Dear reza
I think the proper way of doing this job is by some optimization algrithoms
such as genetic algrithom and particle swarm algrithom. You can write a small
srcript to implement these algrithoms and call pw.x to calculate the energy. As
alternation, there are some open source software interfaced with pw.x can do
this job such as CALYPSO. If the structure is not the major property you
concern, you can use a MD process and reduce the temperature step by step.
Good luck
PangRui
------------------
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
------------------ Original ------------------
From: "reza vatan"<rezavata...@gmail.com>;
Date: Mon, Sep 28, 2015 03:54 AM
To: "PWSCF Forum"<pw_forum@pwscf.org>;
Subject: [Pw_forum] Finding the most stable structure
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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