Something going wrong ? Better to realize this than to think everything is OK …

In this page, the user will find tips to fix several problems with ABINIT. Many other tips might be found on the forum, or in the standard ABINIT documentation.

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Make sure you get and read the error messages. They are usually written at the end of the log file, and might look like:

--- !ERROR
src_file: m_kg.F90
src_line: 179
mpi_rank: 1
message:   (here follows the error message)

Sometimes, the error message is prepared by another message giving preliminary information. Please, be sure to have identified the relevant information in the log file.

Error messages might be found alternatively in an “error” file, depending on the command that you used to launch ABINIT. Also, if you are running in batch, the behaviour might be different, and error messages might end up in another file than the log file.

If you run in parallel, the error messages might have been written in still another, separate file, entitled

__ABI_MPIABORTFILE__

If ABINIT stops quickly, consider to run in sequential interactively (not parallel in batch) to ease the understanding of what is happening.

Many mistakes done by beginners are related to incorrect starting geometry.

Here is a check list :

• Check that the units are correct for your cell parameters and atomic positions. ABINIT uses atomic unit by default, but can use several other units if specified by the user, see ABINIT input parameters.
• Check that the number of atoms https://docs.abinit.org/variables/basic/#natom is coherent with your list of coordinates, https://docs.abinit.org/variables/basic/#xred or https://docs.abinit.org/variables/basic/#xcart. ABINIT reads only the coordinates of https://docs.abinit.org/variables/basic/#natom nuclei, and ignore others.
• Please, relax the atomic positions at fixed primitive vectors before optimizing the cell.Explicitly, use a first datadet with https://docs.abinit.org/variables/rlx/#optcell = 0, then a second dataset with non-zero https://docs.abinit.org/variables/rlx/#optcell,

as well as https://docs.abinit.org/variables/rlx/#dilatmx bigger than 1. See the suggestions in the documentation of https://docs.abinit.org/variables/rlx/#optcell .

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