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

ZHAOHUI HUANG zuh101 at psu.edu
Fri Sep 9 19:36:24 CEST 2016


     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,

  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,

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