Setting up an electronic minimization: Difference between revisions
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'''Step 1:''' Create a {{FILE| POSCAR}} file containing the structure for which you want to compute the electronic groundstate. External Python tools like the [https://wiki.fysik.dtu.dk/ase/ase/build/build.html#module-ase.build Atomic Simulation Environment] can help create structures. | '''Step 1:''' Create a {{FILE| POSCAR}} file containing the structure for which you want to compute the electronic groundstate. External Python tools like the [https://wiki.fysik.dtu.dk/ase/ase/build/build.html#module-ase.build Atomic Simulation Environment] can help create structures. | ||
'''Step 2:''' Create a suitable {{FILE| POTCAR}} file by following the instructions on our [[ | '''Step 2:''' Choose an exchange-correlation (XC) functional appropriate for your material and quantity of interest according to the [[Best practices for choosing an XC functional | best practices for choosing an XC functional]] page. | ||
'''Step 3:''' Create a suitable {{FILE| POTCAR}} file by following the instructions on our [[Preparing a POTCAR | preparing a POTCAR]] page. | |||
== Recommendations and advice == | == Recommendations and advice == | ||
Revision as of 14:44, 26 February 2025
Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the k point sampling and electronic smearing, minimization algorithm, and exchange-correlation functionals. A dry-run can be used to review settings and select appropriate parallelization tags. After running the calculation, the output can be analyzed.
Step-by-step instructions
Step 1: Create a POSCAR file containing the structure for which you want to compute the electronic groundstate. External Python tools like the Atomic Simulation Environment can help create structures.
Step 2: Choose an exchange-correlation (XC) functional appropriate for your material and quantity of interest according to the best practices for choosing an XC functional page.
Step 3: Create a suitable POTCAR file by following the instructions on our preparing a POTCAR page.
Recommendations and advice
Example
Related tags and articles
INCAR, POSCAR, KPOINTS, POTCAR, KSPACING