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Can't opt lattice LaMnO3


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  • From: hthp12@yahoo.com
  • To: forum@abinit.org
  • Subject: Can't opt lattice LaMnO3
  • Date: Mon, 17 Jul 2006 17:54:19 +0200

Dear ABINIT Users, I can't do optimization of the lattice parameter LaMnO3
Help me to know problems! Please send me the same input if you can.
Here is my input:

# Crystalline LaMnO3 : optimization of the lattice parameter
#
# Convergence with respect to k points.

getwfk -1

#Definition of occupation numbers
occopt 1
tsmear 0.05

#Definition of the k-point grids
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
nshiftk 1
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids

ngkpt 4 4 4

#Definition of the unit cell
acell 3*8.60 # This is equivalent to 7.60 7.60 7.60
angdeg 90 90 90

#Optimization of the lattice parameters
optcell 2
ionmov 3
ntime 10
dilatmx 1.2
ecutsm 0.5

#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 57 25 8 # 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, the only type is Silicon.


#Definition of the atoms
natom 5 # There are two atoms
typat 1 2 3 3 3 # They both are of type 1, that is, Silicon.
xred # This keyword indicate that the location of the atoms
0.500000 0.500000 0.500000
0.000000 0.000000 0.000000
0.000000 0.500000 0.500000
0.500000 0.000000 0.500000
0.500000 0.500000 0.000000

#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut 15. # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)



Best regards!
Ha, Nguyen



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