[Wien] Boltztrap for spin polarized materials

[Murugan Sundareswari]

Hi Gavin

Thanks it works...

Thanks for your input...
Regards

On Sun, Mar 8, 2015 at 9:11 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
>>
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