Dear all,
This post concerns the "d3q" and "thermal2" codes:
I am trying to test the d3q code by reproducing the results for Silicon.
Everything went fine except when I execute the d3_q2r.x flag which applies to
the 2nd order dynamical matrices. The dynamical matrices for the 8 points in
Hello everyone,
I hope everyone is doing well.
I am confused about the convergence of the system I'm testing. The problem
is the following: at the beginning of the simulation, apparently everything
was going well, but some warning messages appeared and I was a little
afraid if everything is ok
Thanks, Paolo and Lorenzo, for your comments.
I will do some tests for the threshold.
But let me point out that this is bulk MoS2, not 2D.
Regards,
Juliana
-
Dr Juliana Morbec
Lecturer in Physics
Keele University, UK
From: Lorenzo Bastonero
Sent: Thursday,
Dear Juliana,
Indeed the ASR in the old QE version did not include the correct rotational
invariants for 2D systems, i.e. you should have 4 acoustic modes at Gamma that
are zero.
Although, having a closer look to your inputs, I would suggest you to pay
attention to:
1. Why have you commented
I have heard that in 2D systems some acoustic sum rules may yield funny
results for acoustic modes close to q=0. The latest 7.2 version of the
code should contain an improved ASR. See
https://gitlab.com/QEF/q-e/-/merge_requests/1978
Paolo
On 6/8/23 00:12, Juliana Maria Abreu Da Silva Morbec
