[Wien] Reg: BerryPI calculation

[Shwetha Gummula]

Dear wien2k users and developers,
                                   Thank you Prof. Gavin Abo sir, and
Prof. Oleg
Rubel sir for your reply. I got the example sir, and i am able to the
reproduce the example . Sir, now I changed the structure from B-type to
P-type lattice.
Thanking you


On Tue, Oct 15, 2013 at 5:06 PM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> 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
>>>
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>>>
>>
>>
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