[Wien] difference in calculation when using different unitcells?

[Bo Qiu]

Hi,

When I tried to increase RMT, nn complained error during initialization...
in another word, I cannot get through the problem by either increasing RMT
or decreasing exchange energy. Thanks!

Bo

On Fri, Mar 21, 2008 at 3:01 AM, udai verma <upv at airtelmail.in> wrote:

>
> Increase the RMT for both the elements.
> Which unit you are using in your case AU or  Ang?
> Choose the RMT  accordingly.
>
>
>  *-------Original Message-------*
>
>  *From:* Bo Qiu <200210qb at gmail.com>
> *Date:* 21-Mar-08 7:58:40 AM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* [Wien] difference in calculation when using different
> unitcells?
>
> Dear Users and Developplers,
>
> I'm trying to calculate Bi2Te3 which belongs to space group 166, if I
> start from the rhombohedral  structure, then after setting automatically
> RMT, the RMT for Bi1, Te1, Te2 atoms are larger than 2.0 and the
> initialization is totally fine (I hardly need to change default settings).
> However, if I use the hexagonal structure which is supposed to be equivalent
> to the rhombohedral one, after setting automatically RMT, the RMT for  Bi1,
> Te1, Te2 atoms are 1.64, 0.86 and 0.86, then when I run the
> initialization, the nn is fine, however, x lstart is complaining for charge
> leakage for all atoms, even if I increase the separation energy to -10Ry, it
> still could not work.
>
> Could you please give me some idea why this happens? Thanks a lot!
>
> Many thanks!
> Bo
>
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-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
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