[RMCProfile-users] Help with data2config

Wed Mar 22 07:17:37 GMT 2017

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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