Hi Sumedra,
I encountered the same issue - I'm also interested in exploring e-ph
interaction - and I think that in doing ph. calc. you should simply
avoid using the SOC.
Does this affect the e-ph evaluation in, for example, cobalt or
bismuth? I dont' know...
A side question: in ferromagnetic metals is it possible to consider
the different spin up and spin down bands when doing e-ph calc.? I
guess no because we would need of SOC, but hopefully I'm wrong...
I see the limited usefulness of my answer, let's also wait for the
developers...
Patrizio
Soumendra Kumar Das via users <users@lists.quantum-espresso.org> ha scritto:
The tutorial suggested including SOC for heavy elements. But I got this
error. Please kindly suggest me what to do on this
*Thanks and Regards*
*Soumendra Kumar Das*
*Postdoc. Research Scholar*
*School of Physical Sciences*
*National Institute of Science Education and Research (NISER), *
*Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*
*PIN – 752050, Odisha, INDIA*
On Mon, Jul 4, 2022 at 12:54 PM Soumendra Kumar Das <
soumendra1...@niser.ac.in> wrote:
Dear QE users,
I was trying for el-ph calculation with spin orbit coupling but got an
error.
Error in routine phq_readin (1):
el-ph coefficient calculation disabled in noncolinear/spinorbit case
*Thanks and Regards*
*Soumendra Kumar Das*
*Postdoc. Research Scholar*
*School of Physical Sciences*
*National Institute of Science Education and Research (NISER), *
*Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*
*PIN – 752050, Odisha, INDIA*
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
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