Electronic Structure

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Electronic Minimization:

Perform a simple electronic minimization:

electronicmin $structure $modification_1 $modification_2 ...

$structure refers to the base structure while $modification_n (optional) refers to additional moddifications to be added to the base structure (like addvacancy, addsubstitution, addadsorbate, etc. (see crystals, surfaces)).

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Density of States:

Calculate the density of states (DOS):

densityofstates $structure $modification_1 $modification_2 ...

$structure refers to the base structure while $modification_n (optional) refers to additional moddifications to be added to the base structure (like addvacancy, addsubstitution, addadsorbate, etc. (see crystals, surfaces)).

Besides the ones found in Tags / Variables, the following INCAR tags will also be added to the INCAR file. You can modify these as any other variable:

• LORBIT - Default = 11 (*)
• NEDOS - Default = 1001 (*)
• EMAX - Default =
• EMIN - Default =

(*) Notice how these defaults do not allways reflect the defaults as they are found in the VASP wiki.

A gnuplot input file will also be prepared automatically: gnup_$structure_$GGA

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Band Structure:

Coming soon ...

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