Search found 172 matches

by roxana
Sat Jul 25, 2020 4:17 pm
Forum: General discussion
Topic: Regarding Tc of MgB2
Replies: 10
Views: 7822

Re: Regarding Tc of MgB2

Hi,

Can you please provide all your input files (scf, nscf, and epw)? What is the code version that you are using?

Thanks,
Roxana
by roxana
Fri Jul 24, 2020 4:46 pm
Forum: General discussion
Topic: Regarding Tc of MgB2
Replies: 10
Views: 7822

Re: Regarding Tc of MgB2

Hi Sandeep,

Are you using the same NC pseudopotentials as provided in the EPW example?

Best,
Roxana
by roxana
Thu Jul 23, 2020 3:33 pm
Forum: General discussion
Topic: Regarding cartesian points in epw.in for MgB2
Replies: 8
Views: 4879

Re: Regarding cartesian points in epw.in for MgB2

Hi Sandeep,

The 4th column gives the weight of each irreducible q-point.

Best,
Roxana
by roxana
Thu Jul 23, 2020 3:32 pm
Forum: General discussion
Topic: gap_distribution_FS routine/problem of spiky gap distribution
Replies: 7
Views: 4535

Re: gap_distribution_FS routine/problem of spiky gap distribution

You can comment the line in the code that checks that the smearing degaussw is not more than 1/4 of fsthick and recompile the code. However, I would not recommend doing that since degaussw is used in other parts of the code as well. Instead you can define weight based on the smearing value you would...
by roxana
Tue Jul 21, 2020 3:50 pm
Forum: General discussion
Topic: gap_distribution_FS routine/problem of spiky gap distribution
Replies: 7
Views: 4535

Re: gap_distribution_FS routine/problem of spiky gap distribution

Hi,

This step is only meant indeed for visualization purposes. If you increase the smearing value you should get a smother curve.

Best,
Roxana
by roxana
Fri May 15, 2020 4:00 pm
Forum: Running the code
Topic: SCDM-k bug with different pseudopotentials?
Replies: 17
Views: 10396

Re: SCDM-k bug with different pseudopotentials?

Hi,

Just to add to Hyungjun email. SCDM-k implementation in EPW and pw2wannier.f90 subroutines should be the same unless some modifications were done in the pw2wannier.f90 implementation sometime after the release of QE 6.5 in November 2019.

Best,
Roxana
by roxana
Fri May 08, 2020 10:55 pm
Forum: Running the code
Topic: Pb superconducting properties calculation (tutorial at 2018 ICTP school)
Replies: 5
Views: 3799

Re: Pb superconducting properties calculation (tutorial at 2018 ICTP school)

Hi, If you plan only to run isotropic ME starting from a file you need to use something like in the following input -- &inputepw prefix = 'lead' amass(1) = 207.2 outdir = './' ep_coupling = .false. elph = .false. kmaps = .false. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false....
by roxana
Fri May 01, 2020 3:14 pm
Forum: Running the code
Topic: Pb superconducting properties calculation (tutorial at 2018 ICTP school)
Replies: 5
Views: 3799

Re: Pb superconducting properties calculation (tutorial at 2018 ICTP school)

Hi, As shown in all examples on EPW there are two sets of grids for both electrons and phonons: 1) the starting coarse grids that have to be uniform and consistent with nscf and phonon calculations and k- grid should be the same as the nscf calculation nk1 = XXX nk2 = XXX nk3 = XXX q-grid should be ...
by roxana
Thu Oct 10, 2019 5:16 pm
Forum: General discussion
Topic: existence of the superconducting gap
Replies: 1
Views: 2053

Re: existence of the superconducting gap

Yes, you can calculate the superconducting gap by solving the Migdal-Eliashberg equations.
by roxana
Thu Oct 03, 2019 12:54 pm
Forum: General discussion
Topic: Will EPW work if one uses nat_todo variable in QE?
Replies: 1
Views: 2052

Re: Will EPW work if one uses nat_todo variable in QE?

Most likely it won't work.