Dear Jingyang,
If I remember correctly there is one example (B-doped diamond) in the EPW
folder that uses VCA- might help to look at this. There is also a routine
(virtual.x) but I have never used it.
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic
Dear Shuham,
After modifying maxter from 100 to 300, you should recompile ph.x (type
make in folder PHonon/PH) as I can see the loop stopped after 100
iterations. Adding to those comments from Dr. Mattioli and Dr. Wolf, you
may want to reduce 'alpha_mix' to get better convergence.
H.T.H
That makes sense. Thank you so much for such a detailed reply.
On Thu, Oct 4, 2018, 2:47 AM Lucas Nicolás Lodeiro Moraga <
lucas.lode...@ug.uchile.cl> wrote:
> Hi, I have never done that calculation in QE, but i think i understand the
> colums, by spectroscopic sense.
> If the SOC is on, you
On top of this:
1) Did you relax your system with pw.x (calculation='relax')? In order
to have meaningful frequencies and smooth convergence with DFPT you
should stay very close to the energy minimum.
2) ecutwfc = 60.0
It might be too low for your norm-conserving B pseudopotential. Have
At first glance your system is 2-dimensional but you sample out-of plane
for ph.in (q3=3).
try an appropriate q-mesh such as 3x3x1, 5x5x1, ... You can see that the
convergence problem occurs at a q-point that is out of plane:
q = ( 0.000 0.000 0.1059000 )
HTH,
Respected Sir/Ma'am
I am Shubham Tyagi. I m currently pursuing masters in science(Physics)
from IIT Jodhpur, India.
I have taken DFT as my topic for my second-year project. Now I am facing
some difficulties regarding that. The difficulty is summed as:
I was doing phonon calculation for a
On 04/10/2018 10:39, Giuseppe Mattioli wrote:
If you want to know such shortcuts you should ask Ari, or the Authhors
of the graphene nanoribbon paper (if you find it, because it is not
cited in the slides).
The additional required terms for GGA are actually implemented in the
d3q code, for the
Dear Karolina, Giuseppe et co,
Indeed the "standard solution" has been to switch off the test and
continue the calculation, yielding the intensities calculated with LDA
(the frequencies are consistent with the ground-state calculation, GGA
that is). Just last week I discussed with one
Dear Karolina
AFAIK gradient corrections have been never "officially" implemented in
ph.x RAMAN calculations and you are stuck at LDA level. I saw Ari
Seitsonen's slides you mention (I suppose), and in the last slide
there is actually this caveat
Limitations: Beyond LDA only with
Dear Colleague
First of all please sign your posts to this forum with name and
scientific affiliation.
It's impossible to help you if you do not provide any detail of your
calculation. pw.x and ph.x input files are necessary to check if one
(among many) critical parameter is likely
Respected Sir/Ma'am
I was doing phonon calculation for a supercell and I encountered with a
problem that the calculations did not converge as the maximum iteration was
till 100 only.
I tried changing the maxter from 100 to 300 but all in vain. This all was
for phonon calculation. So can you
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