[Wien] LAPW2: semicore band-ranges too large [QTL-B] error

[Dr. K. C. Bhamu]

I am able to run scf without any error now. But I am curious about the rmt
of rest of the atoms (Si and O) : the rmts are: Ba/Si/O-2.2/1.58/1.78.  now
rmt of O and Ba is having a minor difference 0.44. Is it okay or rmt of O
should be reduced?  The purpose is to calculate band structure and
thermoelectric properties.



Regards
Bhamu




On Nov 22, 2017 2:32 PM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

> Reduce the Be-RMT to eg. 2.2 or 2.0
>
> On 11/22/2017 08:10 AM, Dr. K. C. Bhamu wrote:
>
>>
>> This problem is about "LAPW2: semicore band-ranges too large" not for
>> band gap too large it was by mistake.
>>
>>
>> ________
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171123/98c0a548/attachment.html>