[Wien] Boltztrap for spin polarized materials

[Gavin Abo]

In a terminal, run:

path-to-BoltzTraP/src/x_trans -h BoltzTraP

Change path-to-BoltzTraP to where BoltzTraP is located on your system.  
For example, path-to-BoltzTraP on my system is "~/boltztrap-1.2.5":

~/boltztrap-1.2.5/src/x_trans -h BoltzTraP

In the output, you should see that you need the -up and -dn flags to run 
a spin polarized calculation.  However, the spin polarized calculation 
needs to be a non-parallel calculation.

The gather_energy.pl in "path-to-BoltzTraP/util" only works for parallel 
non-spin polarized calculations, but you could try to modify it so that 
it might work for parallel spin polarized and parallel spin orbit 
calculations.  I have such a modified file, but it is a bit untested.  
If you want the modified file, let me know.

On 3/8/2015 7:06 AM, Murugan Sundareswari wrote:
> Dear All,
>
> We have been working on transport properties for some materials. We 
> were able to run boltztrap for normal materials. However when we run 
> scf with spin polarized calculation, Boltztrap does not work and gives 
> an error "ERROR IN OPENING FILE (look in output)"
>
> We are not sure if Boltztrap can be run for "spin polarized" 
> materials. we tried both normal and -so where in we get same error in 
> both cases...
>
> Could some one highlight if we need to link any file or is it not 
> possible to use Boltztrap code for spin poplarized materials?
>
> Regards