<div dir="ltr"><img class="mailtrack-img" src="https://mailtrack.io/trace/mail/1427a10ca83a4071a0f502665d7ffe62cfb32e40.png?u=1328309" width="0" height="0"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dear Martin and Helen,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you for your valuable comments.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Here is the command; <b>data2config -noannotate -rmc6f -order [CE NB O] -supercell [4 4 4] CENBO425_243.TBL<br></b><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">After going through the procedure Helen mentioned, I am able to produce all four types of cells but the brag profile and gsas background files produced are differently numbered. I further produced .cif file by data2config, but the cell parameters are way off from the actual ones. I have attached all the files produced here and also the .cif files. Please have a look.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Many thanks. <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail-m_-5364773381512317105gmail_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</span></font><br><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:times;word-spacing:0px"></span></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>
<br><div class="gmail_quote">On 14 March 2017 at 19:44, Martin Dove <span dir="ltr"><<a href="mailto:martin.dove@qmul.ac.uk" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">martin.dove@qmul.ac.uk</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">Just to explain WHY Helen’s advice here is essential.<br>
<br>
GSAS has output designed for the days of line printers with continuous paper feeds and perforations between pages. We needed to extract the Bragg histogram from the GSAS output rather than from the input for reasons I don’t recall but are to do with the fact that what comes out of GSAS is what we want, and what goes into GSAS is not.<br>
<br>
But because the output format from GSAS is horrible, there is only so much programming of the parsing of the data one can do. Moreover, GSAS simply adds things to files rather than create new files, so if you do not delete the .LST file before you do this task then data2config will only read the first part of the file and not skip over the stuff you don’t want. I also delete the .TLB file first but maybe I am being too cautious.<br>
<br>
Best wishes<br>
<span class="gmail-m_-5364773381512317105HOEnZb"><font color="#888888"><br>
Martin<br>
</font></span><div class="gmail-m_-5364773381512317105HOEnZb"><div class="gmail-m_-5364773381512317105h5"><br>
<br>
> On 14 Mar 2017, at 10:32, <a href="mailto:helen.playford@stfc.ac.uk" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">helen.playford@stfc.ac.uk</a> wrote:<br>
><br>
> Dear Mudasir,<br>
><br>
> The bit in the tutorial about the "1" hasn't been true for a while, so don't worry about that (note to self: update that bit of the tutorial).<br>
><br>
> Could you please follow this procedure and let us know what happens:<br>
> 1. In GSAS/EXPGUI, run "pubtable" (under Import/Export > pubtable)<br>
> 2. Delete the .LST file from your working folder<br>
> 3. In GSAS/EXPGUI, run "hstdmp" (under Results > hstdmp)<br>
> 4. Run data2config<br>
><br>
> If that doesn't help, can you please write here the command(s) you are giving data2config (you can use the "mark" feature in the command prompt to copy the text), and we can help figure out what's going on?<br>
><br>
> Best wishes,<br>
> Helen<br>
><br>
> -----Original Message-----<br>
> From: rmcprofile-users [mailto:<a href="mailto:rmcprofile-users-bounces@rmcprofile.org" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">rmcprofile-users-bounc<wbr>es@rmcprofile.org</a>] On Behalf Of Mudasir Ahmad Yatoo<br>
> Sent: 14 March 2017 10:23<br>
> To: <a href="mailto:rmcprofile-users@rmcprofile.org" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">rmcprofile-users@rmcprofile.or<wbr>g</a><br>
> Subject: Re: [RMCProfile-users] Help with data2config<br>
><br>
> Dear Martin and Yuanpeng,<br>
><br>
> 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>
><br>
><br>
> Regards,<br>
> Mudasir<br>
><br>
> On 12 March 2017 at 15:22, Yuanpeng Zhang <<a href="mailto:zyroc1990@gmail.com" target="_blank" class="gmail-mt-detrack-inspected mt-detrack-inspected">zyroc1990@gmail.com</a>> wrote:<br>
><br>
>> When asked for the supercell multipliers, could you just input<br>
>> 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><br>
>><br>
>> On 09/03/17 11:55, Mudasir Ahmad Yatoo wrote:<br>
>><br>
>>> Hi all,<br>
>>><br>
>>> I am playing around RMC but am unable to produce the starting files<br>
>>> from GSAS data using data2config. The program is either not running<br>
>>> or asking me to input the supercell multipliers, which I'm not able<br>
>>> to comprehend fully.<br>
>>> Could someone please help me out?<br>
>>><br>
>>> Thank you.<br>
>>><br>
>>><br>
>>> Regards,<br>
>>> Mudas<br>
>>> ir<br>
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