<div dir="ltr"><img class="mailtrack-img" src="https://mailtrack.io/trace/mail/5688e33569d4343bd1000ebbe007ada0d6cd056f.png?u=1328309" width="0" height="0"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dear Martin and Yuanpeng,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you.<br><br>I have tried 4 x 4 x 4 and 10 x 10 10 already. It isn't working! In fact what the manual says is that once data2config is run, the program should write '1' and end but when I am running it for even the tutorial example of SF6, it isn't writing '1' but it does produce the required files. However, when I do the same with my material, CeNbO4.25, neither is program writing '1' nor is it producing all files. It however produces .inst and .rmc6f files. I even tried to download the program anew, but it isn't behaving properly.<br></div><br><div class="gmail-mt-signature">
</div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Regards,</span></font><div><div><font size="2"><span style="font-family:arial,helvetica,sans-serif">Mudasir<br><br></span></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div class="gmail_quote">On 12 March 2017 at 15:22, Yuanpeng Zhang <span dir="ltr"><<a href="mailto:zyroc1990@gmail.com" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">zyroc1990@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">When asked for the supercell multipliers, could you just input something like '8 8 8' (which means you want a 8x8x8 supercell as the simulation box)?<br>
<br>
Cheers,<br>
yuanpeng<br>
<br>
<br>
Dr. Yuanpeng Zhang<br>
Postdoc In Advanced Diffraction Group<br>
<br>
Spallation Neutron Source<br>
Oak Ridge National Laboratory<br>
Oak Ridge, TN 37830<br>
<br>
Tel: <a href="tel:%2B1%20865-335-4818" value="+18653354818" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">+1 865-335-4818</a><br>
<br>
<a href="mailto:zyroc1990@gmail.com" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">zyroc1990@gmail.com</a><br>
<a href="http://dcvps.aipeng1990.com" rel="noreferrer" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">http://dcvps.aipeng1990.com</a><br>
<a href="http://dcvps.aipeng1990.com/home" rel="noreferrer" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">http://dcvps.aipeng1990.com/ho<wbr>me</a><span class="gmail-"><br>
<br>
On 09/03/17 11:55, Mudasir Ahmad Yatoo wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span class="gmail-">
Hi all,<br>
<br>
I am playing around RMC but am unable to produce the starting files from<br>
GSAS data using data2config. The program is either not running or asking me<br>
to input the supercell multipliers, which I'm not able to comprehend fully.<br>
Could someone please help me out?<br>
<br>
Thank you.<br>
<br>
<br>
Regards,<br>
Mudas<br>
ir<br></span><span class="gmail-">
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