[QE-users] el-ph calculation with SOC Ver. 7.0, 7.1

[Paolo Giannozzi]

On 08/02/2023 19:40, Juan Hernández-Tecorralco via users wrote:

> I am not sure if this has been discussed before

not here, but it is a known problem. Unfortunately it is unknown who 
told me to disable that specific case (which I did) and why.

> When I try to perform an electron-phonon calculation in Quantum Espresso 7.0 or 7.1, 
> I get the following warning if the spin-orbit coupling is included in my systems.

it's not a warning, the code stops
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine phq_readin (1):
>       el-ph coefficient calculation disabled in noncolinear/spinorbit case
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> Is there a way to enable the el-ph calculation with SOC?

there are several ways to compute the electron-phonon coefficients. EPW 
does not suffer from the unknown problem (or more exactly, the known 
problem of unknown origin) above

Paolo

> 
> Any help would be appreciated,
> 
> Greetings.
> 
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216