Structure relaxation stuck

[Asad Ali]

Hello everyone,

I am a new uspex-vasp user. During variable composition calculation of a binary system, the relaxation of one structure and 55th generation stuck with the following message in the slurm file.

DAV:   6     0.390431352241E+04    0.42135E-02   -0.38613E-02   416   0.204E+00    0.220E+00
 WARNING: CNORMN: search vector ill defined
 WARNING: CNORMN: search vector ill defined
 WARNING: CNORMN: search vector ill defined
 WARNING: CNORMN: search vector ill defined
 WARNING: CNORMN: search vector ill defined
 WARNING: CNORMN: search vector ill defined

the calculation is not going on. Any body knows what to do to cope with this problem to allow the calculation to proceed. Thank you in advance

[Dmitry Volkov]

Dear user,

Some structures during the relaxation and further energy calculations might not converge or end up with errors. This behavior, in general, is quite normal and expected. Since you already succeed with 55 generations, your calculations go normally.

Few structures showing errors not crucial for the whole USPEX run, and the results are still reasonable. If you are interested in this particular structure, please identified in which CalcFold it was relaxed, check if POSCAR and CONTCAR files look as usual, and rerun it manually.

For the particular error you faced please also refer to the discussion on the VASP users forum:

https://www.vasp.at/forum/viewtopic.php?f=3&t=5548

Good luck and best wishes!