ICAMS
Regarding System Melted error and Unable to use NVT ensemble
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.
@1997sankha Thanks for the issue! Could you please tell me what is the input atomic structure?
Sir, input atomic structure is hexagonal , triclinic
Sankhasubhra Mukhopadhyay Ph.D. Scholar Computational Materials Science Metallurgical and Materials Engineering NIT Rourkela, India
On Mon, 25 Aug, 2025, 12:53 Sarath Menon, @.***> wrote:
srmnitc left a comment (ICAMS/calphy#179) https://github.com/ICAMS/calphy/issues/179#issuecomment-3219130988
@1997sankha https://github.com/1997sankha Thanks for the issue! Could you please tell me what is the input atomic structure?
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