Search found 15 matches

by psharma
Fri Dec 02, 2022 1:23 am
Forum: Running the code
Topic: Error with epwread = .true., "Restart is done without reading PWSCF save file."
Replies: 2
Views: 2083

Error with epwread = .true., "Restart is done without reading PWSCF save file."

Hi all, I'm trying to restart a calculation where I believe it should read previously written files from the disk (all needed files such as crystal.fmt, epwdata.fmt, etc are present in the disk). But I'm getting the following statement printed in my output which I don't understand ------------------...
by psharma
Thu Sep 15, 2022 5:30 pm
Forum: General discussion
Topic: Clarification on "Summed el-ph coupling"
Replies: 2
Views: 1627

Re: Clarification on "Summed el-ph coupling"

Hi Hari,

Thanks a lot. I understand now :)

Best,
Prachi.
by psharma
Tue Sep 13, 2022 7:46 pm
Forum: General discussion
Topic: Clarification on "Summed el-ph coupling"
Replies: 2
Views: 1627

Clarification on "Summed el-ph coupling"

Hi everyone,

I wanted to ask what is the "Summed el-ph coupling" printed in the end of .a2f output file?
Also, just to clarify "Integrated el-ph coupling" is the lambda integrated over frequency, right?

Thanks!

Best regards,
Prachi.
by psharma
Thu Sep 08, 2022 10:34 pm
Forum: Running the code
Topic: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations
Replies: 4
Views: 1744

Re: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations

Hi Hari, Thanks for your reply. Yes, the coupling constant is very small. I've a small question, the output files have '*******' in place of Tc. Does this mean its zero? Because if I plug the numbers for coupling constant and w_log in the output file to find Tc, I got a very large number. Thanks aga...
by psharma
Sat Sep 03, 2022 1:58 pm
Forum: Running the code
Topic: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations
Replies: 4
Views: 1744

Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations

Dear all, I'm trying to find superconducting properties of PdCoO2 solving isotropic Eliashberg equations. I've been able to get correct band structure using wannierization and phonons with tag lifc=TRUE. But whenever I try to solve Eliashberg equations, I get very large values of Allen-dynes Tc, whi...
by psharma
Wed Aug 03, 2022 11:20 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 5227

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Hi Hari, Thanks a lot for your reply. I'm sorry for the vague question. My question was based on my result that if I take "default" value lifc = False, I got incorrect phonon dispersion but a correct dispersion with it being true. So, I don't quite fully understand that how the phonon wannierization...
by psharma
Wed Jul 20, 2022 1:33 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 5227

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Dear H. Lee and Hari, As per your suggestion, I performed epw with lifc=.True. with asr = "simple". I'm able to reproduce the phonon dispersion of matdyn correctly. To understand it correctly, now my dynamically matrices are evaluated using ifc.q2r file and not with wannierization, right? Please kin...
by psharma
Sun Jul 17, 2022 10:27 pm
Forum: General discussion
Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Replies: 10
Views: 5227

Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

Hi Hari,

I have use zasr = 'simple' in my q2r input file. So, the default value of EPW should work in my case.

Best regards,
Prachi.