[Wien] RMT value and struct file

[Javad hashemifar]

Hello,

Although RMT is an important parameter in Wien2k but I think the
physical properties are not very sensitive to (not too much) variation
of this parameter. For example variation of RMT could change total
energy considerable but would not have considerable effect on cohesive
energy. In the FAQ page of wien2k you can find useful hints about
adjustment of RMT:
http://www.wien2k.at/reg_user/faq/rmt.html

About struct file as you mentioned it is very sensitive file to the
format of numbers and characters. Therefore it is better to use w2web
interface to edit and modify this file (at least before becoming well
familiar with the format of this file).

Best regards
Javad Hashemifar

On 12/8/06, Zhanyu Ning <zyning at gmail.com> wrote:
> Hi Wien users,
> I'm a beginer for wien2k.
>
> I found that the wien2k program is very sensitive to RMT value.
> I'm wondering is there a realative standard value for  the RMT of each
> element?
>
> Another question is about the struct file. You know, for other softwares
> such as siesta, gaussian, the coordinate format is free, but in wien2k, you
> have to input the coordinates one by one(x = xx y = xx z= xx). Is there any
> convenient solution for this?
>
> Thanks a lot.
>
> Zhanyu
>
>
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>
>
>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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