Yambo for non-symmorphic crystals
Posted: Fri Mar 11, 2022 1:34 pm
Dear All,
Please excuse me, if this question is redundant or silly - I'm relatively new to first principle calculations and especially to yambo.
What are the implications of including force_symmorphic=.true. clause in quantum espresso calculations, if they're performed for a system with non-symmorphic symmetries? As I understand this line is essential for yambo.
As far as I understand after searching the forum, the clause shouldn't have any bearings on calculated physical properites and is purely technical, but I wanted to make sure.
What about the performance issues? Does the inclusion of such a clause lead to reduced calculation speed?
Thank you for your attention.
Please excuse me, if this question is redundant or silly - I'm relatively new to first principle calculations and especially to yambo.
What are the implications of including force_symmorphic=.true. clause in quantum espresso calculations, if they're performed for a system with non-symmorphic symmetries? As I understand this line is essential for yambo.
As far as I understand after searching the forum, the clause shouldn't have any bearings on calculated physical properites and is purely technical, but I wanted to make sure.
What about the performance issues? Does the inclusion of such a clause lead to reduced calculation speed?
Thank you for your attention.