Search found 396 matches

by hlee
Thu Dec 01, 2022 3:28 am
Forum: General discussion
Topic: EPW-pp.py of PAW
Replies: 1
Views: 9

Re: EPW-pp.py of PAW

Dear LiuHD:

Yes, in previous versions of QE, there are many redundant files with zero size. I fixed this issue in QE v7.0. s

Well, I don't recommend to use PAW or USPP with EPW; rigorously speaking, some symmetry relation is broken in that cases. Use NCPP instead.

Sincerely,

H. Lee
by hlee
Thu Dec 01, 2022 3:24 am
Forum: General discussion
Topic: Error in routine elphsum2 (1):kpoint not found
Replies: 1
Views: 7

Re: Error in routine elphsum2 (1):kpoint not found

Dear rxzh:

In this example, you can't choose an arbitrary k point; the chosen k point should be included in the irreducible BZ of the previous scf calculation.
For instance, in this example you can choose the following k point:

Code: Select all

  kx = -0.5
  ky = -1.0
  kz = 0.0
Sincerely,

H. Lee
by hlee
Wed Nov 09, 2022 5:20 pm
Forum: General discussion
Topic: HOW to insert image?
Replies: 1
Views: 350

Re: HOW to insert image?

Dear 1504463450: There are two ways for the insertion of images: (1) Click the "Attachments" button, attach the files, and click the "Place inline" button: Screen Shot 2022-11-09 at 11.16.08.png (2) Add a direct link to the image and put [img] [/img] tags around it (or by clicking the "Insert image"...
by hlee
Mon Nov 07, 2022 4:53 pm
Forum: Theory
Topic: EPW velocity Definition between QE-6.0 and QE-7.0
Replies: 3
Views: 227

Re: EPW velocity Definition between QE-6.0 and QE-7.0

Dear Vahid Askarpour: Please use the recent versions of EPW. Since EPW v5.4, the expression of dme has changed to make it include the non-local part of pseudopotential and along with this change, the factor of 2 have been removed. PS) At this point, I don't remember whether the factor of two should ...
by hlee
Tue Oct 18, 2022 5:25 pm
Forum: Running the code
Topic: Tutorial B-doped Diamond scf.out
Replies: 6
Views: 259

Re: Tutorial B-doped Diamond scf.out

Dear Aa410733031:

In general, after scf calculations, you have charge density, wave functions, and the collection of some outputs in XML format in the prefix.save directory.

Sincerely,

H. Lee
by hlee
Mon Oct 17, 2022 5:00 pm
Forum: Running the code
Topic: Tutorial B-doped Diamond scf.out
Replies: 6
Views: 259

Re: Tutorial B-doped Diamond scf.out

Dear Aa410733031:

Generally speaking, you can ignore it; it is harmless.

Sincerely,

H. Lee
by hlee
Mon Oct 17, 2022 4:57 pm
Forum: General discussion
Topic: EPW calculations freeze without stop and errors
Replies: 5
Views: 319

Re: EPW calculations freeze without stop and errors

Dear pfliu89:

Could you provide all inputs and outputs (nscf, ph, and epw calculations)?
In addition, could you confirm you encountered the same issue if you don't use 2D correction?

Sincerely,

H. Lee
by hlee
Mon Oct 17, 2022 4:53 pm
Forum: Running the code
Topic: EPW calculation stuck at reading .ephmat files
Replies: 2
Views: 195

Re: EPW calculation stuck at reading .ephmat files

Dear al7:

I think your issue is not related to the nosym flag.

Could you tell me the system under which you are performing calculations?

I had similar (very strange) problem on NERSC Cori which occurs at the first stage of superconductivity calculation.

Sincerely,

H. Lee
by hlee
Tue Oct 11, 2022 9:31 pm
Forum: Running the code
Topic: size mismatch error
Replies: 4
Views: 263

Re: size mismatch error

Dear 1504463450: nbndsub = 5, wannierize = .true. num_iter = 500 dis_froz_max= 5 proj(1) = 'Li:p' proj(2) = 'B:p' proj(3) = 'C:p' As you can see, the number of Wannier functions is not consistent with the projections. How many atoms in you cell? For example, if there are three atoms (one Li, one B, ...
by hlee
Fri Oct 07, 2022 7:54 pm
Forum: Running the code
Topic: size mismatch error
Replies: 4
Views: 263

Re: size mismatch error

Dear 1504463450:

Could you show me your epw.in?

Sincerely,

H. Lee