Dear Prof. Gavin,
Thank you so much for your elaborated reply. It works.
Thanks once again,
with best regards,
On Sat, 26 Jun 2021 at 19:57, Gavin Abo wrote:
> I cannot remember for sure, but I think WIEN2k might need you to use
> 14_P21/a spacegroup setting in
I cannot remember for sure, but I think WIEN2k might need you to use
14_P21/a spacegroup setting in StructGen. It looks like your struct
file in StructGen has 14_P21/c.
Have you perhaps went to:
https://materialsproject.org/materials/mp-7944/#
Click CIF next to Final Structure and click on
Dear Wien2k users,
I am trying to do ABC & Gamma optimization of a
monoclinic lattice. At the cif file of the structure, the angle Beta was
greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
usual formalism of wien 2k I have changed the angle
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