Program PWSCF v.6.3MaX starts on 16May2019 at 9:36:38 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 12 processor cores Number of MPI processes: 12 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 Si.pbe-mt_fhi.UPF: wavefunction(s) 4f 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: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 275 275 77 10525 10525 1572 Max 276 276 78 10528 10528 1577 Sum 3307 3307 931 126309 126309 18883 bravais-lattice index = 2 lattice parameter (alat) = 28.3459 a.u. unit-cell volume = 5693.9140 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 28.345903 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-mt_fhi.UPF MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 495 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) 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) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -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 ) ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -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) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 -1 0 ) ( -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) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 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) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -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 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 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 -1 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -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 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -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) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 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) = ( 0 0 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -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 -1 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 0 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) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 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 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 60 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375 k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375 k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375 k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375 k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375 k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375 k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375 k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375 k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750 k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750 k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750 k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750 k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750 k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750 k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375 k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750 k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750 k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750 k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750 k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750 k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375 k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750 k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750 k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750 k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750 k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375 k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750 k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750 k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375 k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750 k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375 k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375 k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375 k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375 k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375 k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375 k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375 k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750 k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750 k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750 k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750 k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375 k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750 k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750 k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750 k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375 k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750 k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375 k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375 k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375 k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375 k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375 k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750 k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750 k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375 k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375 k( 5) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0234375 k( 6) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0234375 k( 7) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0234375 k( 8) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0234375 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750 k( 12) = ( 0.0625000 0.1875000 -0.4375000), wk = 0.0468750 k( 13) = ( 0.0625000 0.1875000 -0.3125000), wk = 0.0468750 k( 14) = ( 0.0625000 0.1875000 -0.1875000), wk = 0.0468750 k( 15) = ( 0.0625000 0.1875000 -0.0625000), wk = 0.0468750 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750 k( 18) = ( 0.0625000 0.3125000 -0.4375000), wk = 0.0468750 k( 19) = ( 0.0625000 0.3125000 -0.3125000), wk = 0.0468750 k( 20) = ( 0.0625000 0.3125000 -0.1875000), wk = 0.0468750 k( 21) = ( 0.0625000 0.3125000 -0.0625000), wk = 0.0468750 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375 k( 23) = ( 0.0625000 0.4375000 -0.4375000), wk = 0.0468750 k( 24) = ( 0.0625000 0.4375000 -0.3125000), wk = 0.0468750 k( 25) = ( 0.0625000 0.4375000 -0.1875000), wk = 0.0468750 k( 26) = ( 0.0625000 0.4375000 -0.0625000), wk = 0.0468750 k( 27) = ( 0.0625000 -0.4375000 -0.4375000), wk = 0.0234375 k( 28) = ( 0.0625000 -0.4375000 -0.3125000), wk = 0.0468750 k( 29) = ( 0.0625000 -0.4375000 -0.1875000), wk = 0.0468750 k( 30) = ( 0.0625000 -0.3125000 -0.3125000), wk = 0.0234375 k( 31) = ( 0.0625000 -0.3125000 -0.1875000), wk = 0.0468750 k( 32) = ( 0.0625000 -0.1875000 -0.1875000), wk = 0.0234375 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375 k( 36) = ( 0.1875000 0.1875000 -0.4375000), wk = 0.0234375 k( 37) = ( 0.1875000 0.1875000 -0.3125000), wk = 0.0234375 k( 38) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0234375 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750 k( 41) = ( 0.1875000 0.3125000 -0.4375000), wk = 0.0468750 k( 42) = ( 0.1875000 0.3125000 -0.3125000), wk = 0.0468750 k( 43) = ( 0.1875000 0.3125000 -0.1875000), wk = 0.0468750 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375 k( 45) = ( 0.1875000 0.4375000 -0.4375000), wk = 0.0468750 k( 46) = ( 0.1875000 0.4375000 -0.3125000), wk = 0.0468750 k( 47) = ( 0.1875000 0.4375000 -0.1875000), wk = 0.0468750 k( 48) = ( 0.1875000 -0.4375000 -0.4375000), wk = 0.0234375 k( 49) = ( 0.1875000 -0.4375000 -0.3125000), wk = 0.0468750 k( 50) = ( 0.1875000 -0.3125000 -0.3125000), wk = 0.0234375 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375 k( 53) = ( 0.3125000 0.3125000 -0.4375000), wk = 0.0234375 k( 54) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0234375 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375 k( 56) = ( 0.3125000 0.4375000 -0.4375000), wk = 0.0468750 k( 57) = ( 0.3125000 0.4375000 -0.3125000), wk = 0.0468750 k( 58) = ( 0.3125000 -0.4375000 -0.4375000), wk = 0.0234375 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 60) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0234375 Dense grid: 126309 G-vectors FFT dimensions: ( 72, 72, 72) Dynamical RAM for wfc: 0.16 MB Dynamical RAM for wfc (w. buffer): 9.80 MB Dynamical RAM for str. fact: 0.16 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.44 MB Dynamical RAM for qrad: 1.58 MB Dynamical RAM for rho,v,vnew: 1.19 MB Dynamical RAM for rhoin: 0.40 MB Dynamical RAM for rho*nmix: 2.57 MB Dynamical RAM for G-vectors: 0.68 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.64 MB Dynamical RAM for hpsi: 0.64 MB Dynamical RAM for wfcinit/wfcrot: 1.31 MB Estimated static dynamical RAM per process > 18.34 MB Estimated max dynamical RAM per process > 19.65 MB Estimated total dynamical RAM > 235.76 MB Initial potential from superposition of free atoms starting charge 7.99859, renormalised to 8.00000 negative rho (up, down): 9.000E-05 0.000E+00 Starting wfcs are 32 randomized atomic wfcs total cpu time spent up to now is 2.0 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 3.0 negative rho (up, down): 2.632E-06 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -14.98184265 Ry Harris-Foulkes estimate = -14.98210445 Ry estimated scf accuracy < 0.00104451 Ry iteration # 2 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -14.98199440 Ry Harris-Foulkes estimate = -14.98193804 Ry estimated scf accuracy < 0.00008566 Ry iteration # 3 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -14.98202291 Ry Harris-Foulkes estimate = -14.98200827 Ry estimated scf accuracy < 0.00000727 Ry iteration # 4 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.8 secs total energy = -14.98202412 Ry Harris-Foulkes estimate = -14.98202389 Ry estimated scf accuracy < 0.00000017 Ry iteration # 5 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k =-0.0625 0.0625 0.0625 ( 15794 PWs) 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-3.5778 -3.5414 -3.5323 occupation numbers 1.0000 1.0000 0.9968 0.9335 0.0476 0.0000 0.0000 0.0000 k = 0.3125-0.3125 0.9375 ( 15800 PWs) bands (ev): -10.3540 -10.3504 -3.6822 -3.6728 -3.6274 -3.5889 -3.5367 -3.5298 occupation numbers 1.0000 1.0000 0.9986 0.9775 0.0033 0.0000 0.0000 0.0000 k =-0.3125 0.5625 0.3125 ( 15803 PWs) bands (ev): -10.3564 -10.3481 -3.6716 -3.6673 -3.6472 -3.5676 -3.5421 -3.5397 occupation numbers 1.0000 1.0000 0.9700 0.9238 0.2557 0.0000 0.0000 0.0000 k = 0.5625-0.3125 1.1875 ( 15783 PWs) bands (ev): -10.3552 -10.3491 -3.6784 -3.6702 -3.6370 -3.5784 -3.5394 -3.5333 occupation numbers 1.0000 1.0000 0.9952 0.9584 0.0429 0.0000 0.0000 0.0000 k = 0.4375-0.1875 1.0625 ( 15795 PWs) bands (ev): -10.3537 -10.3507 -3.6818 -3.6748 -3.6234 -3.5927 -3.5351 -3.5300 occupation numbers 1.0000 1.0000 0.9983 0.9868 0.0009 0.0000 0.0000 0.0000 k =-0.3125-1.1875 0.3125 ( 15783 PWs) bands (ev): -10.3546 -10.3497 -3.6803 -3.6718 -3.6325 -3.5834 -3.5377 -3.5316 occupation numbers 1.0000 1.0000 0.9973 0.9712 0.0146 0.0000 0.0000 0.0000 k =-0.4375 0.4375 0.4375 ( 15805 PWs) bands (ev): -10.3564 -10.3480 -3.6649 -3.6649 -3.6592 -3.5577 -3.5445 -3.5445 occupation numbers 1.0000 1.0000 0.8812 0.8812 0.7221 0.0000 0.0000 0.0000 k = 0.4375-0.4375 1.3125 ( 15775 PWs) bands (ev): -10.3557 -10.3486 -3.6740 -3.6668 -3.6480 -3.5673 -3.5425 -3.5375 occupation numbers 1.0000 1.0000 0.9836 0.9172 0.2833 0.0000 0.0000 0.0000 the Fermi energy is -3.6535 ev ! total energy = -14.98202415 Ry Harris-Foulkes estimate = -14.98202418 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.90387503 Ry hartree contribution = 5.91465958 Ry xc contribution = -3.91109471 Ry ewald contribution = -6.08121525 Ry smearing contrib. (-TS) = -0.00049875 Ry convergence has been achieved in 5 iterations Writing output data file SI.save/ init_run : 1.84s CPU 1.92s WALL ( 1 calls) electrons : 9.29s CPU 9.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.74s WALL ( 1 calls) wfcinit:atom : 0.02s CPU 0.04s WALL ( 60 calls) wfcinit:wfcr : 1.52s CPU 1.58s WALL ( 60 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) hinit0 : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 7.83s CPU 8.03s WALL ( 6 calls) sum_band : 1.37s CPU 1.37s WALL ( 6 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 6 calls) v_h : 0.00s CPU 0.01s WALL ( 6 calls) v_xc : 0.08s CPU 0.09s WALL ( 6 calls) mix_rho : 0.02s CPU 0.02s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.37s WALL ( 780 calls) cegterg : 7.18s CPU 7.38s WALL ( 360 calls) Called by sum_band: Called by *egterg: h_psi : 7.50s CPU 7.68s WALL ( 1198 calls) g_psi : 0.03s CPU 0.06s WALL ( 778 calls) cdiaghg : 0.65s CPU 0.63s WALL ( 1078 calls) cegterg:over : 0.18s CPU 0.19s WALL ( 778 calls) cegterg:upda : 0.14s CPU 0.18s WALL ( 778 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 360 calls) cdiaghg:chol : 0.09s CPU 0.07s WALL ( 1078 calls) cdiaghg:inve : 0.01s CPU 0.02s WALL ( 1078 calls) cdiaghg:para : 0.09s CPU 0.07s WALL ( 2156 calls) Called by h_psi: h_psi:pot : 7.44s CPU 7.61s WALL ( 1198 calls) h_psi:calbec : 0.20s CPU 0.22s WALL ( 1198 calls) vloc_psi : 7.07s CPU 7.26s WALL ( 1198 calls) add_vuspsi : 0.15s CPU 0.12s WALL ( 1198 calls) General routines calbec : 0.20s CPU 0.22s WALL ( 1198 calls) fft : 0.06s CPU 0.06s WALL ( 61 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 7.22s CPU 7.39s WALL ( 21606 calls) Parallel routines fft_scatt_xy : 0.80s CPU 0.91s WALL ( 21673 calls) fft_scatt_yz : 2.26s CPU 2.21s WALL ( 21673 calls) PWSCF : 11.29s CPU 12.02s WALL This run was terminated on: 9:36:50 16May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=