Dear Jayfe,
good to see that you managed to solve the problem :) Next time you can
help someone else ;)
Remember that once you use the dipole correction you have to set eamp to
zero since there is a finite default value.
Cheerio
Thomas
On 5/7/21 8:37 AM, Jayfe Anthony Abrea wrote:
Dear Dr. Thomas,
For the long time tweaking and troubleshooting, I was able to provide
a way for my calculations involving Mn to converge. I want to thank
you for your inputs and suggestions.
What I did is to follow your suggestion of changing the Mn
pseudopotential from 1.0.0 to the older 0.3.1 version. I'm not sure
why it converges on the older version in contrast to the newer one. It
was the least expected change that I wanted to do to my setup but
somehow it works. I redo the convergence test using 0.3.1 version and
I found the convergence at around 65 Ry cutoff, same as the one
suggested by the materialscloud.org <http://materialscloud.org> site.
There's only a difference of 0.0015 Ry on calculated energies between
using 65 Ry cutoff and 120 Ry cutoff. Using beyond 100 Ry cutoff has
driven my computer crazy thus I would opt to use the least cutoff
viable for me. I'd be using the dual of 12 to be safe. I can also
revert back to a simpler setup (e.g. removing eamp, esm; using
'david') for my further calculations.
I am grateful for your time looking at my predicament Dr. Thomas. Such
a pleasure having a correspondence with you. Hoping to keep in touch
with you in the future.
Thank you once again.
Cheers,
Jayfe Anthony Abrea
Graduate Student
University of San Carlos
On Wed, Apr 21, 2021 at 2:48 PM Thomas Brumme
<tbru...@msx.tu-dresden.de <mailto:tbru...@msx.tu-dresden.de>> wrote:
Dear Jayfe,
having a closer look at your input I'm a bit confused about some
things but lets try to stick first to your specific
problem - you mentioned in your first email, that the calculation
is running with elements other than Mn and
that you thus think that Mn is the problem.
Now, did you try replacing the pseudopotential?
Looking at the graph of the SSSP:
https://www.materialscloud.org/discover/sssp/plot/precision/Mn
<https://www.materialscloud.org/discover/sssp/plot/precision/Mn>
I see that the pseudopotential you're using might have some
problem - even with a dual of 16 it is not really
looking good until a cutoff of about 120 Ry. Sure, phonons and
related properties are different from standard
scf convergence, but it is weird. Maybe try using the older 0.3.1
version of the pslibrary.
Did you try to increase the cutoff?
Considering the very same graph of the SSSP, I think that a cutoff
of 45 Ry is just not enough for Mn.
Try increasing in reasonable steps (i.e., 50, 60, 70) with a dual
of 8 or 16 for the 0.3.1 or the 1.0.0 version of
the pslibrary, respectively. If it converges (only one scf, no
relaxation, but printing the forces) compare results
to see what might be a converged value. How big is the change in
the total energy? How do the forces
converge? What about magnetization? And so on and so forth... The
standard way to get a reasonable set of
ecutwfc and ecutrho for your system...
So, concerning your input:
I know that you created the input with some tool, but it does not
make sense. You should check this...
First of all, delete everything which you don't use, just to be
sure that there is no problem. Why do you set
esm parameters, if you don't use the method? Why is eamp still set
to a finite value? Before trying some
different diagonalization methods try the standard 'david'.
startingpot and startingwfc usually don't need to
be set.
In summary, I would try to change the pseudo and increase the
cutoff. And I would clean the input. Then you
need to make convergence checks.
Regards
Thomas
On 4/20/21 4:55 PM, Jayfe Anthony Abrea wrote:
Hello Dr. Thomas,
First of all, I would like to thank you for giving your inputs on
my case last week. I do hope you can still extend a helping hand
on this predicament of mine.
I would like to give you an update on my predicament on
optimization process. Attached in this email is my input file in
which the eamp was set to zero. During calculations, the results
are still oscillating for each iteration. I didn’t stopped the
calculation but I can see that it’s not going better. It even
gave a positive value for calculated scf energy per iteration as
seen in this pic:
https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L
<https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L>
The accuracies for each iteration are very low for each iteration
as seen in this pic:
https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc
<https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc>
Then let me share to you the ongoing result for the magnetization
for each iteration in this pic:
https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9
<https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9>
I hope you can shed light to this matter Dr. Thomas. I’m not sure
now as to why the Mn cannot undergo proper optimization unlike
the Fe and Co.
Best regards,
Jayfe
Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986>
for Windows 10
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email:thomas.bru...@tu-dresden.de <mailto:thomas.bru...@tu-dresden.de>
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: thomas.bru...@tu-dresden.de
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