Thanks.
Is it possible to read merged two output files in Xcrysden?
Looking forward to a reply.
Thanks and Regards
Dr. Anuja Chanana
Research Associate
Materials Theory Lab - Prof. Umesh Waghmare
Theoretical Sciences Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur
On 20/12/17 08:58, Anuja Chanana wrote:
> Thanks.
> Is it possible to read merged two output files in Xcrysden?
> Looking forward to a reply.
Why don't you try?
kind regards
--
Lorenzo Paulatto - Paris
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Dear Bhushan,
It means that you have already achieved (nearly achieved) the convergence
as can be concluded from the following sentence by prof. Paolo
(This kind of errors invariably happens when you are very close
to the minimum and you have some numerical noise on forces. It
is useless in my
Dear all users,
When encountering the convergence problems, the most suggested thing is to
change the mixing parameters in scf calculation. But I wonder if changing
mixing data (mixing_beta in scf calculation, and alpha_mixing in phonon
calculation) could influence the accurate of the results,
Hi All,
I have a query regarding selecting the size of q-grids to use when
trying to obtain phonon dispersion. Obviously there is a difference
between k-mesh and q-mesh as they are used to calculate different
properties, as referenced in this thread from 2012:
Dear all,
In tests a normal DFT calculations with Si, I noticed that QE 6.0 and 6.1
gives exactly same total energy with 6.0 and 6.1 (-15.75190880 Ry), but with
QE 6.2.1, the total energy is -15.75191309Ry. I tested this on two different
machines with different compilers, the results are the same
