[Wien] (no subject)

[Neerja]

Dear Sir,
When we run init_lapw. so after checking for space group, which struct
file, code suggest, it gives information only for space group 65. 

Now I got some suggestions for the calculations of Pressure and bulk
modulus. I will try this and will post you, if I will get any pther
probem.
Regards
Neerja


Message: 39
Date: Mon, 15 Sep 2003 08:04:22 +0200 (CEST)
From: Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
To: WIEN2K-Mailing List <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Orthorhombic Structure
Reply-To: wien at zeus.theochem.tuwien.ac.at

> Wien 2k code works well only for orthorhombic base centerd space group
65,
> not for 63 and 64.Is there any bug.
> If not, How we can set case.strut file for that....

What's the problem ? As far as I know it works (even in three different
settings).

                                      P.Blaha
--------------------------------------------------------------------------
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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Neerja			             
Post Doctoral Fellow
Pulsed Power Group
Institue of Plasma Research (IPR)
Bhat, Gandhinagar - 382 428, Gujarat  
Ph:079-3969001(1-15,31-35)Ext. 308 
Alt. E-mail:neerja_kaku at yahoo.com

RESIDENCE:
4, Ruswi Park, IPR quarters
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