[Pw_forum] optimisation

[Chan-Woo Lee]

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of bhabya sahoo
Sent: Friday, January 20, 2012 8:14 AM
To: PWSCF Forum
Subject: [Pw_forum] optimisation

 

i am a new user of espresso

i want to optimise my structure (orthorombhic pnma )

but the optimisation takes 30 steps still it is not relaxed

material=PtAl2

what should i look into?

 

1) Your initial atomic structure. See what is force for each atomic element
as well as force for entire system. If they are large, then, check your
structure. 

2) Your input criteria. Compare yours with those from QE manual. This can be
roughly checked by tracking your total DFT energy. If they are fluctuating,
your input "may" be problematic.

 

Any additional suggestions from other QE users?

 

 

-------

Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

 

Department of Chemistry

University of Pennsylvania

231 South 34th Street

Philadelphia, PA 19104-6323 

 

 

 

 

 

 

 

 

 

sahu b

resrch scholar

mumbai

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