Search found 7 matches

by anyipeng
Tue Jan 26, 2021 12:11 pm
Forum: General discussion
Topic: phonon dispersion projected on each atom
Replies: 3
Views: 14138

Re: phonon dispersion projected on each atom

Thank you Dr. Lee.

Would anybody like to share a script to achieve this functionality?

Thanks. :oops:
by anyipeng
Tue Jan 26, 2021 2:25 am
Forum: General discussion
Topic: phonon dispersion projected on each atom
Replies: 3
Views: 14138

phonon dispersion projected on each atom

Dear Sir,

How to obtain the phonon dispersion weight of each atom by QE 6.6, to plot the phonon band projections on each atom?

Thanks.

Yipeng

HTU
by anyipeng
Sun Nov 01, 2020 7:52 am
Forum: General discussion
Topic: integrated electron-phonon coupling strength λ
Replies: 2
Views: 2262

Re: integrated electron-phonon coupling strength λ

Thank you, Dr. Paudyal.

The development-version works now.

Thanks again. I am new user of QE and EPW. :oops:

anyipeng
by anyipeng
Sat Oct 31, 2020 2:31 pm
Forum: General discussion
Topic: integrated electron-phonon coupling strength λ
Replies: 2
Views: 2262

integrated electron-phonon coupling strength λ

Dear Sir,

As follwing the example of MgB2 (https://docs.epw-code.org/doc/MgB2.html) by QE 6.6, how to obtain the data of integrated electron-phonon coupling strength λ to plot the Fig. 2?

Thanks.
by anyipeng
Fri Oct 30, 2020 12:21 am
Forum: General discussion
Topic: kpoint more than 10000
Replies: 4
Views: 3674

Re: kpoint more than 10000

Thank you so much, Lee. Great Job.
by anyipeng
Thu Oct 29, 2020 12:05 pm
Forum: General discussion
Topic: kpoint more than 10000
Replies: 4
Views: 3674

Re: kpoint more than 10000

Thank you Roxana. The XXX.eig file is right now for the 24x24x24 kmesh. However, it produces another error after performing "wannier90.x w90", as follows, Starting a new Wannier90 calculation ... Reading overlaps from w90.mmn : Created on 29Oct2020 at 16:55:23 Error reading w90.mmn: 5***** -1 0 0 0 ...
by anyipeng
Wed Oct 28, 2020 1:04 am
Forum: General discussion
Topic: kpoint more than 10000
Replies: 4
Views: 3674

kpoint more than 10000

Dear Sir, For the calculation of QE+W90 with a kpoint mesh more than 10000 (such as 24x24x24), the first two columns of the XXx.eig file obtained after the calculation of "pw2wannier90.x < pw2wan.in > pw2wan.out" become one column, such as, 13 9999 19.817883726254 14 9999 22.630310625533 15 9999 23....