[Pw_forum] A question about relaxing structure

[Chaohao Hu]

Dear pwscf users,

When I perform relaxing calculation (calculation ='relax' and ion_dynamics ='bfgs'), I encounter a problem related to symmetry. The error information is as following. But the scf calculation is OK. My system is a spinel structure (F-3dm).
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  from checkallsym error #   2
  symmetry operation not satisfied
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

How to solve this problem? I would appreciate your help.

Best regards,
Chaohao

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Dr. Chaohao Hu
Institute of Metal Research, Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +86-024-23971641
Email: chhu at imr.ac.cn