My Community

We are running optimisations in various electric fields, starting from a relaxed structure (all degrees of freedom, ISIF=3) with no electric field. We find that for any choice of magnitude, eg 10^-5 though 10^-9 ev/Å, that the optimised structures are all the same as one-another, but different from the zero field original relaxation. A test where we set EFIELD=0 (otherwise, all other other parameters are the same), shows that at the first optimisation step the total drift vector is 718 4187 -14011 ev/Å. Clearly, some enormous electric field is being applied.

Can anyone comment?

Hello,

please upload an error report, so that we can look into it.
This report should include POTCAR, POSCAR, KPOINTS, INCAR and at least OUTCAR.