nsed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)? 474 011.
India.
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> 1. Is it possible to optimize the geometry (with the lattice parameters and
> atom positions simultaneously, not just E-V or fixed c/a ratios, etc.) with
> wien2k?
No and yes.
WIEN2k does not have a "stress tensor", thus optimization of lattice parameters
can
only be done by total energy.
In
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