[Pw_forum] Constraints
m.g.p.krishna at chem.leidenuniv.nl
m.g.p.krishna at chem.leidenuniv.nl
Tue Jun 14 04:49:13 CEST 2011
yuva: there are some quick answer...
Relaxation:
you can use FLAGS in atoms to relax/not relax in a particular
Cartesian direction.
example:
Al 11.039040 5.580000 24.296861 0 0 1,
means that Aluminium is fixed EXCEPT in the Z direction. So it will
relax on Z direction. In your case I suggest to use this kind of
relaxation for every atom with a fixed Constraint on bond lengths (see
previous posts of mine).
KPoints: I, generally, use 'automatic' K points which is a kind of
Monkhorst-Pack grid (more genereic). Suppose you have orthorhombic
cell (a,b,c) where the magnitudes are (a=b < c), then I will use more
Kpoints in a and b direction and less kpoints in c direction. Since
Kpoints are defined in the reciprocal space (say, a'b'c' where
magnitudes are a'b' > c'), you should use more k points to span the
necessery irrep. areas in that reciproal space of a'b'c'.
simply You can start with (see manual)
K_POINTS automatic
nx ny nz shiftx shifty shifty
It is a good idea to visualize your supercell prior to put some values
in nx,...
By the way why you are using a BASH script? It was in QE package just
to make tests quite smoothly/interactively. So pls use a simple *.in
file which contains the input-data BETWEEN cat > alpen148.rx.in << EOF
to EOF (bottom, near to Kpoints...)
good luck
Krishna Mohan GP
Center for Superfunctional Materials
POSTECH
Sotuh Korea.
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