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
LOCPOT file...Second data-set
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DannyVanpoucke
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LOCPOT file...Second data-set
Danny Vanpoucke
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https://dannyvanpoucke.be
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support_vasp
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Re: LOCPOT file...Second data-set
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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