Can EPW use fully relativistic ultra-soft or PAW PSP ?

[Ruichun]

Dear EPW developers?
Can EPW uses fully relativistic ultra-soft or PAW pseudopotentials? Recently I wanted to use EPW with spin-orbital effects. I know that pw2wannier90.x only supports the fully relativistic Norm-conserving pseudopotentials.( NCLS calculation not implimented with USP)
Best,
Ruichun Xiao

[sponce]

Dear Ruichun Xiao,

EPW only supports norm-conserving PSP (with and without non linear core-correction).

Its possible to run EPW with SOC using NC psp though.

We plan to add ultrasoft support in the future.

Best,

Samuel

[Ruichun]

Dear Samuel,
Thanks for your reply! And looking forwards to the new function!
Does EPW support the scalar-relativistic ultra-soft PSP? I remember that the paper (Comput. Phys. Commun. 181, 2140 (2010).) wrote that EPW supports the Vanderbilt ultrasoft PSP. And other kinds of ultra-soft PSP can be supported now?
Anticipating your reply!
Best regards,

Ruichun Xiao

[sponce]

Dear Ruichun Xiao,

I'm afraid that EPW does not support ultrasoft psp (any kind) at the moment.
There are some bits in the code but its not tested and I doubts it would works flawlessly. However you may give it a shot but we do not officially supports it in EPW 4.

Best,

Samuel