Hi everyone,

I encountered the following while I conduct geometry optimization using the DFTB+ module, does anyone have any idea of what's going on? I am using self-trained DFTB parameters. The parameterization process itself seems to be OK without any prompt of warning or error, but the calculation with the new DFTB parameters does not work.

-------------

Operation failed!
ppotrf in scalafx_ppotrf_dcomplex
Info: 52

---------------

Thanks, Qisheng