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 calcula
I follow that your lattice parameters a=18.508 Bohr, b=39.835 Bohr,
c=40.199 Bohr, α=119.701 degrees, β=103.309 degrees, and γ=90.0 degrees
using the equation at [1] give you
Volume_triclinic = 18.508 Bohr*39.835 Bohr*40.199
Bohr*sqrt(1-cos(119.701 degrees *(π radians/180
degrees))^2-cos(103.
Also, the relevance of the results goes as exp(-time*1,000,000) so after 11
years the Professor has probably moved to another country.
I am 100% certain that you are worrying about details which do not matter:
a) DFT lattice parameters are rarely better than 0.5%.
b) DFT energies are rarely better
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