[Wien] (no subject)

[Neerja]

Dear Sir,
Thanks for your suggestions, but I have tried this, still I have this
problem......I have incresed value for E- window upto 7.5 ( in steps, 3.5,
5.5, 7.5), but same problem is here.....any other option. Kinldy suggest
me.....

Thanking you in advance
Sincerely yours
Neerja

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Date: Tue, 7 Oct 2003 13:15:55 +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] Fermi-error
Reply-To: wien at zeus.theochem.tuwien.ac.at

> when I am trying to run for a system reducing volume by 50%..
> than after giving rub_lapw, code is giving this error in lapw2
>
> Fermi_error
>
> I am unable to understand reason for this. Kindly give me suggestion,s
> what can I do........

Under such high compression the value of the Fermi energy will raise
(because of the way we determine the Energy-zero). Thus at a certain
pressure the default E-window (states up to 1.5 Ry) will be too small
and lapw2 crashes, because there are less states than number of electrons.

Edit case.in1 and increase the energy window (last line).
You may also need to adjust the E-parameters (or use -in1_new)

Regards

                                      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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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
SWI Park Co-operative Society, 
Ghatlodia, Ahmedabad - 380061, Gujarat
Ph: 079 - 749 0209
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