Problems obtaining EOS
Posted: Wed Feb 06, 2019 12:52 pm
Dear all,
I'm trying to perform an equation of state calculation for FeSi compound with the following input
and with psp8 pseudopotentials downloaded from the Abinit website. However, instead of a smooth curve with a minimum I get something like
https://thumb.cloud.mail.ru/weblink/thumb/xw1/4kYB/rpc3mnD35/fesi.JPG?x-email=undefined
I have tried different pseudopotentials, ngkpt and ecut parameters seem to be high enough.
Any comments are welcome
Thank you in advance,
Anton F.
I'm trying to perform an equation of state calculation for FeSi compound with the following input
Code: Select all
ndtset 8
getwfk -1
#Definition of the unit cell
acell1 3*0.938
acell2 3*0.954
acell3 3*0.960
acell4 3*0.968
acell5 3*0.974
acell6 3*0.981
acell7 3*0.987
acell8 3*0.993
rprim 8.507000000 0.000000000 0.000000000
0.000000000 8.507000000 0.000000000
0.000000000 0.000000000 8.507000000
#Definition of the atom types
ntypat 2 # There are two types of atom
znucl 26 14 # 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.
#Definition of the atoms
natom 8 # There are eight atoms
typat 1 1 1 1 2 2 2 2
xred 0.00000000 0.00000000 0.00000000
0.23200000 0.73200000 0.50000000
0.50000000 0.23200000 0.73200000
0.73200000 0.50000000 0.23200000
0.71050000 0.71050000 0.71050000
0.52150000 0.02150000 0.21050000
0.21050000 0.52150000 0.02150000
0.02150000 0.21050000 0.52150000
#Definition of the planewave basis set
ecut 10.0 # Maximal kinetic energy cut-off, in Hartree
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 8 8 8 # This is a 8x8x8 FCC grid, based on the primitive vectors
toldfe 1.0d-8 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
diemac 10
and with psp8 pseudopotentials downloaded from the Abinit website. However, instead of a smooth curve with a minimum I get something like
https://thumb.cloud.mail.ru/weblink/thumb/xw1/4kYB/rpc3mnD35/fesi.JPG?x-email=undefined
I have tried different pseudopotentials, ngkpt and ecut parameters seem to be high enough.
Any comments are welcome
Thank you in advance,
Anton F.