Optimization of metal organic framework

[Ahmed Zenhom]

Hi Nwchem community

I'm trying to optimize the structure of H-KUST MOF using DFT but the calculation is taking so long (more than 24 hours). In addition, It stops at some point through the gradient calculations and I cannot understand why. any help with my problem and why does it stop suddenly?

attached the input and output files

[Edoardo Aprà]

The output file shows no indication of what went wrong.

You might want to use the restart option to finish the geometry optimization

https://nwchemgit.github.io/Start_Restart.html

echo

restart molecule
memory total 6 gb

task dft optimize

eof

[Ahmed Zenhom]

Hi thank You I tried your suggestion. However, the calculation us taking to much time and doing many cycles although it converges every time. Is there is any solution for this issue?