# Crystalline silicon # # Computation of the band structure. # First, a SCF density computation, then a non-SCF band structure calculation. ndtset 2 #Dataset 1 : usual self-consistent calculation kptopt1 1 # Option for the automatic generation of k points, # taking into account the symmetry nshiftk1 4 shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ngkpt1 4 4 4 prtden1 1 # Print the density, for use by dataset 2 toldfe1 1.0d-6 # This value is way too large for most realistic studies of materials #Dataset 2 : the band structure iscf2 -2 getden2 -1 kptopt2 -3 nband2 8 ndivk2 10 12 17 # 10, 12 and 17 divisions of the 3 segments, delimited # by 4 points. kptbounds2 0.5 0.0 0.0 # L point 0.0 0.0 0.0 # Gamma point 0.0 0.5 0.5 # X point 1.0 1.0 1.0 # Gamma point in another cell. tolwfr2 1.0d-12 enunit2 1 # Will output the eigenenergies in eV #Definition of the unit cell acell 3*10.216 # This is equivalent to 10.216 10.216 10.216 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 # There is only one type of atom znucl 14 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. 1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2. #Definition of the planewave basis set ecut 8.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles 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. # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1 #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tbase3_5.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00 #%% psp_files = 14si.pspnc #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = #%% keywords = #%% description = #%%