Search found 18 matches

by vinpandey
Sat Apr 08, 2023 12:55 am
Forum: Running the code
Topic: Regarding use of uspp for epw calculations
Replies: 2
Views: 9128

Re: Regarding use of uspp for epw calculations

Dear hlee,
Thanks for your reply
by vinpandey
Thu Apr 06, 2023 11:40 pm
Forum: Running the code
Topic: Regarding use of uspp for epw calculations
Replies: 2
Views: 9128

Regarding use of uspp for epw calculations

Dear all, I am doing EPW calculations for my system Fe2VGa where I am using ultrasoft PP (uspp). I wanted to ask if we can use the USPP generated by different methods together for example, rrkjus and sp-van as I am using sp-van type uspp for Fe and V and rrkjus type uspp for Ga. Best regards Vineet ...
by vinpandey
Sat Mar 25, 2023 6:35 am
Forum: Running the code
Topic: EPW.x stops just before it does the electron self energy calculation
Replies: 0
Views: 5439

EPW.x stops just before it does the electron self energy calculation

Deal all, I am doing the electron self-energy calculation for Fe2VGa. I am facing an issue when I am running the epw.x calculation, it stops just before it does the electron self energy calculation and gives me segmentation fault error. I am using the new EPW v5.6 and have successfully run the diamo...
by vinpandey
Wed Mar 22, 2023 6:44 am
Forum: General discussion
Topic: Regarding very high Re [Sigma] and Im[Sigma]
Replies: 2
Views: 12215

Re: Regarding very high Re [Sigma] and Im[Sigma]

Hi hlee Thanks for your reply, I am using the new EPW v5.6 now. I am doing the electron self energy calculation for Fe2VGa. Now I am facing a new issue, i.e., the epw.x code stops just before it starts the electron self energy calculation and gives segmentation fault error. Following is the epw inpu...
by vinpandey
Sun Mar 19, 2023 7:04 am
Forum: General discussion
Topic: Regarding very high Re [Sigma] and Im[Sigma]
Replies: 2
Views: 12215

Regarding very high Re [Sigma] and Im[Sigma]

Dear all, I am doing the EPW calculation for Fe2VGa to calculate the scattering rate. Fe2VGa is a semimetallic system. Generally, the scattering rate for such system s is of the order of 1e-14 sec. However, I am finding the scattering rate very small, i.e., 1e-18 sec. I further looked into the stand...
by vinpandey
Fri Jun 24, 2022 6:38 am
Forum: General discussion
Topic: Electronic relaxation time is too low
Replies: 0
Views: 3350

Electronic relaxation time is too low

Dear users, I did the EPW calculation for Fe2VGa(semimetal) to calculate the relaxation time of the carriers using the imaginary part of electron self-energy. I am getting the relaxation time very low (~1e-18 sec). The imaginary part of the electron self-energy is of the order of 1e6(meV). I am calc...
by vinpandey
Wed Apr 24, 2019 11:37 am
Forum: Running the code
Topic: About path.dat file
Replies: 1
Views: 2337

About path.dat file

Dear users,
I do EPW calculation for electron linewidth calculation. Here is my question.
Can we change the path.dat (file of kpoints long which we want the linewidth) file, while it does the electron-phonon matrix element calculation on dense grid?
by vinpandey
Mon Aug 20, 2018 12:31 pm
Forum: Running the code
Topic: Fine q-grid convergence
Replies: 19
Views: 16064

Re: Fine q-grid convergence

Dear users, can you tell me about convergence criteria , when we do the different fine qgrid calculation? as you have said earlier, for a polar material you may need 300x300x300 qgrid , which is actually very expensive to be calculated. Actually, I am working on PbI2, where I use qgrid 300x300x20(1....
by vinpandey
Sat May 12, 2018 9:17 am
Forum: Running the code
Topic: Mismatch in wannier band and SCF band
Replies: 4
Views: 5657

Re: Mismatch in wannier band and SCF band

Dear Sir, I want to calculate electron self-energy of the PbI2 2D system, I have been able to generate my wannier band structure which is matching with band structure calculation by PW basis. but when I am doing this EPW calculation, where I am giving exactly same parameter as in the case.win file, ...
by vinpandey
Tue May 01, 2018 5:02 am
Forum: Running the code
Topic: Segmentation fault (11)
Replies: 16
Views: 12637

Re: Segmentation fault (11)

Dear users, I am getting a weird thing in my epw calculation. When I give uniform fine grid in epw input file to calculate |g|, it is smoothly running, but when I am giving the desired path, it is giving me an error related to the segmentation fault. one more thing, after it runs perfectly where I u...