[GSAS-II] Instrument parameters (Leopoldo Suescun)

Sat Apr 24 20:04:22 CDT 2021

Hi Huang, 

            I experienced similar issue while importing CIF files into GSAS II. If you have an old version of GSAS (EXPGUI), it is very easy to import phases from EXPGUI.  ( import phase From GSAS .exp file) Of course, you have to import phases into EXPGUI first. 

Wen

From: gsas-ii-request
Date: 2021-04-25 01:00
To: gsas-ii
Subject: GSAS-II Digest, Vol 303, Issue 1
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   1. Re: Instrument parameters (Leopoldo Suescun)

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Message: 1
Date: Sat, 24 Apr 2021 11:53:27 -0300
From: Leopoldo Suescun <leopoldo at fq.edu.uy>
To: "Toby, Brian H." <toby at anl.gov>
Cc: Huang Liu <huang.liu at utah.edu>, Huang Liu via GSAS-II
<gsas-ii at aps.anl.gov>
Subject: Re: [GSAS-II] Instrument parameters
Message-ID:
<CAAeV=thDqvA0vfZ2a6zoen9tH34vVaG3Y7yPTy8CBnWW2M2_LA at mail.gmail.com>
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Hi Brian and Huang,
I use Y2O3 for this purpose. It is not very expensive and got a reasonable
amount of peaks at low angles. In order to minimize size and microstrain
effects, I fire pure Y2O3 for 3 days at 1200 ?C.
I hope it helps.
Leo

El lun, 19 abr 2021 a las 23:59, Toby, Brian H. via GSAS-II (<
gsas-ii at aps.anl.gov>) escribi?:

> Hi Huang,
>
>     First of all Si is not a good standard to use for instrument
> parameters. It has no peaks at low angle. LaB6 is a better choice. If you
> do not have that, perhaps others seeing this can recommend something
> readily available with plenty of sharp peaks.
>
>     GSAS-II has no limits on the number of phases that can be read, but
> there was a bug with reading that particular  CIF. In it the element types
> were specified as Ti0, Fe0 and O0 which GSAS-II could not process. I have
> repaired this bug in version #4887.
>
> Brian
>
> On Apr 18, 2021, at 6:04 PM, Huang Liu via GSAS-II <gsas-ii at aps.anl.gov>
> wrote:
>
> Hi,
>
> This is Huang Liu from the University of Utah. I am trying to use GSAS 2
> to do refinement on my data.
> 1. I try to get the instrument parameters according to the tutorial
>  (
> https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm
> ).
> But the U parameters that I get are always negative, and the Rwp is above
> 10. I am using the data generated by*Rigaku mini flex 600 *by *using SRM
> Si 640d* as a standard sample for generating instrument profile
> parameters.   The attached file (Si-640d) is the original data.
> Could you please help me generate the instrument profile?  Thank you very
> much.
> 2. I try to import Ti2Fe4O phase into the GSAS2, but I failed.
> Since this is the third phase that I want to import. May I ask is there a
> phase quantities limit of import?
> If not, is there anything wrong with my CIF file (I downloaded it from the
> COD website?
> Attached is the Ti2Fe4O cif card downloaded from COD website.
> I would be very grateful if you can help me. Looking forward to your reply.
>
> Best regards,
> Huang Liu
> <Si-640d.ras><Ti4Fe2O.cif>_______________________________________________
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-- 
#YoUsoTapabocas y mantengo #DFS

Prof. Agr. Dr. Leopoldo Suescun
Cryssmat-Lab/DETEMA, Facultad de Qu?mica, Universidad de la Rep?blica.
e-mail: leopoldo at fq.edu.uy
Tel: (+598) 29290705
Fax: (+598) 29241906*
Mailing address:
Cryssmat-Lab./DETEMA
Facultad de Quimica
Av. Gral. Flores 2124
Montevideo 11800
Uruguay

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ORC*ID*: https://orcid.org/0000-0002-7606-8074
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