[QE-users] SOC VC-RELAX

[Abiodun Odusanya]

Thank you for your response.

Abiodun Odusanya

Graduate Assistant of Mechanical Engineering

North Carolina A & T State University

1601 East Market Street

Greensboro, NC 27411

On Sat, Mar 30, 2024, 11:51 PM Omar Ashour via users <
users at lists.quantum-espresso.org> wrote:

> For many systems, it can be reasonable to perform a relaxation without SOC
> then use the resultant structure in subsequent calculations with SOC turned
> on.
>
> The easiest way to check is to do the relaxation without SOC, then do an
> SCF calculation with SOC and check the pressures/forces against the NSOC
> case. If SOC only leads to small changes, within some problem-dependent
> convergence criteria, then this is a reasonable route.
>
> I don't have experience with EPW specifically, but phonon calculations in
> general tend to require tighter convergence of the forces and pressure than
> standard electronic calculations.
>
> Omar A. Ashour
> UC Berkeley
>
> > On Mar 30, 2024, at 7:54 PM, Abiodun Odusanya <
> aaodusanya at aggies.ncat.edu> wrote:
> >
> > 
> > Hi all,
> >
> > I want to run an EPW calculation with spin orbit coupling but my
> structure is a large one, about 40 atoms in the unit cell. The vc-relax
> calculation with SOC turned on is very expensive on a 12x12x12 grid, can I
> relax the structure without SOC, then use the structure with SOC turned on
> for my EPW calculation?
> >
> > Abiodun Odusanya
> >
> > Graduate Assistant of Mechanical Engineering
> >
> > North Carolina A & T State University
> >
> > 1601 East Market Street
> >
> > Greensboro, NC 27411
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> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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