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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.

enter image description here

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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 spin 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.

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

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