[Wien] Doubts regarding the volume optimization of a triclinic cell

[Anupriya Nyayban]

Dear Prof. Blaha and Dr. Bhamu,

Thank you Prof. Blaha for the valuable suggestion and I have followed all
the steps as you have mentioned for the optimization. But still I have
doubt when I am going to calculate the optimized lattice parameters from
the optimized volume. The initial volume calculated using the lattice
parameters before the volume optimization (values I have mentioned earlier)
is 20805.429 Bohr^3. The scf file (before the volume optimization) shows
the lattice parameters (LATT) and volume (infact this volume is the volume
before inducing the mixing  into the 2*2*2 supercell) to be "a=18.508,
b=39.835, c=40.199 Bohr; α=119.701◦, β=103.309◦, γ=90.0◦" and "24823.466
Bohr^3", respectively. I am confused about the initial volume which one I
should consider and why is this dissimiarity?


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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