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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