" matrix is singular" in 2D materials using EPW

General discussion around the EPW software

Moderator: hlee

Post Reply
guodonglin
Posts: 3
Joined: Mon Mar 29, 2021 5:56 am
Affiliation: CQU

" matrix is singular" in 2D materials using EPW

Post by guodonglin »

Dear all.
i calculate the transport property of 2D material, but i encounter the problem " Error in routine inv_mat (1): matrix is singular " using epw.
how to deal with it? thanks.

hlee
Posts: 320
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: " matrix is singular" in 2D materials using EPW

Post by hlee »

Dear guodonglin:

Could you show me the full outputs of nscf.out and epw.out with the inputs of nscf.in and epw.in?

Sincerely,

H. Lee

guodonglin
Posts: 3
Joined: Mon Mar 29, 2021 5:56 am
Affiliation: CQU

Re: " matrix is singular" in 2D materials using EPW

Post by guodonglin »

The attachment contains input and output of scf, nscf and epw,thanks.
Attachments
nscf and epw files.rar
input and putput of scf, nscf and epw
(56.9 KiB) Downloaded 43 times

hlee
Posts: 320
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: " matrix is singular" in 2D materials using EPW

Post by hlee »

Dear guodonglin:

You are using the old version of EPW v.4.0.0 and it is difficult for me to keep track of the origin of your issue.
Could you try to use the recent version of EPW (v5.4) and confirm that you still encounter the issue?

Sincerely,

H. Lee

Post Reply