occupation matrix rotation

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michaela._fechner
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occupation matrix rotation

#1 Post by michaela._fechner » Tue May 25, 2021 12:53 pm

Dear all,

may I ask if there is a way to compute the occupation matrix, which VASP prints out for LDAUPRINT = 2, in a different frame. What I meant is that VASP computes this matrix for the real spherical harmonics oriented along the global axis. However, if I want to know this projection on a different axis how should I go about it? In principle, I could rotate the global frame via the lattice vectors, which however is quite inconvenient if I have multiple distorted octahedra with different axis.
So is there a way to specify a lokal axis for this projection,
or
does anybody has a reference how to rotate the occupation matrix VASP computes by hand?

thanks for any reply.

andreas.singraber
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Re: occupation matrix rotation

#2 Post by andreas.singraber » Thu Jun 10, 2021 11:17 am

Hello!

Sorry for the late reply.. unfortunately there is no feature built into VASP to allow for this rotation. I am not sure if it is relevant for your work but maybe you find this information useful:

https://www.chemistry.tcd.ie/staff/peop ... thodology/

There is also a patch for VASP 5.4.4 available on Github here:

https://github.com/WatsonGroupTCD/Occup ... ol-in-VASP

Best,
Andreas

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