Sir (Lorenzo Monacelli),
Thanks for your detailed explanation (avoiding
Differences between ASR in the interpolation, to check instability by
running phonon at specific q point, and avoiding fake imaginary frequency
by increasing force convergence theresold) to my
Dear Experts,
I am trying to calculate the U parameter for FeS. My scf calculations
converging successfully, I am facing converging issue in hp.x calculation.
I am attaching here my input and output files.
https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z
I'll be very
On Mon, Sep 21, 2020 at 9:39 AM Andrew Xu wrote:
>
> Thank you Hongyi!
>
> Exactly as you said! I'm trying to extract it for post-processing.
I really din't say anything on what can you do even after you have
successfully extracted it. So, what are you going to do after you
have extracted it?
Thank you Hongyi!
Exactly as you said! I'm trying to extract it for post-processing.
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
On Sun, Sep 20, 2020 at 6:39 PM Michal Krompiec
wrote:
> ad 1) If I understand correctly, it is because the basis set would change
> in every step, so the wavefunction from the preceding step couldn’t be used
> as a starting point for the scf, unless the bands were projected onto the
> new PW
Thank you very much for all the useful comments.
Best wishes
Mohaddeseh
On Sun, Sep 20, 2020 at 5:35 PM Bidault, Xavier wrote:
> Hello,
>
> As said by Giuseppe, the pressure criteria could be tightened. However I
> also noticed that this difference between the last step of the vc-relax
>
yes, but only from the beginning of the last q-point triplet unless you
go and modify the code
On 9/20/20 12:11 PM, Kanka Ghosh wrote:
University of Bordeaux, CNRS UMR 5295
--
Lorenzo Paulatto - Paris
___
Quantum ESPRESSO is supported by MaX
ad 1) If I understand correctly, it is because the basis set would change
in every step, so the wavefunction from the preceding step couldn’t be used
as a starting point for the scf, unless the bands were projected onto the
new PW basis.
Best,
Michal Krompiec
Merck KGaA
On Sun, 20 Sep 2020 at
If I may ask a question to clarify a point within this thread…I have always had
some confusion on exactly why the the # of basis vectors is not conserved
step-to-step. This is an implicit aspect to the question being asked, if I
understand properly.
1.) Why is the number of plane waves during
Hello,
As said by Giuseppe, the pressure criteria could be tightened. However I also
noticed that this difference between the last step of the vc-relax stage and
the "verification" step where the basis set is recalculated happens when the
energy cutoff is not large enough. For instance, for
Dear Mohaddeseh
If you want to apply a pressure closer to the target, then you can
lower the value of press_conv_thr to 0.1 or even 0.01.
HTH
Giuseppe
Quoting Stefano Baroni :
What is difference between the frequencies computed at: i) P=0; ii)
P=6.57 kbar; iii) 7 kbar? The answer to my
Thanks Lorenzo! Meaning I can just use the keyword restart=.true. in d3q input
for resuming the calculation ?
Regards,
Kanka
Kanka Ghosh
Postdoctoral Researcher
I2M-Bordeaux
University of Bordeaux, CNRS UMR 5295
Site: Ecole Nationale Supérieure des Arts et Métiers
Bordeaux-Talence 33400
If I interpret correctly the question, you are seeing a P = 6.57 kbar
and not 7 as in the pw.x input press keyword because, when qe relax the
unit cell, it constrains the basis defined with ecutwfc and ecutrho.
This basis, as it is formed by plane waves with periodic boundaries,
depends on the
Hi,
I believe that to claim if a structure is stable or not it is unsafe to
rely on the Fourier interpolation (q2r and PlotPhon code), specially
when they depend so much on the application of the sum rule. Instead,
you should run a calculation on the specific q point that is unstable.
This
I am using d3q code, embedded in QE for anharmonic phonon scattering
calculations with a 44 atom system. My university server has a
limitation for runtime to maximum 5 days if I use around 128 processors
for the run. the phonon calculations suggest that d3q will take a long
time. Therefore, is
What is difference between the frequencies computed at: i) P=0; ii) P=6.57
kbar; iii) 7 kbar? The answer to my question will imply that to yours. SB
—
Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni
(Skype)
If the prediction that an airplane can stay up depends on
Hello Dear QE users
I am studying the effect of pressure on the frequencies.
In the experimental article, the pressure on the solid has been reported to
be 7 kbar.
When I put this pressure (7 kbar) on my structure and let it relax, the
final pressure is calculated to be 6.57 kbar as the
Dear All,
I would like to add one more point in my previous question. In
my second run (for tr2_ph = 1.0d-12, to tr2_ph = 1.0d-14) there is no
single negative frequency inside the ph.out file for example at point q = (
0.0 0.0 0.0 )
freq (1) =
Dear All,
I am asking this question to know whether I have made a
mistake in my calculations during my run using phonon code in pwscf. I also
went through previous posts but could not understand as I am not good at
phonon theory.
I have run calculations for three alloys. Two of them
19 matches
Mail list logo
