#----------------------------------------------------------- acell 42.52 9.4486 6.8596 Bohr # (22.5 5 3.63 Angstrom) , This is a Supercell of the primitive cell , 1 Angstrom = 1.8897259886 Bohr Atomic Unit (a.u.) angdeg 90 90 120 ntypat 3 znucl 5 7 6 natom 41 typat 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 rprim 0.866025403784439 0.5 0.0 #hexagonal primitive vectors #must be -0.866025403784439 0.5 0.0 #specified with high accuracy #to be 0.0 0.0 1.0 #sure that the symmetry is #recognized and preserved in the optimization process xangst 17.500002 1.443374 2.722500 # B Atom, # This is equivalent to xcart but in Angstrom # This is a Supercell of the primitive cell 20.000000 1.443374 2.722500 # B Atom, 18.750000 3.608438 2.722500 # B Atom, 18.750002 0.721685 2.722500 # N Atom, 17.500000 2.886749 2.722500 # N Atom, 20.000000 2.886749 2.722500 # N Atom, 1.250000 0.721685 0.907500 # C Atom, -0.000000 2.886749 0.907500 # C Atom, 3.750000 0.721685 0.907500 # C Atom, 2.500000 2.886749 0.907500 # C Atom, 6.250000 0.721685 0.907500 # C Atom, 5.000000 2.886749 0.907500 # C Atom, 8.750000 0.721685 0.907500 # C Atom, 7.500000 2.886749 0.907500 # C Atom, 11.250000 0.721685 0.907500 # C Atom, 10.000000 2.886749 0.907500 # C Atom, 13.750001 0.721685 0.907500 # C Atom, 12.500001 2.886749 0.907500 # C Atom, 16.250000 0.721685 0.907500 # C Atom, 14.999999 2.886749 0.907500 # C Atom, 18.750002 0.721685 0.907500 # C Atom, 17.500000 2.886749 0.907500 # C Atom, 20.000000 2.886749 0.907500 # C Atom, 0.000000 1.443374 0.907500 # C Atom, -1.250000 3.608438 0.907500 # C Atom, 2.500000 1.443374 0.907500 # C Atom, 1.250000 3.608438 0.907500 # C Atom, 5.000000 1.443374 0.907500 # C Atom, 3.750000 3.608438 0.907500 # C Atom, 7.500000 1.443374 0.907500 # C Atom, 6.250000 3.608438 0.907500 # C Atom, 10.000000 1.443374 0.907500 # C Atom, 8.750000 3.608438 0.907500 # C Atom, 12.500001 1.443374 0.907500 # C Atom, 11.250000 3.608438 0.907500 # C Atom, 15.000001 1.443374 0.907500 # C Atom, 13.750000 3.608438 0.907500 # C Atom, 17.500002 1.443374 0.907500 # C Atom, 16.250002 3.608438 0.907500 # C Atom, 20.000000 1.443374 0.907500 # C Atom, 18.750000 3.608438 0.907500 # C Atom, chksymbreak 1 strprecon 0.1 # Stress reconditioner , for reducing the step of manipulating rprim #----------------------------------------------------------- ecut 60 # 95 # 76 # 61.5 # # ngfft 36 36 36 # Number of Grid points for Fast Fourier Transform. The default is 0 0 0 . ixc 1 ## Previously 3 iscf 1 # 2 # 7 nstep 12 iprcel 21 # 45 nband 88 # 192 ## We increased nband for geeting enough nband for charge balance for the Supercell ## Including Conducting Bands ## Previously nband 24 occopt 1 # 4 tsmear 0.04 # kptopt 1 # ngkpt 36 36 1 # Definition of the k-point grid # ngkpt 3 3 3 # 3x3x3 Monkhorst-Pack grid, c/b=3 # nshiftk 1 # Use one copy of grid only (default) # shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid preserves the hexagonal symmetry of the grid, which would have been otherwise broken by the default choice. kptrlatt -2 2 2 # In cartesian coordinates, this grid is simple cubic, and 2 -2 2 # actually corresponds to the so-called 8x8x8 Monkhorst-Pack grid. 2 2 -2 # It might as well be obtained through the use of # ngkpt, nshiftk and shiftk . # ngfft 50 50 50 diemac 11 #----------------------------------------------------------- getwfk -1 optcell 0 # 9 ionmov 1 # 2 # 3 ntime 12 # 1000 # chkdilatmx == 0 dilatmx 1.10 ecutsm 0.5 eV tolmxf 0.5d-10 # Sets a maximal absolute force tolerance (in hartree/Bohr) below which BFGS structural relaxation iterations will stop. # A value of about 5.0d-5 hartree/Bohr or smaller is suggested (this corresponds to about 2.5d-3 eV/Angstrom). toldff 0.5d-11 # A value ten times smaller than tolmxf is suggested prtden 1 prtwf 1 prtcif 1