[Wien] Suggestions on Size of SuperCell for phonon Calculations

[Ghosh SUDDHASATTWA]

Dear Dr. Blaha, 
I did not understand the hint...

SG 



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Tuesday, April 05, 2011 6:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations


When I see:  "partial forces"  .....

> Now, when I do
>
> grep -e:FGL case_1.scf, I get the following
>
> :FGL054: 54.ATOM -0.144000000 -34.520000000 -0.244000000 pa
>
> rtial forces
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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