[RMCProfile-users] Some questions about using rmcprofile

[Zhang, Yuanpeng]

Hi Weihua,

I think the problem in your previous input was that you put ‘BULK RHO’ and ‘PARTICLE RADIUS’ in the .dat file, whereas they should be ‘BULK_RHO’ and ‘PARTICLE_RADIUS’ instead (attention to the underscore).

If any further problems, please let me know.

Cheers,
yuanpeng

From: 籍 伟花 <jiweihua_2019 at outlook.com>
Sent: Sunday, June 7, 2020 11:32 PM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov>
Subject: [EXTERNAL] 回复: Some questions about using rmcprofile

张老师：
       您好，很抱歉再次打扰您，感谢您耐心地帮助。附件里是我计算所用的一系列初始文件以及cif文件。再次十分感谢您的帮助！

祝好
籍伟华

发件人: Zhang, Yuanpeng<mailto:zhangy3 at ornl.gov>
发送时间: 2020年6月8日 11:01
收件人: 籍 伟花<mailto:jiweihua_2019 at outlook.com>
主题: RE: Some questions about using rmcprofile

Hi Weihua,

Sorry I should have been more clear, but I did not mean the RMCProfile package folder but actually the whole folder where you ran your RMC in, i. e. that containing your .dat file, data file and all the other stuff.

Cheers,
yuanpeng

From: 籍 伟花 <jiweihua_2019 at outlook.com<mailto:jiweihua_2019 at outlook.com>>
Sent: Sunday, June 7, 2020 10:31 PM
To: Zhang, Yuanpeng <zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov>>
Subject: [EXTERNAL] 回复: Some questions about using rmcprofile

张老师：
       您好，很抱歉再次打扰您，附件是RMC。十分感谢您的帮助！

祝好
籍伟华


发件人: Zhang, Yuanpeng<mailto:zhangy3 at ornl.gov>
发送时间: 2020年6月8日 9:46
收件人: rmcprofile-users at shadow.nd.rl.ac.uk<mailto:rmcprofile-users at shadow.nd.rl.ac.uk>; rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
抄送: 籍 伟花<mailto:jiweihua_2019 at outlook.com>
主题: RE: Some questions about using rmcprofile

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<mailto: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<mailto:rmcprofile-users at rmcprofile.org>
Cc: 籍 伟花 <jiweihua_2019 at outlook.com<mailto: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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