[DFTB-Plus-User] On parallel version of DFTB+

[ZHAOHUI HUANG]

Hello,

     Sorry to bother you if not interested.

     I have an issue from running parallel DFTB+. My unit cell contains 26,000 atoms and I just want to relax the structures a few steps. By running the code, I first get output overflow error message, then I increase MAXRECL parameter defined in HSDParser package. It runs indeed. but It failed by SCALAPACK error,

MAXNEIGHBORS: 8847
  iSCC Total electronic   Diff electronic      SCC error
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 23233
             

    Is there any code developer who is familiar with this part of code? thanks. 


ZhaoHui Huang,