[RMCProfile-users] Some questions about using rmcprofile

[Zhang, Yuanpeng]

Hi Weihua,

We may have had some discussion before about your problem. If you don't mind, could you please package your whole RMC folder and email to me so I can have a look. Otherwise, it is a bit challenging to identify the problem.

Anyways, with current RMCProfile implementation, to simulate nano-systems, we have to get rid of the PBC and then correct 1) number density and 2) baseline (https://doi.org/10.1107/S160057671901080X). Therefore, setting the nanobox to '[1 1 1]' is probably anyways improper to go with.

Cheers,
yuanpeng

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of ? ?? via rmcprofile-users
Sent: Saturday, June 6, 2020 7:21 AM
To: rmcprofile-users at rmcprofile.org
Cc: 籍 伟花 <jiweihua_2019 at outlook.com>
Subject: [EXTERNAL] [RMCProfile-users] Some questions about using rmcprofile

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

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