wurzite optimized

Total energy, geometry optimization, DFT+U, spin....

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Benamrani
Posts: 2
Joined: Tue May 18, 2010 3:37 pm

wurzite optimized

Post by Benamrani » Tue Dec 18, 2018 10:51 pm

Dear Abinit users and experts,


I want to know how to optimize lattice parameters of a wurtzite structure (binary compound eg. GaN).I mean a, c and internal parameter u?..
I don't know where can i found or insert the internal parameter in the input file !..
I attach an input file for this compound .
Thank you Abiniters !
Attachments
GaNopt.in
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