# C in the diamond structure # Definition of the k-point grid ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 tolvrs 1.0d-14 # Definition of the unit cell: fcc acell 3*6.7406530878521345 #Same parameters as Shiskin rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 znucl 6 # Definition of the atoms natom 2 # There are two atoms typat 1 1 xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 16.0 # Maximal kinetic energy cut-off, in Hartree pawecutdg 50.0 # Definition of the SCF procedure nstep 8 # For testing purpose only diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. #%% #%% [setup] #%% executable = abinit #%% use_files_file = yes #%% test_chain = t01.abi, t02.abi #%% [files] #%% files_to_test = t02.abo, tolnlines= 28, tolabs= 1.10e-03, tolrel= 1.40e-04, fld_options = -medium #%% psp_files = C.LDA-PW-paw.abinit #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW #%% description = Bulk diamond, using the atomic data file generated in test 01 #%%