[GSAS-II] GSAS-II Digest, Vol 46, Issue 1
Nik Reeves-McLaren
n.reeves at sheffield.ac.uk
Tue Sep 9 12:27:15 CDT 2014
As a beginner, I’d personally recommend you stick to the old school GSAS+EXPGUI as you learn the ropes. There are a range of fantastic tutorial videos for GSAS that you can watch (with associated notes) at: http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/ <http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/>
The ‘recipes’ at http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/5ParametersRecipes/5ParametersRecipes.pdf <http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/5ParametersRecipes/5ParametersRecipes.pdf> are also well worth perusing. Also, try googling ‘GSAS tutorials’ - you’ll be amazed at how many great resources are out there:
https://community.dur.ac.uk/john.evans/topas_workshop/gsas_y2o3riet.htm <https://community.dur.ac.uk/john.evans/topas_workshop/gsas_y2o3riet.htm>
http://www.cins.ca/cpdw/files/2007/gsas_cpdw_2007_workshop.pdf <http://www.cins.ca/cpdw/files/2007/gsas_cpdw_2007_workshop.pdf>
Good luck - and remember Stephen’s Law: a Rietveld refinement is never perfected, merely abandoned.
--
Dr Nik Reeves-McLaren
XRD Research Facility Manager / Departmental Radiation Protection Supervisor
Department of Materials Science and Engineering
University of Sheffield
Sir Robert Hadfield Building
Portobello Street
Sheffield, S1 3JD
(+44)114 222 6013
> On 9 Sep 2014, at 18:00, gsas-ii-request at aps.anl.gov wrote:
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> Today's Topics:
>
> 1. Simulated Data Sets (Caleb Hustedt)
> 2. Re: Simulated Data Sets (Toby, Brian H.)
> 3. Re: Simulated Data Sets (Robert Von Dreele)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 8 Sep 2014 14:56:34 -0400
> From: Caleb Hustedt <chustedt at gmail.com>
> To: gsas-ii at mailman.aps.anl.gov
> Subject: [GSAS-II] Simulated Data Sets
> Message-ID:
> <CAMi7id+0p0qO74Okk8Qe4hMhy7qzGEWgacqXJBZnaMTHr0T-Pw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi,
>
> I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray dataset
> for textured Magnesium. I know how to create a simulated dataset in GSAS
> using POWPREF and GENLES. However, I do not know how to simulate a dataset
> in GSAS-II or where the corresponding options are for POWPREF or GENLES.
> How do you simulate a diffraction pattern using GSAS-II? Is there any good
> documentation that I missing? Any help would be appreciated.
>
> Thank you,
>
> Caleb Hustedt
>
> --
> Caleb Hustedt
> Ph.D. Candidate
> Department of Materials Science and Engineering
> Johns Hopkins University
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> ------------------------------
>
> Message: 2
> Date: Mon, 8 Sep 2014 19:27:42 +0000
> From: "Toby, Brian H." <toby at anl.gov>
> To: Caleb Hustedt <chustedt at gmail.com>
> Cc: "gsas-ii at mailman.aps.anl.gov" <gsas-ii at mailman.aps.anl.gov>
> Subject: Re: [GSAS-II] Simulated Data Sets
> Message-ID: <279D789A-00C2-46CA-84AE-A8545FC9E0B7 at anl.gov>
> Content-Type: text/plain; charset="windows-1252"
>
> Caleb,
>
> You are correct that this needs a tutorial ? someday! The process of simulating a pattern is similar to setting up a refinement. However, for a dataset, on the import/powder data menu you will see a simulate option.
>
> You probably will want to keep the histogram instrument and sample parameters unchanged from their defaults, but will want to change the ones on the Phase/Data tab.
>
> There is no powpref in GSAS-II. Use the Calculate/Refine option to compute the simulated pattern.
>
> Brian
>
> On Sep 8, 2014, at 1:56 PM, Caleb Hustedt <chustedt at gmail.com<mailto:chustedt at gmail.com>> wrote:
>
> Hi,
>
> I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray dataset for textured Magnesium. I know how to create a simulated dataset in GSAS using POWPREF and GENLES. However, I do not know how to simulate a dataset in GSAS-II or where the corresponding options are for POWPREF or GENLES. How do you simulate a diffraction pattern using GSAS-II? Is there any good documentation that I missing? Any help would be appreciated.
>
> Thank you,
>
> Caleb Hustedt
>
> --
> Caleb Hustedt
> Ph.D. Candidate
> Department of Materials Science and Engineering
> Johns Hopkins University
> _______________________________________________
> GSAS-II mailing list
> GSAS-II at mailman.aps.anl.gov<mailto:GSAS-II at mailman.aps.anl.gov>
> https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
>
> ********************************************************************
> Brian H. Toby, Ph.D. office: 630-252-5488
> Senior Physicist/Section Head for Scientific Software
> Advanced Photon Source
> 9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426
> Argonne National Laboratory
> Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov
> ********************************************************************
> "We will restore science to its rightful place, and wield technology's wonders... We will harness the sun and the winds and the soil to fuel our cars and run our factories... All this we can do. All this we will do."
>
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> ------------------------------
>
> Message: 3
> Date: Mon, 8 Sep 2014 16:34:43 -0500
> From: Robert Von Dreele <vondreele at aps.anl.gov>
> To: "Toby, Brian H." <toby at anl.gov>, Caleb Hustedt
> <chustedt at gmail.com>
> Cc: "gsas-ii at mailman.aps.anl.gov" <gsas-ii at mailman.aps.anl.gov>
> Subject: Re: [GSAS-II] Simulated Data Sets
> Message-ID: <540E20F3.3080002 at aps.anl.gov>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> Caleb,
> I'd only add that GSAS-II makes simulated patterns the same way as GSAS
> in that you need to choose a scale factor (see Sample Parameters) and
> suitable background (see Background). A bit of trial & error might be
> needed to get something sensible. NB: do set the number of cycles=0;
> otherwise GSAS-II will refine to your simulation!
> Bob
> On 9/8/2014 2:27 PM, Toby, Brian H. wrote:
>> Caleb,
>>
>> You are correct that this needs a tutorial ? someday! The process of
>> simulating a pattern is similar to setting up a refinement. However,
>> for a dataset, on the import/powder data menu you will see a simulate
>> option.
>>
>> You probably will want to keep the histogram instrument and sample
>> parameters unchanged from their defaults, but will want to change the
>> ones on the Phase/Data tab.
>>
>> There is no powpref in GSAS-II. Use the Calculate/Refine option to
>> compute the simulated pattern.
>>
>> Brian
>>
>> On Sep 8, 2014, at 1:56 PM, Caleb Hustedt <chustedt at gmail.com
>> <mailto:chustedt at gmail.com>> wrote:
>>
>>> Hi,
>>>
>>> I am new to both GSAS and GSAS-II. I am trying to simulate an x-ray
>>> dataset for textured Magnesium. I know how to create a simulated
>>> dataset in GSAS using POWPREF and GENLES. However, I do not know how
>>> to simulate a dataset in GSAS-II or where the corresponding options
>>> are for POWPREF or GENLES. How do you simulate a diffraction pattern
>>> using GSAS-II? Is there any good documentation that I missing? Any
>>> help would be appreciated.
>>>
>>> Thank you,
>>>
>>> Caleb Hustedt
>>>
>>> --
>>> Caleb Hustedt
>>> Ph.D. Candidate
>>> Department of Materials Science and Engineering
>>> Johns Hopkins University
>>> _______________________________________________
>>> GSAS-II mailing list
>>> GSAS-II at mailman.aps.anl.gov <mailto:GSAS-II at mailman.aps.anl.gov>
>>> https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
>>
>> ********************************************************************
>> Brian H. Toby, Ph.D. office: 630-252-5488
>> Senior Physicist/Section Head for Scientific Software
>> Advanced Photon Source
>> 9700 S. Cass Ave, Bldg. 401/B4192 work cell: 630-327-8426
>> Argonne National Laboratory
>> Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov
>> ********************************************************************
>> "We will restore science to its rightful place, and wield technology's
>> wonders... We will harness the sun and the winds and the soil to fuel
>> our cars and run our factories... All this we can do. All this we
>> will do."
>>
>>
>>
>> _______________________________________________
>> GSAS-II mailing list
>> GSAS-II at mailman.aps.anl.gov
>> https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
>
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