[QE-users] SOC VC-RELAX

[Omar Ashour]

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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