Optimization calculation hangs

Geometry Optimization
1

Hi! I’m a beginner with PSI4. I’m running a DFT optimization job on graphitic carbon nitride quantum dot. the calculation proceeds smoothly till it finishes the first gradient computation and converges. However, The job freezes and stops proceeding to the second gradient computation. Attached screen shots of the input file and the output file where the job hangs(the last photo).
PS: I’m using google console with 30gb ram and 8 cores

input
input1366×624 72.7 KB
output
output1366×668 75 KB
output2
output21363×498 43.5 KB

2

I need the complete input and output files, or I can’t help. Try uploading files again.

3

output.txt (39.2 KB) input.txt (2.5 KB)
these are the input and output files. Hope you can help me with my problem. Thanks in advance

4

When I run your input file on my cluster with a developer version of Psi4, also with 8 threads, the gradient step completes within five minutes. My computer finishes the SCF step six times faster than yours does.

There are some possibilities that immediately come to mind:

  • The computation was working fine. You simply needed to wait longer before deciding that it froze.
  • This is a bug that has been fixed in the developer version of Psi4 but not in 1.3.2. For this, you can either try a newer version of Psi4 (not a release version!) or wait until 1.4 is released.
  • This is a problem with your computer. I’m not familiar with Google Console, so I can’t assist with that.