[RMCProfile-users] Some questions about using rmcprofile

[籍 伟花]

Hi all,

I apologise in advance if the question has been asked.

When I run rmc, it will prompt the error in the picture below. The system I calculated was CeO2 nanoparticles with a size of 5nm. Because nanobox defaults to [4 4 4], so I get the rmc6f file
Cell (Ang/deg): 200.000000 200.000000 200.000000 90.000000 90.000000 90.000000.
Lattice vectors (Ang):
200.000000 0.000000 0.000000
0.000000 200.000000 0.000000
0.000000 0.000000 200.000000

I suspect it has something to do with the size of the model. Because when I set the nanobox to [1 1 1], the upper value is 50 Angstrom, and it can run normally. But this will not eliminate the impact of periodic boundaries. Is this something I missed important?

Thanks,
WeiHua Ji
University of Science and Technology Beijing

[cid:image002.png at 01D63C36.BDC3E1C0]
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