Regarding System Melted error and Unable to use NVT ensemble

[1997sankha]

While running free energy calculation of a compound using fe or ts, at low temperature, the system melted error occurs. I am unable to rectify this error.

Another point is that after using npt: False in the calculation section for the ts mode, NVT is not used.

pls guide me.

[srmnitc]

@1997sankha Thanks for the issue! Could you please tell me what is the input atomic structure?

[1997sankha]

Sir, input atomic structure is hexagonal , triclinic Sankhasubhra Mukhopadhyay Ph.D. Scholar Computational Materials Science Metallurgical and Materials Engineering NIT Rourkela, India

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On Mon, 25 Aug, 2025, 12:53 Sarath Menon, ***@***.***> wrote: *srmnitc* left a comment (ICAMS/calphy#179) <#179 (comment)> @1997sankha <https://github.com/1997sankha> Thanks for the issue! Could you please tell me what is the input atomic structure? — Reply to this email directly, view it on GitHub <#179 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BADWXCTHZDVNGPYZHYT7ZKD3PK2XNAVCNFSM6AAAAACEU6HFD6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTEMJZGEZTAOJYHA> . You are receiving this because you were mentioned.Message ID: ***@***.***>