QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Inaoton on October 3, 2017, 15:07
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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?
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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?
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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.
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In elastic constants calculation, is the optimizer always compulsory to give the accurate results??
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Yes, you need to do geometry optimization while calculating elastic constants.