Dear everyone,
What would be the appropriate value for the size of Monkhorst-Pack grid
for phonon calculation?(Such as for primitive cell of bcc/fcc metals)
In the published papers, I saw it is usually very detailed on SCF or relax
parameters but seldom saw on this.
Could you tell me how
Hi,
I wonder why is the band calculation much longer than a scf calcuation.
I did a calculation for a 64-atoms supercell using 20 cpu cores.
In summary, I did
1) SCF calculation with only gamma point, run in two minutes.
2) Non-self-consistent band calculation with 27 k-points.
In the nscf
Dear QE users and developers
I want to do calculation with MGGA_MS functional for titanium. I do not
find pseudopotential with this XC (ultrasoft is preferred). How can I do
such calculation? Is the best way to use pslibrary? Is it reasonable to
work with different XC than used in the
