[QE-users] electron phonon coupling

[patrizio.graziosi at cnr.it]

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 at 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 <
> soumendra1591 at 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