DFT hangs

35 views

Skip to first unread message

unread,

Sep 25, 2020, 10:27:20 AM9/25/20

to NWChem Forum

Hi I trying to optimize the structure of graphitic carbon nitride quantum dot but the job hangs without any error message

triazine.txt

output (2).txt

unread,

Sep 25, 2020, 12:15:20 PM9/25/20

to NWChem Forum

You might have I/O problems. My suggestion is to switch to direct SCF

dft
  direct
  xc b3lyp
  mult 1
end

Reply all

Reply to author

Forward

0 new messages