# How to visualize spin density isosurfaces?

What is the package used for visualization of spin density isosurfaces in VASP like the ones shown below? A simple example/tutorial would be very appreciated.

You can use the packages VASPKIT and VESTA to realize this. Here I just outline the whole flow to obtain spin-related density. I assume you are considering magnetic materials.

• Relax your structure in spin-polarized mode (ISPIN=2).

• Self-consistent calculation with your relaxed structure in the spin-polarized mode. Remember to output the CHGCAR file, which contains the information of charge density and also spin density.

• Use the VASPKIT to extract the data stored in CHGCAR file [vaspkit==> option 31]:

• 311: output charge density: CHARGE.vasp
• 312: output spin density: SPIN.vasp
• 313: output spin-up and spin-down separately: SPIN_UP.vasp and SPIN_DW.vasp
• Visualize these output files XXX.vasp with VESTA.

• What is the best/meaningful value of isosurface level to take ? or I can take whatever I want ? Mar 17, 2021 at 12:36
• @ChiKou Yes, you can set it as you want! But always use the same values if you want to do some comparisons.
– Jack
Mar 17, 2021 at 12:54
• Can I use even smaller values like 0.0001ang ? Mar 17, 2021 at 17:35
• You can. But you must say what the value is in the caption of your figure.
– Jack
Mar 18, 2021 at 0:58