As the question states, I am trying to determine the correct value for the isosurfaces of the charge density difference of two slabs and an interface using CHGCAR files from VASP. I have used the correct method (outlined in the VESTA manual) subtracting the slabs from the interface in VESTA, but I am not sure what value of isosurface should be used to obtain a meaningful visualization of the charge density difference at the interface. Should I do two different sets of isosurfaces, one for the positive and one for the negative, both different colors?? Or is the positive and negative representation together the best?? Thanks in advance for any and all help.
Dear Welch
I have attached to your the file that contains an explanation to determine the value of isosurfaces in VESTA for charge density difference, but I'm not sure exactly if this file is useful or not.
Dear Welch
I have attached to your the file that contains an explanation to determine the value of isosurfaces in VESTA for charge density difference, but I'm not sure exactly if this file is useful or not.
hamad,
thank you for sharing this but I am already aware of this link. It is not what I am looking for. I am curious about how to determine the actual value for the isosurface as it depends on the system. I wanted to know if there is a systematic way to determine the value so as to see a meaningful charge density image. I can get the image, I’m just not sure what realistic values of the isosurface are ...I read in one paper they used 0.00675 eV/A^3 but that barely results in any charge density showing in my system ...I tried 0.002 eV/A^3 and it looks ok I’m just not sure how to scientifically approach determining the isosurface value and not just guessing it
Dear Eric Welch, the iso surface value always will depend of the studied system. One very useful tool is to visualize the system with a slice of the iso surface rather than the iso surface.
Regards
Sinhue,
thanks for your response. I am interested in looking at the charge density difference of an interface so the isosurface value is important for showing the charge redistribution at the interface. How would the 2d slice help to determine the appropriate isosurface value, say from a plane through the atoms bonded at the interface??
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