P4VASP and partial DOS

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P4VASP and partial DOS

#1 Post by hong_tang1 » Thu Oct 14, 2021 10:41 pm

Dear vasp masters,

I have 2 questions about P4VASP and partial DOS, please help me out.

1. Does P4VASP v0.3.29r1 correctly interpret data from vasp5.4.4 with LORBIT= 14? (please note that , not LORBIT= 11). I am not sure which one is more recently released, and are they compatible?

2. If the p4vasp is good for interpreting the vasp data (via vasprun.xml), then my question is : in a noncollinear+SOC run, when I use p4vasp to check the partial DOS results, I saw p4vasp shows the spin up and down. But the vasp manual says: " For non-collinear calculations, information on the individual spinor components is available only for the site projected density of states:
energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...
In this case, the (site projected) total density of states (total) and the (site projected) energy resolved magnetization density in the {\displaystyle x}x (mx), {\displaystyle y}y (my) and {\displaystyle z}z (mz) directions are available."
It seems to me there is no spin up or down there. The DOS is resolved respect to mx,my, or mz. right? If so, how can p4vasp show spin up or down?

I appreciate your help very much.


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