pandeydhanshree

Thanks for the suggestion regarding the dependent run parameter. Regarding the restarting of canonical MC calculations, yes, I could not able to restart it. As I mentioned above, in the...

Sure. I am getting something like "-- Error: Conditions mismatch -- existing conditions: "/leonardo_work/ICT23_CMSP_0/dpandey/CASM/WTaVac/MC-WTaVac/canonical/0.09Vac/testing/conditions.0/conditions.json" T: 0 param_composition: [ 0.300000000000, 0.610000000000 ] param_composition: [ 0.300000000000, 0.610000000000 ] incremental conditions 0: T:...

Thanks!! I tried your suggestion and I get rid of the earlier problem of restarting. However, I am encountering "Segmentation fault" Below is the few last lines of the output:...

Yes, it is happening at the time of restart. I have not tried installing from the source. I will try it. Thanks!!

Sure!! I will check and compare. Yes, I do expect the values of "comp" which I see from casm query -k comp. Thanks a lot and wish you a very...

"Do you expect the vacancies to raise the formation energy or to lower the formation energy? " I would except the formation energy for vacancies to be higher (less negative)...

Below is the output I am getting when casm composition -d is executed Possible composition axes: KEY ORIGIN a b GENERAL FORMULA --- --- --- --- --- 0 Va Ta...

Yes, exactly. You got it correctly. Yes, I have looked at the structures obtained from MC simulations. Overall, I see the clustering of vacancies. But I have not compared the...

You mean I should take the final structure obtain from MC (few thousand atoms) and do the DFT calculations and refit the cluster expansion?

Thank you so much for your suggestion. I will try these possibilities. Best regards Dhanshree