# Al(1-x) Gax As # Images with different concentrations (alchemical) #Simply compute the total energy ndtset 2 #Parameters for images ntimimage 1 nimage1 4 nimage2 4 #Alchemy mixalch1 1.0 0.0 mixalch_lastimg1 0.0 1.0 mixalch2 1.0 0.0 mixalch_2img2 0.9 0.1 mixalch_3img2 0.75 0.25 mixalch_4img2 0.55 0.45 #----------------------------------------------------------------------- #Common data #Definition of the unit cell acell 3*10.61 # The unit cell of GaAs and AlAs are nearly identical 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 ntypalch 1 npsp 3 znucl 33 13 31 # 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 Arsenic, # type 2 will be a mixture of Al and Ga #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 #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 #Convergence parameters nstep 20 toldfe 1.0d-7 #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 . pp_dirpath "$ABI_PSPDIR" pseudos "33as.SGS_mod, 13al.981214.fhi, 31ga.SGS_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t28.abo, tolnlines = 3, tolabs = 1.1e-7, tolrel = 2.0e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = STRING #%% description = #%% Ga Al(1-x) Asx #%% Test of alchemical calculations with images. #%% Mostly checking the treatment of input variables and their echo. #%% (Tests 30-36 are more slots for testing the ground state) #%% topics = AtomTypes #%%