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

[Paolo Giannozzi]

Now I know: it is a problem that occurs in magnetic systems with 
spin-orbbit interactions only: q and -q are no longer equivalent. This 
requires some non-trivial changes to the code, that will hopefully 
percolate to some future release

Paolo

On 08/02/2023 19:40, Juan Hernández-Tecorralco via users wrote:
> 
> Dear QE users,
> 
> I am not sure if this has been discussed before. 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.
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       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?
> 
> 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