grogupy._core.automatic_emin

grogupy._core.automatic_emin(infile: str) → float[source]

It reads the lowest energy level from siesta.

It uses the .EIG file from siesta that contains the eigenvalues.

Parameters

infilestr: The path to the .EIG file or to the .fdf file.

Returns

float: The energy minimum

Raises

Exception: Path must point to fdf or EIG file!
Exception: Emin could not be determined from infile!