Dear Peter Blaha Sir,
Thank you for your reply.
Actually as you have mentioned that
for a triclinic case a 6D search by E-tot only is hardly possible.
somewhere here
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01914.html
I thought there is a way around it.
With kind regards
Lawal Mohammed
On Sunday, April 13, 2014 11:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
You cannot optimize all 6 lattice parameters (a,b,c,,alpha,beta,gamma)
with wien2k (in a reasonable time).
Am 13.04.2014 09:25, schrieb Lawal Mohammed:
Dear Developers and Users,
I am trying to optimize lattice parameters for a triclinic crystal system,
but there is no option for triclinic in the optimizer.
Any hint in this regard is appreciated.
Kind regards
Lawal Mohammed
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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email: pbl...@theochem.tuwien.ac.at
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