[Pw_forum] Finding the most stable structure

[reza vatan]

Dear all,

I have a supercell containing 64 Si atoms with amorphous structure and I
want to add one Hydrogen atom to one of Si atoms with the condition that
the most stable possible structure comes out. I randomly add the Hydrogen
to one of Si atoms and then I run "relax" calculations, but I get different
final energy when I repeat my random process for adding the Hydrogen.
Should I try "md" calculations to get the same structure with the most
stability out of my different initial structures? If yes under which
conditions (options)?

Any suggestion would be highly appreciated.

Best,
Reza

----------------------
Reza Vatan Meidanshahi
Electrical Engineering Department
Arizona State University
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