Thanks Vahid! This is actually a nice hint. I didn't relax the lattice with QE
since I got the relaxed structure from someone else (collaboration) and minor
differences between codes had - in my experience (3D solids) - never such a big
influence on the phonons modes. But I will have a look at
Hi Thomas,
This may not be directly related to your question and you may have already
tried it but I found that for 2D materials, if in the vc-relax step, I ensure
that the in-plane stresses are almost or exactly zero, I can make the flexural
mode energies entirely positive along the various
Did anyone try recently the 2D cutoff technique for phonons? Is there
maybe an error in my input?
Regards
Thomas
On 7/7/21 11:37 AM, Stefano Baroni wrote:
Oh, certo: scusa, dimenticavo. S.
--
Stefano Baroni, Trieste -- swift message written and sent on the go
Il giorno 7 lug 2021, alle
