[Pw_forum] Conversion from conventional to primitive cell
How about trying the spacegroup code in Exciting or ELK package? At 2012-05-04 21:31:48,"Peng Chen" wrote: Dear All, Is there any tools (free) to convert a conventional unit cell to a primitive cell? Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) to its primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because the chemical formula in this unit cell is not the same as that in conventional unit cell. -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/204bfc82/attachment.htm
[Pw_forum] Conversion from conventional to primitive cell
Hi Zhe, I tried Exciting. I used attribute primcell =true, but nothing happened. The result structure is still conventional unit cell in the geometry.OUT.xml. The input.xml is attached. On Fri, May 4, 2012 at 9:41 AM, GAO Zhe wrote: > How about trying the spacegroup code in Exciting or ELK package? > > > > At 2012-05-04 21:31:48,"Peng Chen" wrote: > > Dear All, > > Is there any tools (free) to convert a conventional unit cell to a > primitive cell? > > Recently, I tried to convert atom positions from a face centered > orthorhombic unit cell (space group cmca, basis vectors: a,b,c) > to its primitive cell. I used basis vectors: 1/2(a,0,c), > 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because > the > chemical formula in this unit cell is not the same as that in conventional > unit cell. > > > -- > Best Regards. > Peng > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/15aad0db/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: input.xml Type: text/xml Size: 41100 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120504/15aad0db/attachment-0001.bin
[Pw_forum] Conversion from conventional to primitive cell
Dear All, Is there any tools (free) to convert a conventional unit cell to a primitive cell? Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) to its primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because the chemical formula in this unit cell is not the same as that in conventional unit cell. -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/f7dda282/attachment.htm
