Hi, I'm trying on adsorbing molecules (which are used as organic electrolytes for Li-ion batteries) onto the Cu(111) surface. I want to visualize the charge distribution between the molecule and the surface, so I'm calculating the charge density difference using VASPkit.
However, even though only the adsorbate was changed, the minimum and maximum values of the isosurface F varied. This makes it difficult to compare the structures in VESTA using the same isosurface settings.
So, my question is ..
1) How can I adjust the isosurface range manually?
2) Which tags in INCAR should be adjusted?
Here's my INCAR tag. for all system I used this INCAR tag. (For single point calculations)
LCHARG = .TRUE.
LREAL = AUTO
NELM = 120
ENCUT = 520
ALGO = Normal
EDIFF = 1E-05
#EDIFFG = -0.02
ISPIN = 2
IBRION = 2
NSW = 0
ISIF = 2
ISMEAR = 0
SIGMA = 0.02
ISYM = 0
Thanks.
Suseong Hyun Hi there,
If you are using VESTA then you want to go check properties...
then go to the 'isosurfaces' section
you need first to select your isosurface
and what you are looking for is the 'isosurface level' (isosurface value) and you can change it however you want (you would want to use the same isovalue for both plots for a fair comparison)
Note that it has the same unit as your charge density unit so adjust it accordingly!
Regards.
Youssef Chlikhy, Thanks for your reply. I have one more quick question.
In the isosurface section, you can see the minimum and maximum ( F(min) and F(max)) values.
In your attachments, the minimum and the maximum are about -0.13 and 0.16, respectively.
How can I adjust this value manually?
Can I constraint this value in the VASP INCAR file?
Suseong Hyun what are those F(min) and F(max) values for?
i am not a VASP user so I can't help you in that regard you'll have to refer to the manual and see if you can!
regards
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