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- Thu Sep 06, 2012 3:55 pm
- Forum: Ground state
- Topic: How I get optimized structure in tetragonal phase
- Replies: 12
- Views: 14092
Re: How I get optimized structure in tetragonal phase
Dear Payum, To get the optimized structure of PTO you can start with optcell 2, ionmov 2 and distort the z- direction of the atomic displacements of Pb, Ti, O1,O2 and O3 i.e you need to break the symmetry. You can also use ecut 45 Hartrees as it works well for PTO. I hope this could help you. H. Sha...