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mengfsou / NNIP-FeH

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Warning: Structure and atoms #2

Open vshah3011 opened 2 years ago

vshah3011 commented 2 years ago

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 commented 2 years ago

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 commented 1 year ago

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

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 https://github.com/mengfsou/NNIP-FeH/issues/2#issuecomment-1275728873, or unsubscribe https://github.com/notifications/unsubscribe-auth/AZUDETFQAIEXVR65NAJ44ATWCZTULANCNFSM544UM4KA . You are receiving this because you authored the thread.Message ID: @.***>