ABINIT Discussion Forums

hello every body!!!
can Abinit calculate internal parameter u (anion displacement)?? or should i isert it in coordinates at the beginnig of the calculation??
Best Regards
Malika DERGAL

Not sure I understand your question--you have to start with a specific structure, but then there are various ways you can relax the structure and/or do AIMD with abinit.

Hello, thank you for the reply
i'am working on a chalcopyrite structure of CuInSe2.
best regards