# 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 lessons 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 .



## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t28.out, tolnlines = 3, tolabs = 1.1e-7, tolrel = 2.0e-4, fld_options = -medium
#%% psp_files = 33as.SGS_mod, 13al.981214.fhi, 31ga.SGS_mod
#%% [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
#%%<END TEST_INFO>
