Search found 190 matches

by hpaudya1
Tue Oct 31, 2023 2:33 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 12019

Re: inconsistent nscf and elph k-grids

Hi Shubham,

That's great.

Happy EPWing,
Hari
by hpaudya1
Mon Oct 30, 2023 2:39 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 12019

Re: inconsistent nscf and elph k-grids

Hi Shubham, Could you double check your nscf.out file if it has 216 k-points printed or not? Sometimes, because of symmetry, QE prints more number of k-points that the supplied. If it is so, I recommend using 'calculation = 'bands'' instead of 'nscf' in the nscf.in. I hope it helps. Happy EPWing, Hari
by hpaudya1
Tue Sep 12, 2023 2:10 pm
Forum: Running the code
Topic: Inconsistent behavior of quasiparticle DOS with increasing temperature
Replies: 4
Views: 9063

Re: Inconsistent behavior of quasiparticle DOS with increasing temperature

Hi Shubham, It looks like your calculations are not converged with respect to number of Mastubara frequency points. What is the value of 'wscut' used (and 'nswi' at different temperature) in your calculations? As the temperature increases, the value of 'nswi' decreases with fixed 'wscut'. I recommen...
by hpaudya1
Fri Sep 08, 2023 2:19 pm
Forum: Running the code
Topic: Neglecting acoustic sum rule
Replies: 2
Views: 21554

Re: Neglecting acoustic sum rule

Hi NFH, It would be appreciated if you could sign your name and affiliation in your future posts. You can use asr_typ = 'no' in EPW with a small modification in the code as the following. 1) replace CALL set_asr2(asr_typ, nqc1, nqc2, nqc3, ifc, zstar, nat, ibrav_, tau_) by IF (asr_typ /= 'no') CALL ...
by hpaudya1
Fri Sep 08, 2023 2:00 pm
Forum: Electron-phonon
Topic: Perform electron-Phonon coupling
Replies: 1
Views: 10493

Re: Perform electron-Phonon coupling

Hi Lavoisier, 1 and 2. The interpolated band/phonon looks good. In the band structure, the top and bottom bands with PW are not included in the wannierization, so you do not see in the EPW calculation. 3. I think, you need to read EPW documentation in more details. 4. No, EPW does not help improve t...
by hpaudya1
Thu Aug 17, 2023 2:27 pm
Forum: Running the code
Topic: The electron band using Wannier code look very different that from EPW code
Replies: 2
Views: 14406

Re: The electron band using Wannier code look very different that from EPW code

Hi Wenjiang,

On top of Sabya's question, could you send us your inputs/outputs and plots?

Happy EPWing,
Hari
by hpaudya1
Thu Aug 17, 2023 2:23 pm
Forum: Running the code
Topic: NaN sup. gap in Pade approximation
Replies: 1
Views: 13199

Re: NaN sup. gap in Pade approximation

Hi Timon,

Looks like your Pade approximation did not reach convergence. I recommend decreasing the value of npade (https://docs.epw-code.org/doc/Inputs.html#npade) in your input file. I hope it helps.

Happy EPWing,
Hari
by hpaudya1
Wed Jun 07, 2023 4:17 pm
Forum: Running the code
Topic: Error in opening file ./XX.ephmat/freq
Replies: 1
Views: 2883

Re: Error in opening file ./XX.ephmat/freq

Hi wqy1,

Please set 'ephwrite = .true.' in your input so that the XX.ephmat directory will be created and required data will be written to files to solve the Eluiashberg equations.

Happy EPWing,
Hari
by hpaudya1
Wed Jun 07, 2023 4:15 pm
Forum: Running the code
Topic: somethings wrong in my calculation
Replies: 1
Views: 2760

Re: somethings wrong in my calculation

Hi wqy1, It looks like you do not have required files to solve eliashberg equations. They are; 'egnv', 'freq', 'ephmatXX', and ikmap (inside Ca2H.ephmat directory in your case) and can be obtained by setting 'ephwrite = .true. It would have been easy for us to investigate your error if you could sha...
by hpaudya1
Wed May 17, 2023 5:28 pm
Forum: Running the code
Topic: type of phonon mode
Replies: 2
Views: 11245

Re: type of phonon mode

Hi Prof. Valery, To determine the type of mode, we need to examine the phonon vibration properties (patterns) with respect to q near the Γ point. EPW does not sort these modes with respect to the mu index. You can visualize the vibration patters (you can see the displacements given in your .dyn1 fil...