Looking at documentation on "Band decomposed chargedensity", I don't see any way to use LPARD to get a charge density for the two different spins.
Can it be done?
Someone asked a similar question 3 yrs ago:
https://cms.mpi.univie.ac.at/vasp-forum ... pin#p14289
But no one answered.
VASP admins, can you clear this up? If it's not possible, this should be added to VASP. All the other data in VASP can be analyzed per spin component.
Is it impossible to get spin selected charge density?
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Re: Is it impossible to get spin selected charge density?
Spin polarized calculation provides the charge density which is recorded in CHGCAR in two datasets.
First part is the total electron density (spin-up plus spin-down) and the second part is the magnetisation
(spin-up minus spin-down). There are no tools offered for the extraction of spin-up and spin-down
components, but this can be done using a simple code which reads the CHGCAR and makes
a simple arithmetic treatment.
First part is the total electron density (spin-up plus spin-down) and the second part is the magnetisation
(spin-up minus spin-down). There are no tools offered for the extraction of spin-up and spin-down
components, but this can be done using a simple code which reads the CHGCAR and makes
a simple arithmetic treatment.