[Pw_forum] Optimization in PWSCF

[Konstantin Kudin]

 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
 

__________________________________
Do you Yahoo!?
Protect your identity with Yahoo! Mail AddressGuard
http://antispam.yahoo.com/whatsnewfree