[Wien] Reg: BerryPI calculation

[Shwetha Gummula]

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
>
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