Dear Anupriya,
I would first do a full optimization (vc-relax) in other code (VASP/QE) for
such a large system and then using this fully optimized structure, I will
do an ion relaxation (run_lapw -min) in Wien2k.
If you want to do everything using Wien2k, please follow Prof. Peter's
response.
A full optimization of a bigger triclinic structure is hardly possible
with WIEN2k.
It depends a lot on what the purpose of your calculations is, but:
a) Most importantly, optimize the position of the atoms using the
forces: run_lapw -min ...
b) eventually I'd next do a volume optimizati
Dear users and experts,
I have a triclinic structure (P1 space group) with lattice parameters
a=18.508, b=39.835, c=40.199 Bohr; α = 119.701 ◦ , β = 103.309 ◦ , γ = 90.0
◦. I have the following doubts
1) The volume obtained with these lattice parameters as well angles (with
the formula for tricli
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