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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Hi Weihua,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">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).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">If any further problems, please let me know.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Cheers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">yuanpeng<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" align="left" style="text-align:left"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">
</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">籍</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:"Calibri",sans-serif">
</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">伟花</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <jiweihua_2019@outlook.com>
<br>
<b>Sent:</b> Sunday, June 7, 2020 11:32 PM<br>
<b>To:</b> Zhang, Yuanpeng <zhangy3@ornl.gov><br>
<b>Subject:</b> [EXTERNAL] </span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">回复</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">: Some questions about using rmcprofile<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal" align="left" style="text-align:left"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">张老师：</span><o:p></o:p></p>
<p class="MsoNormal"> <span lang="ZH-CN">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</span>cif<span lang="ZH-CN">文件。再次十分感谢您的帮助！</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">祝好</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">籍伟华</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span lang="ZH-CN">发件人</span>: </b><a href="mailto:zhangy3@ornl.gov">Zhang, Yuanpeng</a><br>
<b><span lang="ZH-CN">发送时间</span>: </b>2020<span lang="ZH-CN">年</span>6<span lang="ZH-CN">月</span>8<span lang="ZH-CN">日
</span>11:01<br>
<b><span lang="ZH-CN">收件人</span>: </b><a href="mailto:jiweihua_2019@outlook.com"><span lang="ZH-CN">籍 伟花</span></a><br>
<b><span lang="ZH-CN">主题</span>: </b>RE: Some questions about using rmcprofile<o:p></o:p></p>
</div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Hi Weihua,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Cheers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">yuanpeng<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p> </o:p></span></p>
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<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" align="left" style="text-align:left"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">
</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">籍</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:"Calibri",sans-serif">
</span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">伟花</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <<a href="mailto:jiweihua_2019@outlook.com">jiweihua_2019@outlook.com</a>>
<br>
<b>Sent:</b> Sunday, June 7, 2020 10:31 PM<br>
<b>To:</b> Zhang, Yuanpeng <<a href="mailto:zhangy3@ornl.gov">zhangy3@ornl.gov</a>><br>
<b>Subject:</b> [EXTERNAL] </span><span lang="ZH-CN" style="font-size:11.0pt;font-family:SimSun">回复</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">: Some questions about using rmcprofile<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal" align="left" style="text-align:left"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">张老师：</span><o:p></o:p></p>
<p class="MsoNormal"> <span lang="ZH-CN">您好，很抱歉再次打扰您，附件是</span>RMC<span lang="ZH-CN">。十分感谢您的帮助！</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">祝好</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="ZH-CN">籍伟华</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span lang="ZH-CN">发件人</span>: </b><a href="mailto:zhangy3@ornl.gov">Zhang, Yuanpeng</a><br>
<b><span lang="ZH-CN">发送时间</span>: </b>2020<span lang="ZH-CN">年</span>6<span lang="ZH-CN">月</span>8<span lang="ZH-CN">日</span> 9:46<br>
<b><span lang="ZH-CN">收件人</span>: </b><a href="mailto:rmcprofile-users@shadow.nd.rl.ac.uk">rmcprofile-users@shadow.nd.rl.ac.uk</a>;
<a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<b><span lang="ZH-CN">抄送</span>: </b><a href="mailto:jiweihua_2019@outlook.com"><span lang="ZH-CN">籍 伟花</span></a><br>
<b><span lang="ZH-CN">主题</span>: </b>RE: Some questions about using rmcprofile<o:p></o:p></p>
</div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Hi Weihua,<br>
<br>
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.<br>
<br>
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 (<a href="https://doi.org/10.1107/S160057671901080X">https://doi.org/10.1107/S160057671901080X</a>).
Therefore, setting the nanobox to '[1 1 1]' is probably anyways improper to go with.<br>
<br>
Cheers,<br>
yuanpeng<br>
<br>
-----Original Message-----<br>
From: rmcprofile-users <<a href="mailto:rmcprofile-users-bounces@shadow.nd.rl.ac.uk">rmcprofile-users-bounces@shadow.nd.rl.ac.uk</a>> On Behalf Of ? ?? via rmcprofile-users<br>
Sent: Saturday, June 6, 2020 7:21 AM<br>
To: <a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
Cc: <span lang="ZH-CN">籍 伟花</span> <<a href="mailto:jiweihua_2019@outlook.com">jiweihua_2019@outlook.com</a>><br>
Subject: [EXTERNAL] [RMCProfile-users] Some questions about using rmcprofile<br>
<br>
Hi all,<br>
<br>
I apologise in advance if the question has been asked.<br>
<br>
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.<br>
Lattice vectors (Ang):<br>
200.000000 0.000000 0.000000<br>
0.000000 200.000000 0.000000<br>
0.000000 0.000000 200.000000<br>
<br>
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?<br>
<br>
Thanks,<br>
WeiHua Ji<br>
University of Science and Technology Beijing<br>
<br>
[<a href="cid:image002.png@01D63C36.BDC3E1C0">cid:image002.png@01D63C36.BDC3E1C0</a>]<br>
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