Input for L12
Posted: Sat Jul 23, 2011 6:11 pm
Hi,
I am new in abinit. Last few days, i was struggling to run L12 structure, but i couldn't run it. Even i didn't find any input file for L12, L10 such common structure input file, What i have found Wurtzite structure. But it would be nice to put some common structure input file in the test. I agreed that hundreds of input file in the test but all are same kind of input file. In the following, i have put my L12 structure input file,
# Crystalline AlSc : computation of the total energy
#
#Specific to ground state calculation
tolvrs 1.0d-18 # SCF stopping criterion
iscf 5 # Self-consistent calculation, using algorithm 5
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*7.7534 # This is equivalent to 10.61 10.61 10.61
rprim 1.0 0.0 0.0 # In lessons 1 and 2, these primitive vectors
0.0 1.0 0.0 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0.0 0.0 1.0 # that is, the default.
#Definition of the atom types
ntypat 2 # There are two types of atom
znucl 13 21 # 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 4 # There are two atoms
#natrd 2
typat 1 1 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
0.0 0.5 0.5 # will follow, one triplet of number for each atom
0.5 0.0 0.5
0.5 0.5 0.0
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
# 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 11 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 29.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
#ngkpt 4 4 2 # Monkhorst-Pack is a 2x2x2 grid based on primitive vectors
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.5 0.5 0.5
# In cartesian coordinates, this grid is simple cubic, and
# actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid
#Definition of the SCF procedure
nstep 25 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
diemac 12.0 # 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).
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
=====================================================
Please make a correct input file for me.
Thanks in advanced,
Moshiour
I am new in abinit. Last few days, i was struggling to run L12 structure, but i couldn't run it. Even i didn't find any input file for L12, L10 such common structure input file, What i have found Wurtzite structure. But it would be nice to put some common structure input file in the test. I agreed that hundreds of input file in the test but all are same kind of input file. In the following, i have put my L12 structure input file,
# Crystalline AlSc : computation of the total energy
#
#Specific to ground state calculation
tolvrs 1.0d-18 # SCF stopping criterion
iscf 5 # Self-consistent calculation, using algorithm 5
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*7.7534 # This is equivalent to 10.61 10.61 10.61
rprim 1.0 0.0 0.0 # In lessons 1 and 2, these primitive vectors
0.0 1.0 0.0 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0.0 0.0 1.0 # that is, the default.
#Definition of the atom types
ntypat 2 # There are two types of atom
znucl 13 21 # 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 4 # There are two atoms
#natrd 2
typat 1 1 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
0.0 0.5 0.5 # will follow, one triplet of number for each atom
0.5 0.0 0.5
0.5 0.5 0.0
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
# 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 11 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 29.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
#ngkpt 4 4 2 # Monkhorst-Pack is a 2x2x2 grid based on primitive vectors
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.5 0.5 0.5
# In cartesian coordinates, this grid is simple cubic, and
# actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid
#Definition of the SCF procedure
nstep 25 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
diemac 12.0 # 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).
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
=====================================================
Please make a correct input file for me.
Thanks in advanced,
Moshiour