Search found 39 matches

by dinesh169
Fri Jul 03, 2020 8:56 am
Forum: General discussion
Topic: restart with lpolar
Replies: 1
Views: 1706

Re: restart with lpolar

Hello Everyone!

just an update to this query. One needs to redo gamma point phonon calculations.
So i guess it cant be restarted with the old run.

Best wishes,
Dinesh
by dinesh169
Thu Jul 02, 2020 7:00 am
Forum: General discussion
Topic: restart with lpolar
Replies: 1
Views: 1706

restart with lpolar

Hello Everyone, I used qe-6.2 version for EP coupling calculations in the past. Now, I want to include the lpolar correction to those calculations. i am just wondering if it possible to restart old calculations with lpolar flag = .true. Our cluster is going under maintenance for some weeks. I would ...
by dinesh169
Tue Apr 02, 2019 3:46 pm
Forum: General discussion
Topic: electron-phonon coupling for 2D materials & unphysical Sigma
Replies: 2
Views: 3094

electron-phonon coupling for 2D materials & unphysical Sigma

Hello Everyone, I have asked this question before, but I believe I did not make myself clear and point of query was lost. I am using EPW 5.0.0 version with QE 6.3 Here are my input files -- &inputepw prefix = 'cdte' amass(1) = -----, amass(2) = ------, outdir = './' iverbosity = 3 restart = .tru...
by dinesh169
Mon Feb 18, 2019 3:22 pm
Forum: General discussion
Topic: exclude_bands option in EPW v.5.0.0
Replies: 2
Views: 3988

Re: exclude_bands option in EPW v.5.0.0

Dear Roxana,

Thank you very much it worked.

Best wishes,
by dinesh169
Fri Jan 18, 2019 2:55 am
Forum: General discussion
Topic: exclude_bands option in EPW v.5.0.0
Replies: 2
Views: 3988

exclude_bands option in EPW v.5.0.0

I am using QE/6.3 and I want to use exclude_bands options from the wannier. I come across the following errors Error: dis_spheres_first_wann is larger than num_bands-num_wann+1 Error: examine the output/error file for details I have read the previous posts on this error message "http://epwforum...
by dinesh169
Tue Dec 04, 2018 4:11 am
Forum: General discussion
Topic: Nonphysical values of self-energy
Replies: 2
Views: 2937

Re: Nonphysical values of self-energy

Hello Samuel, Thank you very much fro your reply. The only difference in both the input files are fine k/q grids. I did more check to have some insight of the error. I noticed, with verbosity =3, the linewidth in epw.out and sum of linewidth over \phonon_mode in linewidth,elself are different. As yo...
by dinesh169
Mon Nov 12, 2018 2:15 am
Forum: General discussion
Topic: Nonphysical values of self-energy
Replies: 2
Views: 2937

Nonphysical values of self-energy

Hello, I am using QE 6.2 and epw 4.3. I am studying WSe2 single layer with spin orbit coupling (SOC). Here is my input epw file ###################################################-- &inputepw prefix = 'wse2' amass(1) = 183.84, amass(2) = 78.96, outdir = './' restart = .true. restart_freq = 5000 ...
by dinesh169
Fri Jun 22, 2018 5:58 am
Forum: Superconductivity
Topic: Coulomb potential in 2D materials in Eliashberg equation
Replies: 1
Views: 20083

Coulomb potential in 2D materials in Eliashberg equation

Hello Everyone, I am using EPW4.0 and I want to ask about the Eliashberg equation. My equation references are from PRB 87 024505 2013. In equation 11 of above paper, for Coulomb self-energy is the Coulomb potential treated differently for 3D and 2D case? I see only system_2D flag which does not give...
by dinesh169
Fri Jun 22, 2018 5:39 am
Forum: Electron-phonon
Topic: Spin orbit coupling and prefix.dyn files
Replies: 2
Views: 6003

Re: Spin orbit coupling and prefix.dyn files

Hello Samuel,

Thank you very much for the reply.
There is another way to solve that problem. with SOC ph.x writes $prefix.dyn.xml file and epw looks for $prefix.dyn_$q.xml file.
I tried and it worked. Please correct me if I am wrong.

Best wishes,
Dinesh
by dinesh169
Sat Jun 16, 2018 10:35 am
Forum: Electron-phonon
Topic: Spin orbit coupling and prefix.dyn files
Replies: 2
Views: 6003

Spin orbit coupling and prefix.dyn files

Hello Everyone, I am trying to use SOC in el-ph calculations. I found that with SOC in scf files, ph.x creates prefix.dyn$q.xml files but EPW looks for prefix.dyn$q files. I checked the lead example with SOC and found the same problem there. Since SOC does not change the phonon results significantly...