Dear QE community,
I tried to reproduce the Si phonon dispersion along G-K-X-G-L in the following
link (http://exciting-code.org/lithium-phonon-and-thermal-properties-si). The
point K appears to be actually U. It seems that their code allows to jump from
U to K (which are energetically equivale
-- Forwarded message --
From: Hari Paudyal
Date: Mon, Mar 19, 2018 at 1:50 PM
Subject: Re: [Pw_forum] how to collect dvscf files?
To: PWSCF Forum
Dear Lorenzo,
Thank you for your response. The way you described (alat byte level) may be
appropriate for the experts, but for me, I
On 21/03/18 16:15, Hari Paudyal wrote:
Thank you for your response. The way you described (alat byte level) may
be appropriate for the experts, but for me, I am sorry, it is not
familiar. I tried your second suggestion instead to store the dvscf in
formatted file, but I meshed up. Could you ple
Dear PWSCF users/experts,
While calculating phonon for few different pressures (for instance, 26 GPa,
28 GPa, 30 GPa, 32GPa ) of my system, first I performed q2r.x calculation
and it successfully read force constant from the file. After that when I
was performing matdyn.x calculation, I found the
Looking at the plotband.f90 code, jumps are allowed:
IF (dxmod > 5*dxmod_save) THEN
!
! A big jump in dxmod is a sign that the point k(:,n) and k(:,n-1)
! are quite distant and belong to two different lines. We put them on
! the same point in the graph
!
kx(n)=kx(n-1)
Cheers,
