[RMCProfile-users] Help with data2config

Wed Mar 22 10:48:45 GMT 2017

Dear Mudasir

Okay, I think everything is actually fine.

The reason for the differently numbered .back and .bragg files is that you only have the one histogram in your .EXP file and so it has got a bit confused. I've checked that all the numbers are correct, so just delete the _4 and the _1 and you should be fine. You will also need to change the "4" on the *first* line of the .bragg file to a "1".

The .cif file you made with data2config reflects the 4 x 4 x 4 supercell, so the cell parameters are simply 4 x the original ones. I opened it in CrystalMaker and it looks sensible to me. 

Although it looks fine, it's difficult to know if the .rmc6f file is completely "correct" without using RMCProfile to simulate the PDF from it and comparing it with your data. I'd recommend trying that as your next step!

Best wishes,
Helen

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Mudasir Ahmad Yatoo
Sent: 22 March 2017 07:18
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Help with data2config

Dear Martin and Helen,

Thank you for your valuable comments.

Here is the command;
*data2config -noannotate -rmc6f -order [CE NB O] -supercell [4 4 4]
CENBO425_243.TBL*
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.

Many thanks.

Regards,
Mudasir

On 14 March 2017 at 19:44, Martin Dove <martin.dove at qmul.ac.uk> wrote:

> Just to explain WHY Helen’s advice here is essential.
>
> 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.
>
> 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.
>
> Best wishes
>
> Martin
>
>
> > On 14 Mar 2017, at 10:32, helen.playford at stfc.ac.uk wrote:
> >
> > Dear Mudasir,
> >
> > 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).
> >
> > Could you please follow this procedure and let us know what happens:
> > 1. In GSAS/EXPGUI, run "pubtable" (under Import/Export > pubtable) 
> > 2. Delete the .LST file from your working folder 3. In GSAS/EXPGUI, 
> > run "hstdmp" (under Results > hstdmp) 4. Run data2config
> >
> > 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?
> >
> > Best wishes,
> > Helen
> >
> > -----Original Message-----
> > From: rmcprofile-users 
> > [mailto:rmcprofile-users-bounces at rmcprofile.org]
> On Behalf Of Mudasir Ahmad Yatoo
> > Sent: 14 March 2017 10:23
> > To: rmcprofile-users at rmcprofile.org
> > Subject: Re: [RMCProfile-users] Help with data2config
> >
> > Dear Martin and Yuanpeng,
> >
> > Thank you.
> >
> > 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.
> >
> >
> > Regards,
> > Mudasir
> >
> > On 12 March 2017 at 15:22, Yuanpeng Zhang <zyroc1990 at gmail.com> wrote:
> >
> >> 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)?
> >>
> >> Cheers,
> >> yuanpeng
> >>
> >>
> >> Dr. Yuanpeng Zhang
> >> Postdoc In Advanced Diffraction Group
> >>
> >> Spallation Neutron Source
> >> Oak Ridge National Laboratory
> >> Oak Ridge, TN 37830
> >>
> >> Tel: +1 865-335-4818
> >>
> >> zyroc1990 at gmail.com
> >> http://dcvps.aipeng1990.com
> >> http://dcvps.aipeng1990.com/home
> >>
> >> On 09/03/17 11:55, Mudasir Ahmad Yatoo wrote:
> >>
> >>> Hi all,
> >>>
> >>> I am playing around RMC but am unable to produce the starting 
> >>> files from GSAS data using data2config. The program is either not 
> >>> running or asking me to input the supercell multipliers, which I'm 
> >>> not able to comprehend fully.
> >>> Could someone please help me out?
> >>>
> >>> Thank you.
> >>>
> >>>
> >>> Regards,
> >>> Mudas
> >>> ir
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