[Pw_forum] Optimization in PWSCF
Konstantin Kudin
konstantin_kudin at yahoo.com
Mon Nov 17 05:18:26 CET 2003
Hi there,
I am starting to use PWSCF 1.3.0 and have a question
on how "vc-relax" option works. I have looked up what
I could find and there seems to be very little info on
that.
What is the fastest way to get a full optimization
(atomic coordinates + lattice vectors) of a given
structure at 0 K and 0 pressure? The code demands
"wmass" if I specify as little as possible in the
input, how do I choose this value in a reasonable way?
Another question is about symmetry. Can I just input
{ibrav=0}, atomic coordinates, 3 lattice vectors in
{CELL_PARAMETERS} and let the code figure out the
symmetry and everything else for me? Are there any
advantages in doing it manually versus letting the
program do it?
Thanks a lot in advance!
Konstantin
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