Solutions To Common Problems

Table of Contents

Solutions


General

Generally, your directory should be cleaned after every complete simulation. For example, if you run a simulation involving si, edit the input files and then rerun the si simulation, you may get conflicts as old information about si simulation runs still exist in the directory.

It is thus good practise to clean your directory of unnecessary files before a new simulation (only files related to the material in question need be cleaned), especially cleaning the rst.* files.

Unexpected Energy

If you ever get an error of the form “unexpected value # for file rmt … expected #”, it is probably because you have an old rst.* file (a restart file) which contains information from previous runs. This information, should you change your input files, could become invalid for the current simulation and thus cause errors.

Generally, when running a simulation that involves different/edited input files, you should delete the rst.* file for that simulation. E.g., if you’re running a simulation for si

rm rst.si

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