Search found 364 matches

by hlee
Mon May 16, 2022 4:07 pm
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 8
Views: 294

Re: Error in routine read_frequencies

Dear Ray: First, you need to remove the following two lines in your epw.in dis_win_min = -20d0 dis_win_max = 15d0 , and instead add the following line to your epw.in. bands_skipped = 'exclude_bands = 1-16' Then, you need to change (1) the number of Wannier functions and (2) the projections according...
by hlee
Fri May 13, 2022 4:06 pm
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 8
Views: 294

Re: Error in routine read_frequencies

Dear ray: I guess your issue is related to the band manifold for Wannierization; I think you need to exclude some of bands for Wannierization. I guess you are considering 46 bands in nscf calculation. Could you show me the eigenvalues of these 46 bands at one k point (for example, Gamma point)? You ...
by hlee
Thu May 05, 2022 5:21 pm
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 8
Views: 294

Re: Error in routine read_frequencies

Dear ray: Fermi energy coarse grid = 9.372692 eV Fermi energy is calculated from the fine k-mesh: Ef = 13.892011 eV Warning: check if difference with Fermi level fine grid makes sense I guess that your trouble is related to the large difference in the Fermi energy between coarse and find grids. Coul...
by hlee
Thu May 05, 2022 5:18 pm
Forum: Running the code
Topic: Inconsistency in the directory where the binary files are written
Replies: 3
Views: 1377

Re: Inconsistency in the directory where the binary files are written

Dear wuyu:

Could you provide us with your full epw.in and epw.out?

Sincerely,

H. Lee
by hlee
Tue May 03, 2022 4:50 pm
Forum: Running the code
Topic: EPW stop when reading “patterns.1.xml” file
Replies: 1
Views: 64

Re: EPW stop when reading “patterns.1.xml” file

Dear hellolori:

First I would suggest you to remove the following line in your nscf.in:
nosym=.true.
If you still encounter the error with this change, please provide me with the full EPW output.

Sincerely,

H. Lee
by hlee
Tue May 03, 2022 4:46 pm
Forum: Running the code
Topic: Error in routine read_xml_file (4): fatal error reading xml file
Replies: 5
Views: 1977

Re: Error in routine read_xml_file (4): fatal error reading xml file

Dear sabrine:
I am now doing a calculation of epsilon .x
Regarding epsilon.x, you need to ask your question on the quantum-espresso users forum (https://www.quantum-espresso.org/users-forum/).

Sincerely,

H. Lee
by hlee
Fri Apr 29, 2022 5:20 pm
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 8
Views: 294

Re: Error in routine read_frequencies

Dear ray:

It seems that you have troubles when restarting the calculations.
Could you confirm that (1) you are restarting calculations and (2) you have all necessary files for restart?

Sincerely,

H. Lee
by hlee
Thu Apr 28, 2022 4:25 pm
Forum: General discussion
Topic: EPW error
Replies: 5
Views: 201

Re: EPW error

Dear Hao Zhang: (from your 5-epw2.out) 2 Sym.Ops. (with q -> -q+G ) Progress kgmap: ######################################## kmaps : 0.42s CPU 7.76s WALL ( 1 calls) Symmetries of Bravais lattice: 24 Symmetries of crystal: 12 The two symmetry informations above are not consistent. And the solution is...
by hlee
Tue Apr 26, 2022 7:02 pm
Forum: Running the code
Topic: Electron phonon matrix element for all bands
Replies: 1
Views: 64

Re: Electron phonon matrix element for all bands

Dear Reza Vatan:

Could you show me your epw.in?

Sincerely,

H. Lee
by hlee
Fri Apr 22, 2022 10:09 pm
Forum: Running the code
Topic: dis_spheres_first_wann larger error
Replies: 5
Views: 150

Re: dis_spheres_first_wann larger error

Dear al7: First, I assume that you are performing spin-unpolarized calculation. I think that your chosen projections are not consistent with the number of Wannier functions. (from your *.win file) begin projections S:sp end projections num_wann = 18 Do you really want to use the sp hybrid orbital fo...