[RMCProfile-users] RMC Profile Help - Amorphous TeO2

Thu Nov 12 16:11:05 GMT 2015

Dear
RMC group

I am trying to perform EXAFS fitting for an amorphous material, I have the
exafs.dat data files. the rmc6f file and the files generated by feff.
However wen I try to run the EXAFS_INTER.exe it does not works. I have
created the following snao.dat file

TITLE :: EXAFS

R_SPACING ::  0.0200 Angstrom
INPUT_CONFIGURATION_FORMAT ::  rmc6f
SAVE_CONFIGURATION_FORMAT  ::  rmc6f
PRINT_PERIOD :: 1
TIME_LIMIT ::     0.00 MINUTES
SAVE_PERIOD ::    0.00 MINUTES

EXAFS ::
 > FILENAME ::EXAFS.dat
 > TYPE(S)_OF_ABSORBING_ATOMS :: 1
 > START_POINT_(k_space) :: 0
 > END_POINT_(k_space) :: 16
 > Fit_space :: r
 > START_POINT_(r_space) :: 0
 > END_POINT_(r_space) :: 6
 > R_SPACING :: 0.01
 > K_POWER :: 2
 > ENERGY_OFFSET :: 0.0
 > WEIGHT :: 5000
END ::

I have all the experimental data (exafs in k and R space, structure input),
however I don't understand how to use the EXAFS_INTER.exe to generate the
*.n1sc1,....files necessary to start the RMC simulation. On the other hand,
since this is an amorphous material how can I define different absorbers in
the .rmc6f file (this is a cubic cell with 216 atoms, 72 of them are
absorbing).

In some cases I have generate the absorlist.dat and scattlist.dat, but when
running rmcprofile an error appear in screen telling that threader are not
sufficient scatters for the number of atoms.

Could you please helmet with this, I have been arround this per days
without results. I would be very grateful to you

best regards

2015-04-09 10:27 GMT+02:00 <helen.playford at stfc.ac.uk>:

> Hi Daniel,
>
>
>
> Basically the files that you need to get started are: a configuration
> file, with extension .cfg or .rmc6f (this contains the atomic coordinates
> for your ‘box’ of atoms); one or more data files (in this case your
> diffraction/total scattering data) and a control file with the extension
> .dat, which tells the program what to do. Have you had a look at the
> tutorials that come with the RMCProfile download? They should help with the
> formatting and contents of these files but please ask if not.
>
>
>
> For the configuration file you have two options. You can either use the
> output from EPSR, and convert that into a format suitable for RMCProfile
> (which seems like the best thing to do in this case, and I can help you
> with the conversion) or you can start from scratch. Because your material
> is amorphous the most obvious way to generate a starting model is by
> randomly adding the correct proportions of atoms to a box. During
> refinement you will then probably need to provide more information on , for
> example, connectivity or coordination number in order for the model to
> become realistic. There is a program in the RMCProfile distribution called
> dwbuild which should help with this, although it may be extremely slow (as
> it tries to only place atoms at reasonable distances from one another).
>
>
>
> I hope this is helpful! Please get in touch if you need more
> information/assistance.
>
>
>
> Best wishes,
>
> Helen
>
>
>
> *From:* rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] *On
> Behalf Of *Daniel Cowley
> *Sent:* 08 April 2015 17:59
> *To:* rmcprofile-users at rmcprofile.org
> *Subject:* [RMCProfile-users] RMC Profile Help - Amorphous TeO2
>
>
>
> Hello,
>
>
>
> I'm currently in the middle of a project relating to Amorphous TeO2
> (Tellurium Glass).
>
> I've generated a model that is very close to the real world Neutron/X-ray
> diffraction data using the E.P.S.R. software, and now require to slightly
> modify the model.
>
> I'm having difficulty creating a valid simulation "from scratch" and what
> initial input files are required.
>
>
>
> Any help is appreciated!
> Thanks,
>
> Daniel.
>
>
>
> Daniel Cowley
>
> Mechanical Engineering Student
>
> University of Nottingham UK.
>
> eaydaco at nottingham.ac.uk
>
>
>
>
>
>
>
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-- 

*Carlos Augusto Triana Estupiñan (C.A. Triana-E) Physicist M.Sc. In
Physical Sciences-Research PhD Student-Research Ångströmlaboratoriet,
Lägerhyddsv. 1 Solid State physics Uppsala University, Box 534 751 21
Uppsala, Sweden Tel: +46 018 471 3144 e-mail:carlos.triana at angstrom.uu.se
<e-mail%3Acarlos.triana at angstrom.uu.se> web:http://www.uu.se/
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