Need a help regarding EPW calculation!!

General discussion around the EPW software

Moderator: hlee

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Need a help regarding EPW calculation!!

Post by sahildani »

Dear Samuel Sir,

I am from IIT Ropar, a research institute in India. I am currently working on superconductivity in 2d materials like TMDCs etc.
Actually, for my research work, I need to do an EPW calculation. For this purpose, I saw your tutorial that is available on epw.org.uk, It is outstanding but when I do it on our PC it does not working in the "epw.out" file it shows calculating kgmap and do so for many days.
Please suggest to me, what I do for this type of calculation.
& What is the expected time taken to complete the task?

Thanks & Regards
Sahil Dani

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Need a help regarding EPW calculation!!

Post by hlee »

Dear Sahil Dani:

Could you let me know which version of EPW you are using and provide me with your inputs (nscf.in and epw.in) and outputs (nscf.out and epw.out)?

Lastly, regarding the use of EPW for 2D materials, please check the page at viewtopic.php?f=3&t=1311 .

Sincerely,

H. Lee

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Re: Need a help regarding EPW calculation!!

Post by sahildani »

Thanks for the reply,
Successfully got the results. But stuck in one problem
Regarding the surface plot using the python script "fermi_surf.py"
I have got a error ""print len(fermi_regex.findall(f))" How I resolve this error.
I am using the latest quantum espresso version.
Please if possible the latest python script so that this problem would be resolved.

With Regards
Sahil Dani

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Need a help regarding EPW calculation!!

Post by hlee »

Dear sahildani:

I don't know which script you are referring to, but please try python version 2 or modify this line so that it can be compatible with python 3.

Sincerely,

H. Lee

hpaudya1
Posts: 89
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Need a help regarding EPW calculation!!

Post by hpaudya1 »

Hi sahildani:

If you want to plot Fermi surface, you can directly do it from the EPW now, which is newly implemented. For this, you can restart your calculation (if the first part is already done, you need .epmatwp, .ukk, .fmt, .kmap, .kgmap) with a flag 'fermi_plot = .true.'. This is done in band_plot level, and eigenvalues are interpolated for given nkf (set nqf = 1 for efficient calculation, if you are only calculating Fermi surface). You will get .cube files, which can be plotted with VESTA.

At some point, we are updating this in our website as soon as possible.

Best,
Hari

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Re: Need a help regarding EPW calculation!!

Post by sahildani »

Dear hpaudya1

Thanks for your kind reply, It's really helpful for me.

Can you suggest how to calculate the epw calculation for the 2d materials? Like 2D TMDs etc.

Thanks with Regards
Sahil Dani

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Re: Need a help regarding EPW calculation!!

Post by sahildani »

Dear hlee SIr

I am stuck in one problem. I am calculating the phonon calculation of 2d material after relaxation the structure. I got the negative frequencies. How to resolve this type of errors?

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Re: Need a help regarding EPW calculation!!

Post by sahildani »

Hello Sir,

Also, is there is any constraint on the forces that is should be very low otherwise frequencies always negative.
If yes what is the minimum of that because I got around 0.005 or less?

hpaudya1
Posts: 89
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Need a help regarding EPW calculation!!

Post by hpaudya1 »

Hi Sahil Dani,

For 2D systems, please check the page suggested by H. Lee at

viewtopic.php?f=3&t=1311

Regarding your phonon question, nobody knows except you without input/output information. Try to provide some details on this, if you want. Also, I recommend you to follow qe-forum, see if anyone already has the solution, if not you can also post your question there.

Best,
Hari
Last edited by hpaudya1 on Tue May 11, 2021 7:30 pm, edited 1 time in total.

sahildani
Posts: 12
Joined: Fri Feb 19, 2021 11:48 am
Affiliation: IIT Ropar

Re: Need a help regarding EPW calculation!!

Post by sahildani »

Dear Sir,

There is one problem regarding plot of resistivity plot for "Pb"

I am using the resistivity.py script that Ponce sir given in our tutorial, By using this I am calculate the resistivity graph but does not able to produce the end result because may be error in the python script.

Could you please help me regarding this.

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