Program PWSCF v.5.4.0 starts on 30Nov2017 at 17:17:29 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from relax.in Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( -0.0000 0.3333 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 418 208 57 37012 13057 1843 Max 419 209 58 37019 13093 1848 Sum 6697 3343 913 592249 209247 29509 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine sym_rho_init_shell (4): lone vector %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... bravais-lattice index = 0 lattice parameter (alat) = 14.2380 a.u. unit-cell volume = 3335.6591 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 43 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 200 celldm(1)= 14.237992 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 0.866025 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.334458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( -1.000000 0.577350 0.000000 ) b(3) = ( 0.000000 0.000000 0.749368 ) PseudoPot. # 1 for B read from file: /home/manoar/pseudo_potential/B.pbe-n-van_ak.UPF MD5 check sum: 44325abe75095cf951b0d625b71cdc45 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 781 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 PseudoPot. # 2 for N read from file: /home/manoar/pseudo_potential/N.pbe-van_ak.UPF MD5 check sum: 1179dd96bccda41bd78de041b702c012 Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential B 3.00 10.81000 B ( 1.00) N 5.00 14.00000 N ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 N tau( 2) = ( 0.0000000 0.1924501 0.0000000 ) 3 B tau( 3) = ( -0.1666667 0.2886752 0.0000000 ) 4 N tau( 4) = ( -0.1666667 0.4811253 0.0000000 ) 5 B tau( 5) = ( -0.3333333 0.5773503 0.0000000 ) 6 N tau( 6) = ( -0.3333333 0.7698004 0.0000000 ) 7 B tau( 7) = ( 0.1666667 0.2886752 0.0000000 ) 8 N tau( 8) = ( 0.1666667 0.4811253 0.0000000 ) 9 B tau( 9) = ( 0.0000000 0.5773503 0.0000000 ) 10 N tau( 10) = ( 0.0000000 0.7698004 0.0000000 ) 11 B tau( 11) = ( -0.1666667 0.8660255 0.0000000 ) 12 N tau( 12) = ( -0.1666667 1.0584756 0.0000000 ) 13 B tau( 13) = ( 0.3333333 0.5773503 0.0000000 ) 14 N tau( 14) = ( 0.3333333 0.7698004 0.0000000 ) 15 B tau( 15) = ( 0.1666667 0.8660255 0.0000000 ) 16 N tau( 16) = ( 0.1666667 1.0584756 0.0000000 ) 17 B tau( 17) = ( 0.0000000 1.1547007 0.0000000 ) 18 N tau( 18) = ( 0.0000000 1.3471508 0.0000000 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( -0.1000000 0.0577350 0.0000000), wk = 0.1200000 k( 3) = ( -0.2000000 0.1154700 0.0000000), wk = 0.1200000 k( 4) = ( -0.3000000 0.1732051 0.0000000), wk = 0.1200000 k( 5) = ( -0.4000001 0.2309401 0.0000000), wk = 0.1200000 k( 6) = ( 0.5000001 -0.2886751 0.0000000), wk = 0.0600000 k( 7) = ( -0.1000000 0.1732051 0.0000000), wk = 0.1200000 k( 8) = ( -0.2000000 0.2309401 0.0000000), wk = 0.2400000 k( 9) = ( -0.3000000 0.2886751 0.0000000), wk = 0.2400000 k( 10) = ( 0.6000001 -0.2309401 0.0000000), wk = 0.2400000 k( 11) = ( -0.2000000 0.3464101 0.0000000), wk = 0.1200000 k( 12) = ( 0.7000001 -0.1732051 0.0000000), wk = 0.2400000 k( 13) = ( 0.6000001 -0.1154700 0.0000000), wk = 0.1200000 k( 14) = ( 0.7000001 -0.0577350 0.0000000), wk = 0.1200000 Dense grid: 592249 G-vectors FFT dimensions: ( 100, 100, 135) Smooth grid: 209247 G-vectors FFT dimensions: ( 72, 72, 96) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine sym_rho_init_shell (3): lone vector %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 1638, 43) NL pseudopotentials 3.60 Mb ( 1638, 144) Each V/rho on FFT grid 1.37 Mb ( 90000) Each G-vector array 0.28 Mb ( 37019) G-vector shells 0.13 Mb ( 17629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.30 Mb ( 1638, 172) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.09 Mb ( 144, 43) Arrays for rho mixing 10.99 Mb ( 90000, 8)