Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:33: 8 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 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 50 50 14 1604 1604 246 Max 51 51 15 1610 1610 251 Sum 1801 1801 517 57873 57873 8925 bravais-lattice index = 14 lattice parameter (alat) = 11.3822 a.u. unit-cell volume = 1474.6140 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 11.382198 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 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 As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (18 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -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 = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -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 = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 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 = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -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 = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -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 = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 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 = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 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 = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -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 = 17 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 inv. 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 T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 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 = 0.0937500 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 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 57873 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 432, 68) NL pseudopotentials 0.82 Mb ( 216, 248) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1610) G-vector shells 0.00 Mb ( 386) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 432, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.51 Mb ( 248, 2, 68) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 55.99598, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 29.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 7.6 secs total energy = -209.29338505 Ry Harris-Foulkes estimate = -209.31031661 Ry estimated scf accuracy < 0.11715295 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.5 secs total energy = -209.29515529 Ry Harris-Foulkes estimate = -209.29590648 Ry estimated scf accuracy < 0.00739056 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 6.5 total cpu time spent up to now is 12.3 secs total energy = -209.29558370 Ry Harris-Foulkes estimate = -209.29560613 Ry estimated scf accuracy < 0.00005625 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.5 total cpu time spent up to now is 15.9 secs total energy = -209.29563094 Ry Harris-Foulkes estimate = -209.29563963 Ry estimated scf accuracy < 0.00001563 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.7 total cpu time spent up to now is 18.5 secs total energy = -209.29563475 Ry Harris-Foulkes estimate = -209.29563519 Ry estimated scf accuracy < 0.00000079 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.0 secs total energy = -209.29563499 Ry Harris-Foulkes estimate = -209.29563500 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 2.7 total cpu time spent up to now is 23.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7153 PWs) bands (ev): -6.1291 -6.1291 -3.4589 -3.4589 -3.4589 -3.4589 -3.4556 -3.4556 -1.9805 -1.9805 -1.9805 -1.9805 -1.9781 -1.9781 -0.5875 -0.5875 0.6443 0.6443 0.6886 0.6886 0.6886 0.6886 2.8654 2.8654 2.9244 2.9244 2.9244 2.9244 3.4836 3.4836 3.4836 3.4836 3.9523 3.9523 4.4656 4.4656 4.5067 4.5067 4.5067 4.5067 5.6871 5.6871 5.7471 5.7471 5.7471 5.7471 7.9001 7.9001 7.9297 7.9297 7.9297 7.9297 9.1084 9.1084 9.1084 9.1084 9.6007 9.6007 10.1427 10.1427 11.5545 11.5545 11.5719 11.5719 11.5719 11.5719 12.7166 12.7166 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 0.7572 0.7572 0.7572 0.7572 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 ( 7220 PWs) bands (ev): -5.9026 -5.9026 -4.2358 -4.2358 -3.3460 -3.3460 -3.3328 -3.3328 -1.9620 -1.9620 -1.8471 -1.8471 -1.5642 -1.5642 -1.1351 -1.1351 0.2926 0.2926 0.5517 0.5517 1.1492 1.1492 2.6945 2.6945 2.7336 2.7336 3.1231 3.1231 3.3812 3.3812 3.5391 3.5391 4.3733 4.3733 4.8612 4.8612 5.0413 5.0413 5.3291 5.3291 5.5023 5.5023 5.5852 5.5852 6.3335 6.3335 7.4193 7.4193 7.4666 7.4666 8.2073 8.2073 8.6324 8.6324 9.1212 9.1212 9.5115 9.5115 10.6825 10.6825 10.8234 10.8234 11.3402 11.3402 11.5582 11.5582 12.0433 12.0433 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 0.5493 0.5493 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 ( 7256 PWs) bands (ev): -5.2411 -5.2411 -5.2411 -5.2411 -3.1909 -3.1909 -3.1909 -3.1909 -1.7997 -1.7997 -1.7997 -1.7997 -1.5644 -1.5644 -1.5644 -1.5644 0.2022 0.2022 0.2022 0.2022 1.8913 1.8913 1.8913 1.8913 3.2523 3.2523 3.2523 3.2523 3.7843 3.7843 3.7843 3.7843 4.3697 4.3697 4.3697 4.3697 5.4966 5.4966 5.4966 5.4966 5.9869 5.9869 5.9869 5.9869 7.0908 7.0908 7.0908 7.0908 7.3113 7.3113 7.3113 7.3113 9.1588 9.1588 9.1588 9.1588 10.0360 10.0360 10.0360 10.0360 10.2520 10.2520 10.2520 10.2520 11.6591 11.6591 11.6591 11.6591 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 0.0713 0.0713 0.0713 0.0713 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 ( 7275 PWs) bands (ev): -5.6783 -5.6783 -4.0523 -4.0523 -4.0468 -4.0468 -3.3104 -3.3104 -1.9637 -1.9637 -1.9201 -1.9201 -1.4828 -1.4828 -1.3797 -1.3797 0.6270 0.6270 0.7384 0.7384 1.0665 1.0665 2.1587 2.1587 3.0095 3.0095 3.1327 3.1327 3.3608 3.3608 4.1942 4.1942 4.4330 4.4330 4.6261 4.6261 5.5614 5.5614 5.9305 5.9305 5.9820 5.9820 6.3325 6.3325 6.3836 6.3836 6.9446 6.9446 7.2247 7.2247 7.7976 7.7976 8.0082 8.0082 8.5662 8.5662 9.7557 9.7557 10.2544 10.2544 10.3313 10.3313 11.0363 11.0363 11.6412 11.6412 11.8005 11.8005 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 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 ( 7312 PWs) bands (ev): -5.0254 -5.0254 -5.0254 -5.0254 -3.5904 -3.5904 -3.5904 -3.5904 -1.9603 -1.9603 -1.9603 -1.9603 -1.6008 -1.6008 -1.6008 -1.6008 0.9119 0.9119 0.9119 0.9119 1.4121 1.4121 1.4121 1.4121 3.0584 3.0584 3.0584 3.0584 4.1640 4.1640 4.1640 4.1640 5.1549 5.1549 5.1549 5.1549 5.6860 5.6860 5.6860 5.6860 6.5036 6.5036 6.5036 6.5036 6.8357 6.8357 6.8357 6.8357 6.9004 6.9004 6.9004 6.9004 7.8538 7.8538 7.8538 7.8538 10.2009 10.2009 10.2009 10.2009 10.3395 10.3395 10.3395 10.3395 11.4950 11.4951 11.4952 11.4954 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 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 ( 7248 PWs) bands (ev): -4.4120 -4.4120 -4.4120 -4.4120 -4.4114 -4.4114 -4.4114 -4.4114 -1.7930 -1.7930 -1.7930 -1.7930 -1.7912 -1.7912 -1.7912 -1.7912 1.1439 1.1439 1.1439 1.1439 1.1656 1.1656 1.1656 1.1656 4.1126 4.1126 4.1126 4.1126 4.1389 4.1389 4.1389 4.1389 5.2975 5.2975 5.2975 5.2975 5.2991 5.2991 5.2991 5.2991 6.4897 6.4897 6.4897 6.4897 6.5460 6.5460 6.5460 6.5460 7.5274 7.5274 7.5274 7.5274 7.5697 7.5697 7.5697 7.5697 9.8024 9.8024 9.8024 9.8024 9.8081 9.8081 9.8081 9.8081 11.1474 11.1474 11.1474 11.1474 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 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 ( 7256 PWs) bands (ev): -5.4568 -5.4568 -3.9051 -3.9051 -3.8821 -3.8821 -3.8804 -3.8804 -2.1361 -2.1361 -2.1357 -2.1357 -1.9057 -1.9057 -1.3705 -1.3705 0.9803 0.9803 0.9923 0.9923 1.5580 1.5580 1.8368 1.8368 3.5486 3.5486 3.6670 3.6670 3.7166 3.7166 3.9205 3.9205 3.9689 3.9689 5.3189 5.3189 5.3303 5.3303 5.3676 5.3676 6.5979 6.5979 6.7290 6.7290 6.7379 6.7379 6.9605 6.9605 7.0950 7.0950 7.1088 7.1088 8.2729 8.2729 8.3070 8.3070 9.1188 9.1188 9.7191 9.7191 10.4460 10.4460 10.4829 10.4829 10.5737 10.5737 11.5911 11.5911 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 0.5927 0.5927 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 ( 7296 PWs) bands (ev): -4.8166 -4.8166 -4.8163 -4.8163 -3.6515 -3.6515 -3.6504 -3.6504 -2.5262 -2.5262 -2.5255 -2.5255 -1.7159 -1.7159 -1.7147 -1.7147 1.3688 1.3688 1.3768 1.3768 1.6508 1.6508 1.6732 1.6732 3.8153 3.8153 3.8284 3.8284 4.4194 4.4194 4.4607 4.4607 4.5542 4.5542 4.5653 4.5653 5.3926 5.3926 5.3970 5.3970 6.2691 6.2691 6.2796 6.2796 6.7207 6.7207 6.7342 6.7342 7.3771 7.3771 7.3940 7.3940 7.9257 7.9257 7.9463 7.9463 9.3923 9.3923 9.3967 9.3967 10.1922 10.1922 10.1955 10.1955 10.6847 10.6847 10.6881 10.6881 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 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 ( 7244 PWs) bands (ev): -4.2388 -4.2388 -4.2388 -4.2388 -4.2386 -4.2386 -4.2375 -4.2375 -2.3537 -2.3537 -2.3534 -2.3534 -2.3530 -2.3530 -2.3524 -2.3524 1.8749 1.8749 1.8936 1.8936 1.9049 1.9049 1.9065 1.9065 4.3556 4.3556 4.3672 4.3672 4.3862 4.3862 4.3948 4.3948 5.3176 5.3176 5.3256 5.3256 5.3352 5.3352 5.3462 5.3462 5.8223 5.8223 5.8482 5.8482 5.8590 5.8590 5.8670 5.8670 7.5512 7.5512 7.5922 7.5922 7.6043 7.6043 7.6676 7.6676 9.2069 9.2069 9.2253 9.2253 9.2303 9.2303 9.2430 9.2430 11.1809 11.1811 11.2208 11.2260 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 0.0022 0.0022 0.0006 0.0006 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7208 PWs) bands (ev): -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.9673 -3.9651 -3.9651 -2.9092 -2.9092 -2.9092 -2.9092 -2.9092 -2.9092 -2.9086 -2.9086 2.6166 2.6166 2.6573 2.6573 2.6573 2.6573 2.6573 2.6573 4.4843 4.4843 4.5405 4.5405 4.5405 4.5405 4.5405 4.5405 5.1874 5.1874 5.1874 5.1874 5.1874 5.1874 5.2657 5.2657 5.8559 5.8559 5.8838 5.8838 5.8838 5.8838 5.8838 5.8838 7.1176 7.1176 7.1176 7.1176 7.1176 7.1176 7.2419 7.2419 8.1954 8.1954 8.1954 8.1954 8.1954 8.1954 8.2136 8.2136 12.5161 12.5163 12.5354 12.5354 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 7312 PWs) bands (ev): -5.0262 -5.0262 -5.0259 -5.0259 -3.5801 -3.5801 -3.5791 -3.5791 -2.1162 -2.1162 -2.1145 -2.1145 -1.3778 -1.3778 -1.3754 -1.3754 0.6139 0.6139 0.6184 0.6184 1.5090 1.5090 1.5529 1.5529 3.5941 3.5941 3.6448 3.6448 4.1196 4.1196 4.1413 4.1413 4.5202 4.5202 4.5231 4.5231 5.4315 5.4315 5.4327 5.4327 6.4374 6.4374 6.5120 6.5120 6.6679 6.6679 6.7119 6.7119 7.5329 7.5329 7.6236 7.6236 8.3318 8.3318 8.3897 8.3897 9.7651 9.7651 9.7963 9.7963 10.3974 10.3974 10.4197 10.4197 10.7899 10.7899 10.7989 10.7989 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 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 9.1239 ev ! total energy = -209.29563499 Ry Harris-Foulkes estimate = -209.29563499 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 51.22524952 Ry hartree contribution = 5.31839726 Ry xc contribution = -117.02902482 Ry ewald contribution = -148.80987127 Ry smearing contrib. (-TS) = -0.00038569 Ry convergence has been achieved in 7 iterations Writing output data file SiAs2.save init_run : 1.08s CPU 1.16s WALL ( 1 calls) electrons : 20.63s CPU 20.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.93s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.38s CPU 17.56s WALL ( 8 calls) sum_band : 2.78s CPU 2.80s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.46s CPU 0.48s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 187 calls) cegterg : 16.37s CPU 16.53s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.46s WALL ( 88 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 11.24s CPU 11.44s WALL ( 383 calls) s_psi : 0.87s CPU 0.92s WALL ( 383 calls) g_psi : 0.02s CPU 0.03s WALL ( 284 calls) cdiaghg : 3.10s CPU 3.12s WALL ( 361 calls) cegterg:over : 0.62s CPU 0.61s WALL ( 284 calls) cegterg:upda : 0.50s CPU 0.51s WALL ( 284 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 88 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 361 calls) cdiaghg:inve : 0.13s CPU 0.12s WALL ( 361 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 722 calls) Called by h_psi: h_psi:vloc : 9.34s CPU 9.44s WALL ( 383 calls) h_psi:vnl : 1.89s CPU 1.97s WALL ( 383 calls) add_vuspsi : 0.96s CPU 1.01s WALL ( 383 calls) General routines calbec : 1.25s CPU 1.28s WALL ( 471 calls) fft : 0.06s CPU 0.04s WALL ( 154 calls) fftw : 10.40s CPU 10.57s WALL ( 79852 calls) Parallel routines fft_scatter : 3.70s CPU 3.67s WALL ( 80006 calls) PWSCF : 23.80s CPU 24.97s WALL This run was terminated on: 19:33:33 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=