[Wien] Reg: BerryPI calculation

[Oleg Rubel]

I would only worry about body centered type of structure you selected. It
has non-orthogonal lattice vectors, which is not compatible with the
present version of BerryPi (see Sheikh Jamil's post). Can you make it with
P-type lattice?

Oleg
On 2013-10-15 1:40 AM, "Shwetha Gummula" <shwetha.gummula at gmail.com> wrote:

> Dear wine2k users and developers,
>            Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha
> sir, these explanations are so helpful for me. I can able to split the
> atoms now by selecting the lattice type. In the w2web page i have selected
> the lattice type as B, it enable the split option then i splitted the A
> atom and saved the structure, after that it gave some error like "incorrect
> space group symbol", but still i proceeded by setting automatically RMT and
> continue editing. After that  it saved. Similarly i spillted for other
> elements and all the elements are splitted fine now without any error and
> the final structure is saved in case.struct_i.
>
>  Am I going correct? Is the correct way ? can i omit the error "
> incorrect spacegroup symbol" .
> Sir, I am unable to find the PbTiO3 example file in your mail.
> Thanking you
>
>
> On Mon, Oct 14, 2013 at 12:27 PM, Peter Blaha <
> pblaha at theochem.tuwien.ac.at> wrote:
>
>>
>> ForwardedMessage.eml
>> Subject:
>> Re: [Wien] Reg: BerryPI calculation
>> From:
>> Oleg Rubel <orubel at lakeheadu.ca>
>> Date:
>> 10/13/2013 06:14 PM
>> To:
>> wien at zeus.theochem.tuwien.ac.**at <wien at zeus.theochem.tuwien.ac.at>
>>
>> If you plan to displace one of the equivalent atoms (MULT > 1), you need
>> to split them. This can be done in W2WEB StructGen. The "split" option
>> becomes available when you select a lattice type (not a space group).
>>
>> I enclosed an example of PbTiO3 (perovskite structure), where two oxygen
>> atoms are equivalent. After splinting you better to call the new oxygen as
>> "O  3" in order to avoid problems.
>>
>> I hope this will help
>> Oleg
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>
>
>
> _______________________________________________
> 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/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131015/ac008289/attachment.htm>