# Crystalline AlAs : computation of the response to homogeneous # electric field and atomic displacements, at q=X, q=L and # an acoustic mode close to q=Gamma ndtset 5 #Ground state calculation kptopt1 1 # Automatic generation of k points, taking # into account the symmetry tolvrs1 1.0d-18 # SCF stopping criterion prtden1 1 # Will be needed for dataset 4 #Response Function calculation : phonon at X rfphon2 1 # Activate the calculation of the atomic dispacement perturbations rfatpol2 1 2 # All the atoms will be displaced rfdir2 1 1 1 # Need all directions but ABINIT will use symmetries if possible nqpt2 1 qpt2 0.0 0.5 0.5 # This is a calculation at the X point getwfk2 1 # Uses as input wfs the output wfs of the dataset 1 kptopt2 3 # Automatic generation of k points, # no use of symmetries to decrease # the size of the k point set. tolvrs2 1.0d-8 #Response Function calculation : phonon at L rfphon3 1 # Activate the calculation of the atomic dispacement perturbations rfatpol3 1 2 # All the atoms will be displaced rfdir3 1 1 1 # Need all directions but ABINIT will use symmetries nqpt3 1 qpt3 0.5 0.0 0.0 # This is a calculation at the L point getwfk3 1 # Uses as input wfs the output wfs of the dataset 1 kptopt3 3 # Automatic generation of k points, # no use of symmetries to decrease # the size of the k point set. tolvrs3 1.0d-8 #Non-self consistent ground-state calculation, with q=(0.1 0 0) nqpt4 1 qpt4 0.1 0.0 0.0 # This is a calculation along the Gamma-L line getwfk4 1 # Uses as input wfs the output wfs of the dataset 1 getden4 1 # Uses as input density the output density of the dataset 1 kptopt4 3 # Automatic generation of k points, # no use of symmetries to decrease # the size of the k point set. tolwfr4 1.0d-18 iscf4 -2 # Non-self-consistent calculation #Response Function calculation : phonon close to Gamma rfphon5 1 # Activate the calculation of the atomic dispacement perturbations rfatpol5 1 2 # All the atoms will be displaced rfdir5 1 1 1 # Need all directions but ABINIT will use symmetries nqpt5 1 qpt5 0.1 0.0 0.0 # This is a calculation along the Gamma-L line getwfk5 1 # Uses as input wfs the output wfs of the dataset 1 getwfq5 4 # Uses as input k+q wfs the output of the dataset 4 kptopt5 3 # Automatic generation of k points, # no use of symmetries to decrease # the size of the k point set. tolvrs5 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 per unit cell 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 #Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization #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 smaller than the one of Si (=12). pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% trf1_6.out, tolnlines= 11, tolabs= 1.1e-03, tolrel= 2.000e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = X. Gonze #%% keywords = NC, DFPT #%% description = #%% Crystalline AlAs : computation of the response to homogeneous #%% electric field and atomic displacements, at q=X, q=L and #%% an acoustic mode close to q=Gamma #%%