# Crystalline AlAs : computation of the response to homogeneous # electric field and atomic displacements, at q=0 # ndtset 3 #Ground state calculation kptopt1 1 # Automatic generation of k points, taking # into account the symmetry tolvrs1 1.0d-18 # SCF stopping criterion nstep1 16 # Limit of step number, for better portability of the # automatic testing procedure #Response Function calculation : d/dk rfelfd2 2 # Activate the calculation of the d/dk perturbation nqpt2 1 qpt2 0.0 0.0 0.0 # This is a calculation at the Gamma point getwfk2 -1 # Uses as input the output wf of the previous dataset kptopt2 2 # Automatic generation of k points, # using only the time-reversal symmetry to decrease # the size of the k point set. iscf2 -3 # The d/dk perturbation must be treated # in a non-self-consistent way tolwfr2 1.0d-22 # Must use tolwfr for non-self-consistent calculations # Here, the value of tolwfr is very low. #Response Function calculation : electric field perturbation and phonons rfphon3 1 # Activate the calculation of the atomic dispacement perturbations rfelfd3 3 # Activate the calculation of the electric field perturbation rfstrs3 3 nqpt3 1 qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point getwfk3 -2 # Uses as input wfs the output wfs of the dataset 1 getddk3 -1 # Uses as input ddk wfs the output of the dataset 2 kptopt3 2 # Automatic generation of k points, # using only the time-reversal symmetry to decrease # the size of the k point set. tolvrs3 1.0d-8 ####################################################################### #Common input variables #Definition of the unit cell acell 3*10.61 # This is equivalent to 10.61 10.61 10.61 rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors 0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.5 0.5 0.0 # that is, the default. #Definition of the atom types ntypat 2 # There are two types of atom znucl 13 33 # 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, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 2 # There are two atoms typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As). 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. 0.25 0.25 0.25 # Triplet giving the REDUCED coordinate of atom 2. #Gives the number of band, explicitely (do not take the default) nband 4 # For an insulator (if described correctly as an insulator # by DFT), there is no need to include conduction bands # in response-function calculations #Definition of the planewave basis set ecut 3.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid kptrlatt -4 4 4 # In cartesian coordinates, this grid is simple cubic, and 4 -4 4 # actually corresponds to the so-called 8x8x8 Monkhorst-Pack grid. 4 4 -4 # It might as well be obtained through the use of # ngkpt, nshiftk and shiftk . #Definition of the SCF procedure nstep 15 # Maximal number of SCF cycles diemac 9.0 # 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. # The dielectric constant of AlAs is smalle that the one of Si (=12). pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t69.abi, t70.abi #%% [files] #%% files_to_test = #%% t69.abo, tolnlines = 0, tolabs = 5.000e-07, tolrel = 4.000e-08, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = X. Wu #%% keywords = NC, DFPT #%% description = #%% This is a DDB file generating run which prepares for the calculation #70. #%% The material is Crystalline AlAs (face-center cubic), with ecut=3 Hartree. #%% Response function calculations are with respect to electric field, strain, #%% and displacement. #%%