 -8.8395 -8.8395 -8.8395 -8.7810 -8.7810 -1.3654 -1.3654 -1.3654 -1.3654 -1.3654 -1.3654 -1.3555 -1.3555 1.8399 1.8399 1.8499 1.8499 1.8499 1.8499 1.8499 1.8499 5.1971 5.1971 5.1971 5.1971 5.1971 5.1971 5.2156 5.2156 6.0965 6.0965 6.1166 6.1166 6.1166 6.1166 6.1166 6.1166 6.8096 6.8096 6.8333 6.8333 6.8333 6.8333 6.8333 6.8333 9.3914 9.3914 9.3914 9.3914 9.3914 9.3914 9.4139 9.4139 9.7875 9.7875 9.7875 9.7875 9.7875 9.7875 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 8.5173 ev ! total energy = -372.50764528 Ry Harris-Foulkes estimate = -372.50764528 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -37.74254034 Ry hartree contribution = 46.31393220 Ry xc contribution = -122.88589394 Ry ewald contribution = -258.19313995 Ry smearing contrib. (-TS) = -0.00000325 Ry convergence has been achieved in 8 iterations Writing output data file SrSi2.save init_run : 5.93s CPU 3.26s WALL ( 1 calls) electrons : 98.29s CPU 63.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.62s CPU 2.48s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 77.69s CPU 52.19s WALL ( 9 calls) sum_band : 15.44s CPU 8.23s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.05s WALL ( 9 calls) newd : 5.32s CPU 2.75s WALL ( 9 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 190 calls) cegterg : 74.69s CPU 50.64s WALL ( 90 calls) Called by sum_band: sum_band:bec : 4.04s CPU 2.06s WALL ( 90 calls) addusdens : 0.99s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 52.39s CPU 31.77s WALL ( 489 calls) s_psi : 4.56s CPU 2.80s WALL ( 489 calls) g_psi : 0.03s CPU 0.02s WALL ( 389 calls) cdiaghg : 16.62s CPU 14.46s WALL ( 469 calls) cegterg:over : 1.89s CPU 1.54s WALL ( 389 calls) cegterg:upda : 1.48s CPU 1.03s WALL ( 389 calls) cegterg:last : 0.27s CPU 0.27s WALL ( 90 calls) cdiaghg:chol : 0.63s CPU 0.56s WALL ( 469 calls) cdiaghg:inve : 0.40s CPU 0.38s WALL ( 469 calls) cdiaghg:para : 1.06s CPU 0.91s WALL ( 938 calls) Called by h_psi: h_psi:vloc : 43.07s CPU 26.06s WALL ( 489 calls) h_psi:vnl : 9.26s CPU 5.66s WALL ( 489 calls) add_vuspsi : 5.36s CPU 3.25s WALL ( 489 calls) General routines calbec : 5.61s CPU 3.27s WALL ( 579 calls) fft : 0.55s CPU 0.29s WALL ( 273 calls) ffts : 0.10s CPU 0.06s WALL ( 72 calls) fftw : 50.02s CPU 29.76s WALL ( 107480 calls) interpolate : 0.20s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 36.66s CPU 22.07s WALL ( 107825 calls) PWSCF : 1m49.49s CPU 1m13.08s WALL This run was terminated on: 20:19:57 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=