Re: Re[2]: CrySize error in TOPAS

2016-08-01 Thread Łukasz Kruszewski 
Hello Frantisek! Many thanks for this tip. I use v. 4.0.

Best regards,

Łukasz Kruszewski


> Dear Lukasz,
>
> I dont no which version of Topas do you use. Just for your information -
> the current version Topas 5 enables you to calculate the correlation
> matrix
> directly from GUI. Just click on "correlation matrix button" a run
> calculation.
>
> Frantisek Laufek
> Czech Geological Survey
>
>
>
>
>
> - Původní zpráva -
> Odesilatel: "Peter Y. Zavalij" 
> Příjemce: "Łukasz Kruszewski" 
> Kopie: "Cline, James Dr. (Fed)" , rietveld_l@ill.fr
> Datum: 2016-07-27 19:23
> Předmět: Re: CrySize error in TOPAS
>
> If you switch from GUI mode to launch mode and perform refinement, you
> will see correlation matrix at the end of .inp file and can tell which
> parameters correlate a lot and figure out what's causing such large error.
> I also think that this error is not strange for such large cryst.size as
> it is basically beyond the limt of the methods.
> Peter
>
>
>
>
> 
> Dr. Peter Y. Zavalij
> Director - X-ray Crystallographic Center
> University of Maryland, College Park, MD 20832
>
> On Wed, Jul 27, 2016 at 1:07 PM, "Łukasz Kruszewski"
>  wrote:
> Hello James. I just read the error that is reported for each refined
> parameter in TOPAS. I obtain value like, e.g., 9000 nm, and the error is,
> e.g., 205006.
>
> Best regards,
>
> Łukasz Kruszewski
>
>
>> By what metric are you determining that the CrySize value is in error?
>>
>>
>> James P. Cline
>> Materials Measurement Science Division
>> National Institute of Standards and Technology
>> 100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ]
>> Gaithersburg, MD 20899-8523USA
>> jcl...@nist.gov
>> (301) 975 5793
>> FAX (301) 975 5334
>>
>> -Original Message-
>> From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On
>> Behalf Of "Lukasz Kruszewski"
>> Sent: Wednesday, July 27, 2016 10:22 AM
>> To: rietveld_l@ill.fr
>> Subject: CrySize error in TOPAS
>>
>> Dera friends,
>>
>> I'm doing Rietveld refinements in TOPAS; I get rather good fit of the
>> reflections, rather good wt.%, but I've observed large errors for the
>> CrySize (Lorentzian) values for some introduced Structures. I've tried
>> to
>> change it by refining CrySize (Gaussian), but it only changed in few
>> particular cases. I'm rather sure that the intrumental parameters
>> (geometry of the diffractometer was analyzed with the use of LaB6, Si,
>> and
>> other standards) and corrections (sample displ. etc.) are OK and I
>> suppose
>> these factors shouldn't influence (?) the CrySize values. I always
>> constrain the minimum (20 starting value) and maximum (1 nm) value
>> for
>> CrySize; I usually refine strain, but I've noticed that it doesn't
>> influence the results (at least the wt.% calculated). Rwp, goodness of
>> fit
>> and Durbin-Watson statistics R values are OK; also, the calculated
>> background line is "flat", i.e., there is no mistaking of the background
>> with reflections; the shapes of the reflections in the calculated
>> diffractograms seem to be OK, too. I was thus wondering if these high
>> errors coming from the CrySize are that important for the refinement?
>>
>> Best regards,
>>
>>
>> --
>> Łukasz Kruszewski, Ph.D., adjunct
>> Polish Academy of Sciences
>> Institute of Geological Sciences
>> Twarda 51/55 str.
>> 00-818 Warsaw
>> Poland
>>
>
>
> --
> Łukasz Kruszewski, Ph.D., adjunct
> Polish Academy of Sciences
> Institute of Geological Sciences
> Twarda 51/55 str.
> 00-818 Warsaw
> Poland
>
>
> ++
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> ++
>
>
>
>
>
> ++
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> 
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> text
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> ++
>
>
>
> ++
> Please do NOT attach files to the whole list
> 
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>


-- 
Łukasz Kruszewski, Ph.D., adjunct
Polish Academy of Sciences
Institute of Geological Sciences
Twarda 51/55 str.
00-818 Warsaw
Poland

Re[2]: CrySize error in TOPAS

2016-07-29 Thread František Laufek 
Dear Lukasz,

I dont no which version of Topas do you use. Just for your information - the 
current version Topas 5 enables you to calculate the correlation matrix 
directly from GUI. Just click on "correlation matrix button" a run calculation. 

Frantisek Laufek
Czech Geological Survey





- Původní zpráva -
Odesilatel: "Peter Y. Zavalij" 
Příjemce: "Łukasz Kruszewski" 
Kopie: "Cline, James Dr. (Fed)" , rietveld_l@ill.fr
Datum: 2016-07-27 19:23
Předmět: Re: CrySize error in TOPAS

If you switch from GUI mode to launch mode and perform refinement, you will see 
correlation matrix at the end of .inp file and can tell which parameters 
correlate a lot and figure out what's causing such large error.
I also think that this error is not strange for such large cryst.size as it is 
basically beyond the limt of the methods.
Peter





Dr. Peter Y. Zavalij
Director - X-ray Crystallographic Center
University of Maryland, College Park, MD 20832

On Wed, Jul 27, 2016 at 1:07 PM, "Łukasz Kruszewski" 
 wrote:
Hello James. I just read the error that is reported for each refined
parameter in TOPAS. I obtain value like, e.g., 9000 nm, and the error is,
e.g., 205006.

Best regards,

Łukasz Kruszewski


> By what metric are you determining that the CrySize value is in error?
>
>
> James P. Cline
> Materials Measurement Science Division  
> National Institute of Standards and Technology
> 100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ]
> Gaithersburg, MD 20899-8523USA
> jcl...@nist.gov
> (301) 975 5793
> FAX (301) 975 5334
>
> -Original Message-
> From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On
> Behalf Of "Lukasz Kruszewski"
> Sent: Wednesday, July 27, 2016 10:22 AM
> To: rietveld_l@ill.fr
> Subject: CrySize error in TOPAS
>
> Dera friends,
>
> I'm doing Rietveld refinements in TOPAS; I get rather good fit of the
> reflections, rather good wt.%, but I've observed large errors for the
> CrySize (Lorentzian) values for some introduced Structures. I've tried to
> change it by refining CrySize (Gaussian), but it only changed in few
> particular cases. I'm rather sure that the intrumental parameters
> (geometry of the diffractometer was analyzed with the use of LaB6, Si, and
> other standards) and corrections (sample displ. etc.) are OK and I suppose
> these factors shouldn't influence (?) the CrySize values. I always
> constrain the minimum (20 starting value) and maximum (1 nm) value for
> CrySize; I usually refine strain, but I've noticed that it doesn't
> influence the results (at least the wt.% calculated). Rwp, goodness of fit
> and Durbin-Watson statistics R values are OK; also, the calculated
> background line is "flat", i.e., there is no mistaking of the background
> with reflections; the shapes of the reflections in the calculated
> diffractograms seem to be OK, too. I was thus wondering if these high
> errors coming from the CrySize are that important for the refinement?
>
> Best regards,
>
>
> --
> Łukasz Kruszewski, Ph.D., adjunct
> Polish Academy of Sciences
> Institute of Geological Sciences
> Twarda 51/55 str.
> 00-818 Warsaw
> Poland
>


--
Łukasz Kruszewski, Ph.D., adjunct
Polish Academy of Sciences
Institute of Geological Sciences
Twarda 51/55 str.
00-818 Warsaw
Poland


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Send commands to  eg: HELP as the subject with no body text
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Send commands to  eg: HELP as the subject with no body text
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++
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Send commands to  eg: HELP as the subject with no body text
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