[QE-users] Spin-orbit coupling (SOC) calculation with ultrasoft pseudopotential (USPP) using QE?

[Lorenzo Paulatto]

> it is said that the option *lspinorb= .TRUE.* works only for PAW 
> potentials and is not supported for ultrasoft pseudopotentials.
This is not true, spin orbit works perfectly fine with ultrasoft.

This also shows why it is important to get help about Quantum-ESPRESSO 
from a reputable source, like this email, where we easily cross-check 
each other.

That said, I don't think that using ultrasoft instead of PAW would 
improve your problem, and if it did it would be for the wrong reason, as 
PAW is supposedly more accurate.

But your input is a bit long to run, and I don't have the time to do a 
literature search of tantalium arsenides, if you want to get a precise 
answer you need to provide:
1. your results
2. the literature results
3. an explanation of why you think that 1 is different from 2

cheers

-- 
Lorenzo Paulatto - IMPMC/CNRS/SU Paris