# Crystalline AlAs : computation of the second derivative of the total energy # #Response-function calculation, with q=0 rfphon 1 # Will consider phonon-type perturbation rfatpol 1 1 # Only the first atom is displaced rfdir 1 0 0 # Along the first reduced coordinate axis nqpt 1 # One wavevector is to be considered qpt 0 0 0 # This wavevector is q=0 (Gamma) kptopt 2 # Automatic generation of k points, taking # into account the time-reversal symmetry only tolvrs 1.0d-8 # SCF stopping criterion irdwfk 1 # Read the ground-state wavefunctions ####################################################################### #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 smaller that the one of Si (=12). pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = trf1_1.abi, trf1_2.abi, trf1_3.abi, trf1_4.abi #%% input_prefix = trf1_1o #%% [files] #%% files_to_test = #%% trf1_3.abo, tolnlines= 2, tolabs= 1.100e-08, tolrel= 2.000e-4 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = X. Gonze #%% keywords = NC, DFPT #%% description = Crystalline AlAs : computation of the second derivative of the total energy #%%