EPW Forum

Dear H. Lee,

Everything works fine now that I have written use_ws=.true. and kept same consistency with the first epw calculations.
Thanks.

Kind Regards,
Aurelien

Dear H. Lee, I have done all the suggestions you brought. Thanks, it seems to select 238 qpoints and rewrite select.fmt correctly 238 for the two first lines. So let see when it finishes if the band structure found is coherent. I guess I got stuck for inconsistency values between epw.in and epw2.in ...

Dear H. Lee,

I also 'd like to add than in previous epw versions I got a good calculation of the phonon dispersion.
At the time I used 20 bands in the nscf and epw scripts.

Please see the attached figure.

Regards,
Aurelien

Dear H. Lee, I have run again the calculations to make sure I haven't missed anything preparing the inputs for epw. First, I run scf phonons q2r and matdyn in a separate folder. Then, I use the python script pp.py to save the .dyn files for epw. In the epw folder, I run scf nscf and epw. (3) Did you ...

Dear H. Lee, Thank you for the reply and for clarrifying what role does play fsthick in the calcualtions. Please find attached the epw.in/out files as well as epw2.in/out I used to plot the interpolated bands. As discussed previously, the number of q-points drop to 0 in the second step. Hence, I ...

Hi, I have seen the v5.3 has been released. I need some help with the variable fsthick. I have set this variable fsthick=1 for the wannierization step and writing down the epb files, which would correspond to the first step that Mehmet (previous post) or the school example did (available online at ...