Restarting a stopped elastic constants' calculation

[Inaoton]

Hi,
           I want to stop running a script  for elastic constants and rerun it afterwards from the checkpoint. The elastic constants analysis block has optimizer in it. Will the script run and converge properly ? Will it give me accurate elastic constants? Since it contains an optimizer  will that not deter output?

[Inaoton]

Sir
I was calculating elastic constants but it stopped.I have not saved the checkpoint file. Following https://docs.quantumwise.com/tutorials/restarting_calculations/restarting_calculations.html, I tried running again using the checkpoint  in the log file but now the calculation was done with enable symmetry = False but previously in the original script I had set enable symmetry = True.
How can i set the elastic calculation to continue running from where it stopped with enable symmetry = true?

[Jess Wellendorff]

You cannot. The checkpoint file only contains the last converged calculation, not the ElasticConstants analysis object itself. You need a full run that does all of the ElasticConstants without the job getting stopped. I suggest you use "nlread" to read the bulk_configuration that was saved in script line 110, and then execute the remaing script lines in a job with sufficient computational resources and/or wall-time.

[Inaoton]

In elastic constants calculation, is the optimizer always compulsory to give the accurate results??

[Petr Khomyakov]

Yes, you need to do geometry optimization while calculating elastic constants.