Good Morning!
After a successful run for the ground state of a spin-polarized system, I got the correspondent BoltzTraP2 input files for up and down spins (prtbltztrp 1).
Despite of this, when I try the BoltzTraP2 interpolation, it states “Assuming a non-spin-polarized calculation” and I got an error.
BoltzTraP2 can handle spin-polarized systems, but I did not find an explicit option for that, so I believe that this should be declared in the input files generated by ABINIT or somehow deduced by BoltzTraP2.
Could you, please, help me with this issue?
Thanks in advance,
Luis
Hi,
btp2 recognizes the dft code automatically and should run with the GSR.nx or EIG.nc files directly. Check their documentation and examples. There should no longer be any need to use prtbltz stuff. From the nc file btp2 can indeed recognize nsppol.
If you give it 2 separate old format files, there is no way for it to know you are running a single spin. In Btp1 this was managed by an input variable. In btp2 there is a python variable for spin degeneracy, but I don’t remember if you have access to it directly.
Anyhow, the doc for the abinit variable should be updated. Mea culpa I guess
Matthieu