error in check_diag:check of matrix diagonalization failed

[wenjie zhou]

Dear all,

I'm trying to geo optimization of a structure with 32 water on  γ-Fe(110), but the I received warning and the comput break down. The input file has been attached

     what can I do to avoid it? I've already add the keyword(EPS_CHECK_DIAG = -1)

     I am looking forward to comments and suggestions from all of you.

    Thanks a lot for reading.

     Best regards,

[fabia...@gmail.com]

Hi,

The input you attached does not work because it has incompatible poisson and periodicity settings. I assume you ment to use PERIODIC XYZ in the &POISSON section.

I can run this input without error. I changed ALPHA in &MIXING  to 0.1 and the GEO_OPT converged (but with quite a large reconfiguration of the structure).

Cheers,

Fabian