Issues running epw.x to calculate the electro-phonon coupling

Post here questions linked with issue while running the EPW code

Moderator: stiwari

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by hlee »

Dear yq_zhao:
starting_magnetization(1)= 2.00e-1
starting_magnetization(2)= 0.00e+0
starting_magnetization(3)= 0.00e+0
It seems that you are performing noncollinear magnetic calculations (nspin=4) which is not supported in EPW.
Currently, EPW only supports (1) spin unpolarized and (2) nonmagnetic spin-orbit calculations.

Sincerely,

H. Lee

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Hi H. Lee

Thanks for you reply

So I need to modify the scf.in file in phonons and set noncolin=.true., lspinorb=.true. and starting_magnetization=0. And then redo the phonon calculation?

Sincerely,

yq_zhao

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by hlee »

Dear yq_zhao:

In addition, I would like to ask you to use the most recent version of QE & EPW, for instance, QE v7.1 with EPW v5.5 which can be downloaded at https://gitlab.com/QEF/q-e/-/releases .

PS) If you don't explicitly specify starting_magnetization, starting_magnetization is 0 in default, leading to the non-magnetic calculation.

Sincerely,

H. Lee

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