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5 votes

problem calculating formation energy per atom using vasp

To put it simply, your code has some issues. It doesn't calculate the formation energy per atom. Basically, what you did is: ...
Abdul Muhaymin -Free Palestine's user avatar
4 votes

Tool for plotting spin texture

In addition to what Tyler suggested, the open source ParaView can also create such plots. The learning curve is somewhat steep, but as a 3D visualization software it's very powerful and IMHO worths ...
Neinstein's user avatar
  • 323
2 votes

Tool for plotting spin texture

Cool question. I use Mayavi for volumetric plots only, but I know it can do stuff like this. However, I find it kinda hard to use and even harder to install and get working on Ubuntu 18.04/22.04. I ...
Tyler Sterling's user avatar
3 votes

How to identify small molecules in a structure without bonds

You can use some clustering algorithm, or a mixture model. E.g., in Julia: using Clustering This will import the Clustering.jl library. Then, a function to read ...
Vladislav Gladkikh's user avatar

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