ABINIT Discussion Forums

Hi,
I want to know
1) The max deviations between the experimental and the calculated unit-cell parameters using LDA and GGA approximation because in my work I find 0.3% for a and 5.6% for c and I used LDA (tetragonal structure n°127).
2) The key parameters for best optimization.
Thanks.

Hi!

You can do a little research by your own. You can find all the answers in Tutorials

http://www.abinit.org/documentation/helpfiles/for-v7.10/tutorial/lesson_base2.html
http://www.abinit.org/documentation/helpfiles/for-v7.10/tutorial/lesson_base3.html

and in

http://www.abinit.org/documentation/helpfiles/for-v7.10/input_variables/keyhr.html

Hope this helps.

Best regards,

Igor