[QE-users] Fwd: error in routine check atoms(1)

[SPPU/05097P/2021 OYOMO BILL C]

-- Forwarded message -
From: SPPU/05097P/2021 OYOMO BILL C 
Date: Sun, Apr 9, 2023 at 8:37 PM
Subject: error in routine check atoms(1)
To: 


Hello everyone,
I get the following error I try to run an MD calculation using a supercell
created by xcrysden:
%%
 Error in routine check_atoms (1):
 atoms #   1 and #  25 differ by lattice vector ( 0,-1, 0) in crystal
axis
 %%

 stopping ...
How do I solve the problem? Kindly look at the attached input file. Also,
please let me know If there is any other tool for generating a supercell
with atoms of the same unit cell arranged together rather than atoms of the
same type of elements arranged together, which is what phonopy generates.
Thank you,
Bill C Oyomo.


nacl_md.in
Description: Binary data
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[QE-users] Query regarding ecutfock

[Arini Kar via users]

Dear users,

I am trying to run phonon calculations using phonopy. I am using norm 
conserving pseudopotential. Can I use ecutfock = 2*ecutwfc instead of 
the default value in the scf calculations? Would it affect the accuracy 
of force calculations?


Thanking you.

Regards

Arini Kar

PhD student

Indian Institute of Technology Bombay, India___
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Re: [QE-users] [Spam:]Re: About the calculation of dielectric function by using QE package

[Lorenzo Paulatto]

as for the NCPP there are numerous PP for different elements, for instance, I 
often use the ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential) 
by D. R. Hamann (Phys. Rev. B 88, 085117 (2013)) which can be found 
onhttp://quantum-simulation.org/potentials/sg15_oncv/.


Just a little precision: there is a confusion between ONCV and SG15. The 
pseudopotentials you linked are the SG15 library (M. Schlipf and F. 
Gygi, Computer Physics Communications 196, 36 (2015)), they have been 
generated using the ONCV code by Hamann ( D. R. Hamann, Phys. Rev. B 88, 
085117 (2013)). Another library that uses the same code is the 
Pseudo-DOJO one.


Also, as we are in topic, there is a vast collection of norm-conserving 
pseudoopotentials in the pslibrary of Andrea Dal Corso, and you can find 
"old" norm-conserving library such as the FHI and BHS ones by exploring 
the website.


hth





Best,
Simon

Am Dienstag, April 11, 2023 14:39 CEST, schrieb PURINUT 
SAE-FU:


Hello

I'm trying to calculate the dielectric functions of the materials. By searching 
on the internet, the dielectric functions can be calculated by using the 
epsilon.x code in the QE package. However, I found that there is a limitation 
that requires only norm-conserving pseudopotential (NCPP). I look into the 
pseudopotential library on these 2 websites,

1)http://pseudopotentials.quantum-espresso.org/legacy_tables

2)https://www.materialscloud.org/discover/sssp/table/efficiency

but I cannot find the NCPP files. I would like to ask 1) Where can I get the 
NCPP files? 2) Is there a way to calculate the dielectric function of the 
material that applied PAW pseudopotential?

Best regards,

PURINUT SAE-FU
Ph.D. Student
Department of Physics, Faculty of Science, Mahidol University, Thailand


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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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Re: [QE-users] About the calculation of dielectric function by using QE package

[Lorenzo Bastonero]

Dear Purinut,

> but I cannot find the NCPP files. I would like to ask 1) Where can I get the 
> NCPP files? 2) Is there a way to calculate the dielectric function of the 
> material that applied PAW pseudopotential?

1.) Did you try looking here http://www.pseudo-dojo.org/ 
 ? You should be able to find what you need.
2.) If it can be of any help, you can try looking if PAW is implemented in the 
TDDFT package and compute it from there. 

HTH,
Lorenzo 


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/___
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Re: [QE-users] About the calculation of dielectric function by using QE package

[Simon Imanuel Rombauer]

Hello,

as for the NCPP there are numerous PP for different elements, for instance, I 
often use the ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential) 
by D. R. Hamann (Phys. Rev. B 88, 085117 (2013)) which can be found on 
http://quantum-simulation.org/potentials/sg15_oncv/.

Best, 
Simon

Am Dienstag, April 11, 2023 14:39 CEST, schrieb PURINUT SAE-FU 
:

> Hello
> 
> I'm trying to calculate the dielectric functions of the materials. By 
> searching on the internet, the dielectric functions can be calculated by 
> using the epsilon.x code in the QE package. However, I found that there is a 
> limitation that requires only norm-conserving pseudopotential (NCPP). I look 
> into the pseudopotential library on these 2 websites,
> 
> 1) http://pseudopotentials.quantum-espresso.org/legacy_tables
> 
> 2) https://www.materialscloud.org/discover/sssp/table/efficiency
> 
> but I cannot find the NCPP files. I would like to ask 1) Where can I get the 
> NCPP files? 2) Is there a way to calculate the dielectric function of the 
> material that applied PAW pseudopotential?
> 
> Best regards,
> 
> PURINUT SAE-FU
> Ph.D. Student
> Department of Physics, Faculty of Science, Mahidol University, Thailand
>

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