mirror of https://github.com/abinit/abinit.git
93 lines
3.1 KiB
Plaintext
93 lines
3.1 KiB
Plaintext
# 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"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [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
|
|
#%%<END TEST_INFO>
|