Warning: Structure and atoms

[vshah3011]

Dear,

I am trying to use the Fe-H potential to study the diffusion behaviour of H in alpha iron. I am using the example script as a reference. However, I end up getting the following warning

WARNING: Structure 0 Atom 6288 : 0 neighbours.

and following the warning the cg minimisation throws a lost atom error.
Can someone help in troubleshooting the problem?

Many thanks!

Kind regards,
Varun

[mengfsou]

very sorry for this late response!

1. it is no problem of the WARNING: Structure 0 Atom 6288 : 0 neighbours.
   you can turn it off when you compile the n2p2 package.
2. lost atoms! Please check the distance between Fe and H atoms? or please sent me the input file of lammps.

[vshah3011]

Dear, Thank you for the response and help. I will check the distance based issue and get back to you if there is an error. Kind regards, Varun

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On Wed, Oct 12, 2022 at 9:42 AM mengfsou ***@***.***> wrote: very sorry for this late response! 1. it is no problem of the WARNING: Structure 0 Atom 6288 : 0 neighbours. you can turn it off when you compile the n2p2 package. 2. lost atoms! Please check the distance between Fe and H atoms? or please sent me the input file of lammps. — Reply to this email directly, view it on GitHub <#2 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AZUDETFQAIEXVR65NAJ44ATWCZTULANCNFSM544UM4KA> . You are receiving this because you authored the thread.Message ID: ***@***.***>