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" <[email protected]> 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 < > [email protected]> wrote: > >> >> ForwardedMessage.eml >> Subject: >> Re: [Wien] Reg: BerryPI calculation >> From: >> Oleg Rubel <[email protected]> >> Date: >> 10/13/2013 06:14 PM >> To: >> [email protected].**at <[email protected]> >> >> 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 >> [email protected].**at <[email protected]> >> 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/** >> [email protected].**at/index.html<http://www.mail-archive.com/[email protected]/index.html> >> > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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