[RMCProfile-users] Help with data2config

Mudasir Ahmad Yatoo muda.amu at gmail.com
Wed Mar 22 13:20:50 GMT 2017 

Dear Helen,

Thank you.

I will go through it and see how it goes. If there is any further problem,
I will drop you an email.

Many thanks.

Regards,
Mudasir

On 22 March 2017 at 19:48, <helen.playford at stfc.ac.uk> wrote:

> 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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