Thanks a lot Paolo for the clarification.
With regards,
Prasenjit
- Original Message -
From: "Paolo Giannozzi"
To: "users" , "pghosh"
Sent: Wednesday, February 14, 2024 9:46:36 PM
Subject: Re: [QE-users] using ESM with boundary condition "bc1" for charged slab
I inquired with the
Hi Paolo,
I am using the latest version of QE (7.3).
-Rijan
From: Paolo Giannozzi
Sent: Wednesday, February 14, 2024 9:39 AM
To: Quantum ESPRESSO users Forum
Cc: Karkee, Rijan
Subject: [EXTERNAL] Re: [QE-users] Error in routine init_us_2 (1): internal
error:
The calculation of a numerical derivative requires to compute some
quantities at k+dk and k-dk. It might happen in some unfortunate cases
that q_1=|k+dk+G| or q_2=|k-dk+G| exceed the maximum value set in the
interpolation tables for \beta(q) (nonlocal projectors).
I think that in the latest
Hello,
On top of what Paola says, I would recommend checking the output of pw.x
first. If the total energy calculation is not identical, the phonons
results will be widely different. And if there is a difference in the
total energy calculation, it could be traced back more easily to a
change
I inquired with the author of ESM and this is what he told me:
"Since BC1 has no screening medium in the system, we need to keep charge
neutral in the DFT cell. Otherwise, the total energy is diverging. In
the earlier versions, the manual included a note for such charge
neutrality condition,
On 2/14/24 11:14, RABONE Jeremy wrote:
I have re-run a Phonon calculation for a charged cluster that was
done using version 5.1 with version 7.2 and the results are completely
different; there is a large positive shift in the frequencies. Can
somebody tell me what was done differently in
Hello,
I have re-run a Phonon calculation for a charged cluster that was done using
version 5.1 with version 7.2 and the results are completely different; there is
a large positive shift in the frequencies. Can somebody tell me what was done
differently in 5.1 for charged cells ?
Kind
