Dear Prof. Gavin and Prof. Marks,
Thank you for clearing it to me. I have used the wrong formula (
http://webmineral.com/help/CellDimensions.shtml#.YXTy5SbhUlI) for the
volume of a triclinic cell and this made me confused.
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT
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
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
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
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
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
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
7 matches
Mail list logo
