Hello To optimize the tetragonal structure as for the hexagonal structure you can use the 2D-optimize package included in the wien2k code as in the following link:
https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of-hexagonal-and.html Good luck -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie
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