[Pw_forum] Atomic position for Vc-relax

Ridwan Agbaoye agbaoyeridwan at yahoo.com
Sat Jan 23 16:15:30 CET 2016

I did vc-relax calculations for silicon and at the end of the calculation i got my final lattice parameter and atomic positions, but to my surprise when i viewed my new structure with my new atomic positions, it does not look like a face centered crystal structure but preparing the input file with the old atomic position its look perfecting like the face centered crystal structure with atom on all of the faces 
Does this mean that the new atomic positions should not be used for calculation after vc-relax because the old atomic position looks better when viewed with xcrysden 

Agbaoye Ridwan OlamideFederal University of Agriculture, AbeokutaM.Sc. in view
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160123/55953a7a/attachment.html>

More information about the users mailing list