LOCPOT file...Second data-set

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LOCPOT file...Second data-set

Postby DannyVanpoucke » Mon Apr 16, 2018 2:03 pm

Dear Vasper's,

For a project with a collaborator, I need to transform my LOCPOT files into cube format. This isn't that much of a problem, and the code to do so was quickly written.
However, to this day I assumed the LOCPOT file only contains one data-block, but apparently there are two data-blocks present, and , more importantly, they are different.
I used LVTOT=.TRUE. only and ISPIN = 2 in a VASP 5.4.4 calculation.
So this means the LOCPOT file should contain ionic+hartree+XC contribution to the electrostatic potential.

Can anyone shed some light on this? Is this an artifact of the ISPIN=2 option, or are different components of the electrostatic potential written to separate datasets?

Best,
Danny
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