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Results tagged with siesta
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user 4659
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
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Default ways to compute decomposition and formation enthalpies in Siesta
I wonder if there is a straightforward way to reproduce these results in Siesta.
Also, in the computations section, the total energy is reported per calculation. …
2
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Generating SIESTA FDF File from xyz or vasp?
I use SIESTA regularly so I'll tell you the way I do it. You can use sisl as @nickpapior proposed, so I will give you a different alternative. … Then, in the top left corner, you have the option of saving the molecule in SIESTA format. This is nice when you have a molecule with many atoms. …