[GSAS-II] GSAS-II keep crashes and giving error

[Victor Zenou]

Dear Brian and Bob
I'm working on a file called "TiSc02_25C, which have 2 phases: anatase and
Pt sample holder. I still get errors:

loading from file: TiSc02_25C.bak117.gpx
GPX load successful. Last saved with GSAS-II revision 3270
save to file:
D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.gpx
project save successful
save to file:
D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.gpx
project save successful
 Hessian Levenberg-Marquardt SVD refinement on 13 variables:
C:\Users\Victor\g2conda\GSASII\GSASIIstrMain.py:146:
VisibleDeprecationWarning: using a non-integer number instead of an integer
will result in an error in the future
  covMatrix = result[1]*Rvals['GOF']**2
**** Refinement failed - singular matrix ****
****ERROR - Refinement failed
Traceback (most recent call last):
  File "C:\Users\Victor\g2conda\GSASII\GSASIIdataGUI.py", line 4633, in
OnRefine
    OK,Msg =
G2stMn.Refine(self.GSASprojectfile,dlg,refPlotUpdate=refPlotUpdate)    #Msg
is Rvals dict if Ok=True
  File "C:\Users\Victor\g2conda\GSASII\GSASIIstrMain.py", line 281, in
Refine
    raise G2obj.G2Exception('****ERROR - Refinement failed')
GSASIIobj.G2Exception: '****ERROR - Refinement failed'

I used "analytical Jacbian" and got:
GSASIIobj.G2Exception: '****ERROR - Refinement failed'
save to file:
D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.gpx
project save successful
**** Refinement failed - singular matrix ****
Removing parameter: 1::AUiso:0
Read from
file:D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.bak125.gpx
Save to file
 :D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.gpx
GPX file save successful
 Refinement results are in file:
D:\2019k\collaborations\_Snejana\GSASII_MyWork\HTXRD\TiSc02_25\TiSc02_25C.lst
 ***** Refinement successful *****
GPX load successful. Last saved with GSAS-II revision 4057

I removed  the parameter: "1::AUiso:0", meaning I don't refine it and got
off the contraint Uiso(Ti1)=Uiso(Sc1)

What see to be the problem?
Attached the gpx file.
Thanks, Victor



‫בתאריך יום א׳, 7 ביולי 2019 ב-22:59 מאת ‪Von Dreele, Robert B.‬‏ <‪
vondreele at anl.gov‬‏>:‬

> Victor,
>
> As Brian noted you have a singular matrix issue and the refinement thus
> fails. The Hessian refinement option is designed to immediately fail with
> the error you see. Alternatively, you can use the Jacobian method (see
> Controls). This will respond to the singular matrix by removing one of the
> offending parameters and then continuing the refinement. Look at the
> console; the listing will identify the bad parameter.
>
> Bob
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Victor Zenou via GSAS-II <gsas-ii at aps.anl.gov>
> *Sent: *Sunday, July 7, 2019 2:27 PM
> *To: *gsas-ii-request at aps.anl.gov; gsas-ii at aps.anl.gov
> *Subject: *[GSAS-II] GSAS-II keep crashes and giving error
>
>
> Hi
> I using GSAS-II on windows 10 64 bit home (1809).
> Recently GSAS-II keeps crashing every few runs.
> Sometimes I get an error, without crashing:
> GSAS-II binary directory: C:\Users\Victor\g2conda\GSASII\bindist
> 6 values read from config file C:\Users\Victor\g2conda\GSASII\config.pyc
> Python module versions loaded:
>   Python:     2.7.12
>   wx:         3.0.0.0
>   matplotlib: 1.5.3
>   numpy:      1.11.2
>   scipy:      0.18.1
>   OpenGL:     3.1.1a1
>   PIL.Image:  3.4.2
>   Platform:   win32 64bit AMD64
> This is GSAS-II revision 4054
>
> loading from file: TiSc02_25C.gpx
> GPX load successful. Last saved with GSAS-II revision 4054
> save to file: TiSc02_25C.gpx
> project save successful
>  Hessian Levenberg-Marquardt SVD refinement on 8 variables:
> C:\Users\Victor\g2conda\GSASII\GSASIIstrMain.py:146:
> VisibleDeprecationWarning: using a non-integer number instead of an integer
> will result in an error in the future
>   covMatrix = result[1]*Rvals['GOF']**2
> **** Refinement failed - singular matrix ****
> ****ERROR - Refinement failed
> Traceback (most recent call last):
>   File "C:\Users\Victor\g2conda\GSASII\GSASIIdataGUI.py", line 4633, in
> OnRefine
>     OK,Msg =
> G2stMn.Refine(self.GSASprojectfile,dlg,refPlotUpdate=refPlotUpdate)    #Msg
> is Rvals dict if Ok=True
>   File "C:\Users\Victor\g2conda\GSASII\GSASIIstrMain.py", line 281, in
> Refine
>     raise G2obj.G2Exception('****ERROR - Refinement failed')
> GSASIIobj.G2Exception: '****ERROR - Refinement failed'
>
>
> Anyone have an idea what's wrong?
> Thanks, Victor
>
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