Dear all,
Bruker AXS cordially invites you to the 15th TOPAS Users’ Meeting, which will
be held August 28 - 30, 2024, in Padova, Italy.
The meeting provides a review of state-of-the-art profile fitting analyses
using TOPAS, hosting a program of invited speakers. The major component
Hi All,
I am trying to run a batch file in topas and I am getting the following error:
Abnormal program termination.
C:\Topas>tc.exe C:\Topas\Claire_RR_CIFs\._Pb\Pb_7_batch_rietveldrefinement
"macro uu {001} macro vv {120} macro ind {00120} "
TOPAS-64 Version 7.21 (c) 1992-2020 A
We are pleased to announce a TOPAS School with hands-on training to be held
from 17-19 May 2023, at ICDD Headquarters, Newtown Square, Pennsylvania, USA.
The primary topic of the school is to teach participants the operation of TOPAS
for structure determination and refinement from powder
Hi Davide
I have come across that type of error before, but not in that context (I
think).
Are you able to share your input file/data? I can try on my topas and see
if it works.
Matthew
On Sun, 26 Jun 2022, 15:17 , wrote:
> Good morning,
>
> I have got a problem with Topas 5. W
Good morning,
I have got a problem with Topas 5. When I try to load a .imp file with the
command Auto_T (10) to perform simulated annealing I receive this error message
:
access violation at address 78BA2313 in module 'TB_MFC-DLL.DLL'.
Does anybody know how to resolve this problem?
Thanks
how to quit the list？
发件人: rietveld_l-requ...@ill.fr 代表 EVANS, JOHN S.O.
发送时间: Wednesday, May 11, 2022 9:02:33 PM
收件人: 'Carmelo Prestipino'
抄送: rietveld_l@ill.fr
主题: RE: topas accademic
Dear Carmelo,
What website are you trying to access? I had to move
Dear John
all the page on the http://community.dur.ac.uk/john.evans domain
for instance :
http://community.dur.ac.uk/john.evans/ta_tutorials/TA-Tutorials.html
They are no more reachable from yesterday afternoon, but still appears
in the first places of the research engines or in the topas wiki
/ under the "Topas Tutorials" menu.
I'll try and get the redirect fixed.
Best,
John
**
Prof John S.O. Evans,
Professor of Inorganic and Solid State Chemistry, Department of Chemistry,
Science Laboratories, South Ro
find a lot
of examples that are also partially used during the upcoming TOPAS
course:
Course Info: https://www.epdic17.org/topas-users-meeting
Examples: https://sites.google.com/a/stonybrook.edu/mmrrsa_2017/
With kind regards,
Arnold
--
Carmelo Prestipino
Sciences Chimiques de Rennes UMR
Hi Everybody
The site at Durham University with John Evans Tutorials on Topas
accademic seems down.
Did someone have news? or suggest a mirror site?
I was in the middle of a tutorial, and the piece of information needed
to complete my input file is lost.
Best Regads
Carmelo
--
Dr Carmelo
Hi All
Just letting everyone know that TOPAS-Academic Version 7 is now available.
See http://www.topas-academic.net/ where New7.PDF and the
Technical_Reference.PDF can be downloaded.
The Bruker-AXS version won't be far behind.
Cheers
Alan
Dear all,
we are pleased to announce a TOPAS Intensive Course with hands-on training held
as a satellite workshop to the XXV Congress and General Assembly of the IUCr,
Aug. 20-22, in Prague, CZ. The primary topic of this course is to teach
participants the operation of TOPAS in Launch Mode
Dear all,
I am using the WIFD_MIC macro from John's TOPAS wiki page for modeling TOF peak
shapes and it seems I am not able to find more literature about it. Can
somebody tell me, what I could cite in a publication?
With best wishes,
Martin
Dear all,
Bruker AXS cordially invites you to the 15th TOPAS Users’ Meeting, which will
be held May 24 - May 26, 2020 in Šibenik, Croatia.
The meeting provides a review of state of the art profile fitting analyses
using TOPAS, hosting a program of invited speakers. The major component
d=180
http://www.dur.ac.uk/john.evans
[sent from desktop]
From: rietveld_l-requ...@ill.fr On Behalf Of
François Goutenoire
Sent: 07 March 2019 16:42
To: rietveld_l@ill.fr
Subject: Re: Bond Valence Restraints in Topas
Dear all,
At least I have the beginning of my question :
The labeling of the atoms are
-Vi, %dev=100abs(r1)/Vi}
Deviation from the Equal Valence Rule (r2): 0.332
{r2=>rms}
I need now to see the penalties !! need also some help !
Best whishes, François
Le 07/03/2019 à 16:03, François Goutenoire a écrit :
Dear Rietveld users, especially Topas users,
I am now exploring the TOPA
Dear Rietveld users, especially Topas users,
I am now exploring the TOPAS in launch mode with some possibilities
I am trying to use the Bond Valence Restraints on the ZrW2O8 (Tutorial
17 from John Evans)
I am difficulties to run the Bond Valence Restraints see files on the link
http
Hi all
Some MACs users are experiencing problems using TOPAS/TOPAS-Academic on a
MAC emulating windows. If you are using a successfully using TOPAS on a MAC
then can you please send me a private e-mail with the details of your
emulator; ie. is it Parallels Desktop, VMware Fusion, VirtualBox
Thanks to every one.
It was not so difficult in fact .
Best whishes, François
Le 19/02/2019 à 11:02, François Goutenoire a écrit :
Dear Rietveld users,
One more question ! I am unable to find the way to constraint
occupancy factor for mixed sites in Topas in GUI mode.
Sorry for this basic
unable to find the way to constraint occupancy
> factor for mixed sites in Topas in GUI mode.
>
> Sorry for this basic question, but I did not find any examples in
> Archives Mailing List / Topas Wiki / or even in the Topas examples
Dear Rietveld users,
One more question ! I am unable to find the way to constraint occupancy
factor for mixed sites in Topas in GUI mode.
Sorry for this basic question, but I did not find any examples in
Archives Mailing List / Topas Wiki / or even in the Topas examples
Best whishes
François,
Somewhat more than slightly curious: Why do you want to use Topas in GUI mode?
Jim
James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523 USA
Hey François,
You can find an example (with input file) on John's wonderful webpage
under the following page:
http://community.dur.ac.uk/john.evans/topas_workshop/tutorial_combined.htm
There are also other, really cool tutorials, worth checking out!
Best,
Luzia
Quoting François Goutenoire
Dear Rietveld users,
I am starting with Topas5.0 commercial, and I would like to do a mixed
X-Ray-Neutron refinement directly on GUI mode.
Does anyone can send me an example of *.PRO file or even an *.INP file
to to the refinement in launch mode.
The neutron data are with constant
Dear colleagues,
I am a user of Topas 5 and I would like to calculate the difference Fourier map
in the Rietveld refinement and then to see the values of e/A3 of the peaks in
the difference map.
In a Launch Mode, I just add the macro:
fourier_map 1
fourier_map_formula = Fobs – Fcalc
Dear all,
Bruker AXS cordially invites you to the 14th TOPAS Users’ Meeting, which will
be held June 29 - July 01, 2018 in Edinburgh, UK.
*
The agenda is found here:
https://www.bruker.com/events/users-meetings/x-ray-diffraction-and-elemental-analysis/topas-users-meeting.html
Dear all,
Bruker AXS cordially invites you to the 14th TOPAS Users' Meeting, which will
be held June 29 - July 01, 2018 in Edinburgh, UK.
The meeting provides a review of state of the art profile fitting analyses
using TOPAS, hosting a program of invited speakers. The major component
Dear Alan,
Thank you for the initial communication and this important clarification you
mention below.
On discussion with many of these scientists over the years, I know this lack of
access to TOPAS-Academic has been a frustration in the past and will now
benefit their and the whole ‘Rietveld
Hi Alan
Thanks for the tip; your version certainly sounds better. However, I believe my
version to be more accurate on two counts:
1) It's in my best interest to distribute the software to such labs and
2) It's not TOPAS that is being considered but TOPAS-Academic
Alan. Perhaps you could put it this way ?
"Bruker-AXS will apply academic prices to purchases of Topaz by neutron and
synchrotron research centres".
I have left out "generous" because it is in a company's own interest to
introduce their products to the thousands of users of such centres, who
Hi all
Bruker-AXS has generously granted the distribution of TOPAS-Academic
(http://www.topas-academic.net/) to Synchrotron and neutron research centers
for academic research work. Work done for clients or by clients of the
institution requires the purchase of TOPAS.
Sincerely
Alan
Hi all,
A quick question - does anyone know an easy way to export the individual fits
for xo_Is type peaks in Topas? I just want a 2 column file for each peak (or a
collated file of all) that i can plot.
I can't find anything in the documentation and my usual info repository (John
Evans
xists, the high value of the crystal simply tries to
> counterbalance the broadening effect of that variable.
>
> In this respect, I would follow Peter'suggestion to go carefully through
> the correlation matrix provided by Topas when do_errors is at work and
> verify if CS_L strongly correlate
> Cc: rietveld_l@ill.fr; "Łukasz Kruszewski"
> Subject: RE: CrySize error in TOPAS
>
> Thank you very much, Jim. I do appreciate this. I though it is not
> "allowed" not to use the CrySize, maybe because I've mixed crystal size
> and crystallite size... However, I did
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 fr
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 Geologi
much to peak broadening. If this
variable exists, the high value of the crystal simply tries to counterbalance
the broadening effect of that variable.
In this respect, I would follow Peter'suggestion to go carefully through the
correlation matrix provided by Topas when do_errors is at work
twarda.pan.pl> 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
>>
&g
long peak tails.
cheers
alan
-Original Message-
From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of
"Lukasz Kruszewski"
Sent: Thursday, July 28, 2016 3:21 AM
To: Cline, James Dr. (Fed)
Cc: rietveld_l@ill.fr; "Łukasz Kruszewski"
Subject: RE: Cr
when using the CrySize, that could possibly overparametrize the refinement
and push it towards the false-correct Rwp etc.), but the wt.% values
obtained differed quite a lot from the ones obtained when using the
CrySize. This difference in wt.% a bit worries me, because I'm working
with TOPAS & Rie
when using the CrySize, that could possibly overparametrize the refinement
and push it towards the false-correct Rwp etc.), but the wt.% values
obtained differed quite a lot from the ones obtained when using the
CrySize. This difference in wt.% a bit worries me, because I'm working
with TOPAS & Rie
<
lkruszew...@twarda.pan.pl> 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 y
when using the CrySize, that could possibly overparametrize the refinement
and push it towards the false-correct Rwp etc.), but the wt.% values
obtained differed quite a lot from the ones obtained when using the
CrySize. This difference in wt.% a bit worries me, because I'm working
with TOPAS & Rie
esday, July 27, 2016 1:08 PM
To: Cline, James Dr. (Fed) <james.cl...@nist.gov>
Cc: rietveld_l@ill.fr; "Łukasz Kruszewski" <lkruszew...@twarda.pan.pl>
Subject: RE: CrySize error in TOPAS
Hello James. I just read the error that is reported for each refined parameter
in
Hello Saul. Thank you for your reply. I've meant the calculated
statistical error, that is calculated for each refined parameter in TOPAS;
the values themselves seem to be correct, i.e., they are in the limits
described as <20, 1>.
Best regards,
Łukasz Kruszewski
> Also do you m
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
Also do you mean error (as in correct value) or calculated statistical
uncertainty?
Saul
On Wed, Jul 27, 2016 at 9:22 AM, "Łukasz Kruszewski"
<lkruszew...@twarda.pan.pl> wrote:
> Dera friends,
>
> I'm doing Rietveld refinements in TOPAS; I get rather good fit of the
>
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 r
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
Hi all
TOPAS-Academic Version 6 is now available; see http://www.topas-academic.net/.
It represents approximately 5 years of improvements.
Bruker-AXS TOPAS will be following in the very near future.
Cheers
Alan
++
Please do
Dear all,
the final agenda of the TOPAS User's Meeting can be found here:
https://www.bruker.com/events/users-meetings/x-ray-diffraction-and-elemental-analysis/topas-users-meeting.html
We have compiled an exciting lecture program. Specifically ambitious TOPAS
users shouldnt miss the opportunity
2ND ANNOUNCEMENT
Dear all,
Bruker AXS cordially invites you to the 13th TOPAS Users’ Meeting, which will
be held June 10-12, 2016 in Bari, Italy.
The meeting provides a review of state of the art profile fitting analyses
using TOPAS, hosting a program of invited speakers. The major component
Dear all,
Bruker AXS cordially invites you to the 13th TOPAS Users' Meeting, which will
be held June 10-12, 2016, in Bari, Italy.
The meeting provides a review of state of the art profile fitting analyses
using TOPAS, hosting a program of invited speakers. The major component
On 23 Jun 2015, at 22:22, Khalifah, Peter kp...@bnl.gov wrote:
Preferred orientation results in the central assumption that the measured
intensity is proportional to the reflection structure being violated,
This is actually quite new to me as definition of preferred orientation or
better
__ __
*From:*Luca Lutterotti [mailto:luca.luttero...@ing.unitn.it
mailto:luca.luttero...@ing.unitn.it]
*Sent:* Wednesday, June 24, 2015 3:52 AM
*To:* Khalifah, Peter
*Cc:* rietveld_l@ill.fr mailto:rietveld_l@ill.fr
*Subject:* Re: TOPAS Macro Language (peak shape broadening macros
question from a basic point of view.
If it was an expert question, I would have left it to the experts like you :-)
-Peter
From: Luca Lutterotti [mailto:luca.luttero...@ing.unitn.it]
Sent: Wednesday, June 24, 2015 3:52 AM
To: Khalifah, Peter
Cc: rietveld_l@ill.fr
Subject: Re: TOPAS Macro Language
. If it was an expert question, I would have left it to the experts
like you :-)
-Peter
*From:* Luca Lutterotti [mailto:luca.luttero...@ing.unitn.it]
*Sent:* Wednesday, June 24, 2015 3:52 AM
*To:* Khalifah, Peter
*Cc:* rietveld_l@ill.fr
*Subject:* Re: TOPAS Macro Language (peak shape
Dear Rietveld Experts and Colleagues,
For most of the rietveld refinements (both qualitative and quantitative_Launch
.INP mode) of XRD powder data,I often use Topas Academic Macro Library, well
manged and maintained by John Evans and
colleagues.https://community.dur.ac.uk/john.evans
Dear Naveed,
The macros for modeling preferred orientation are an integral part of the Topas
software and don't need to be obtained from an external source. Details are
available in the technical reference manual.
Preferred orientation results in the central assumption that the measured
Can anyone tell me the meaning and possible setting for the N Beta item in
the Full Axial Model on the Instrument Parmeters page of TOPAS. We have always
used a setting of 20 but I have no idea why or what it means.
++
Please do
2013 09:18, Allen, Douglas R. douglas_al...@fmi.com wrote:
Can anyone tell me the meaning and possible setting for the “N Beta”
item in the Full Axial Model on the Instrument Parmeters page of TOPAS. We
have always used a setting of 20 but I have no idea why or what it means
PM
To: Allen, Douglas R.
Cc: rietveld_l@ill.fr
Subject: Re: N Beta in TOPAS Full Axial Model
From the Tech Ref:
[axial_n_beta #20]: Define the number of rays emanating from a point X-ray
source in
the axial plane. Larger values for axial_n_beta increases both accuracy and
calculation time.
Looks
Dear Colleagues,
Has anybody tried to modify TOPAS macro Create_hklm_d_Th2_Ip_file(file, wI):
phase_out file load out_record out_fmt out_eqn
{
%3.0f = H;
%3.0f = K;
%3.0f = L;
%3.0f = M;
%11.5f = D_spacing;
%11.5f = 2 Rad Th;
%11.5f\n = wI
2013 6:57 PM
To: Rietveld_l@ill.fr
Subject: modification of TOPAS reporting macro
Dear Colleagues,
Has anybody tried to modify TOPAS macro Create_hklm_d_Th2_Ip_file(file, wI):
phase_out file load out_record out_fmt out_eqn
{
%3.0f = H;
%3.0f = K;
%3.0f = L;
%3.0f
Dear Colleages:
Can anyone tell me the value of monochromator angle that has to be included
in Topas when the monochromator is a ACC2 (asymmetric channel cut module) Ge
(004) for Cu radiation?
Thanks you in advance,
Best wishes
Sorry ...
it's a writing mistake only in the mail and not in the INP file
All keywords are written in lower case of course...
Cheers
---Message original---
De : Andy FITCH
Date : 12/03/2010 09:11:15
A : Habib Boughzala
Sujet : Topas
p.s. You'll have the same problem for Site
.
Maybe this little workaround is useful to some of you.
I should add that this trick works in Topas version 3,
I'm not sure if it does with other versions...
Best wishes,
Frank
Habib Boughzala wrote:
So,
How to initialize a variable ?
Cheers
/---Message original---/
/*De
Hi Frank,
Thank you for your detailed explanations.
Really, I think so, this little workaround is useful to some topas users.
Cheers
Habib
---Message original---
De : Frank Girgsdies
Date : 12/03/2010 10:15:22
A : Habib Boughzala; Rietveld_l@ill.fr
Sujet : Re: Réf. : RE: Topas
Hello!
I was looking into this for my Mullite solid solutions. I defined the variable
and wrote it to text file at the end of the refinement.
You can use user defined parameters by putting them in more.inp in the TOPAS
directory.
One does need to take care as this 'more.inp' is included
Hi,
My mail is intended to Topas users, especially to Dr. Alan Coelho
I am trying to determine the carbonate / hydroxide ratio in some compounds.
This is a part of 'str' block In the input file (*.inp)
__
Str
Prm oh
Dear Rietveld Community,
I am a (new)user of TOPAS Academic v 4.1.
Recently I had to reformat my c-drive and reinstall TOPAS on the same
computer.
After reinstalling, I cant get my program to work.It goes to the refinement
process and then stops after one iteration and the following message pops
for an article.
I pack powdered samples as thin layer on a glass slide with limiters. I
would like to kindly ask for help in understanding well the FULL AXIAL MODEL
in the INSTRUMENT section of TOPAS program. I know that the SOURCE LENGTH,
SAMPLE LENGTH and RS length should be FIXED, but I don't
on Bruker D5005
diffractometer (Co Ka, Bragg-Brentano, RS = 0.6mm wide, FDS = 1 deg.)
with use for an article. I pack powdered samples as thin layer on a
glass slide with limiters. I would like to kindly ask for help in
understanding well the FULL AXIAL MODEL in the INSTRUMENT section of
TOPAS program
in the INSTRUMENT section of TOPAS program. I know that
the SOURCE LENGTH, SAMPLE LENGTH and RS length should be FIXED, but I
don't know actually does the SAMPLE LENGHT means. Do I understand well
that its the length of the beam focusation area only, or the whole length
of the glass slide
.
It is laboratory X-ray data, copper radiation, visible peaks out to 60
degrees 2theta, reasonable counting statistics, almost certainly flat
plate (reflection). The crystal structure is known. For the refinement,
they have TOPAS available.
The Rietveld refinement progresses very smoothly, but when
certainly flat
plate (reflection). The crystal structure is known. For the refinement,
they have TOPAS available.
The Rietveld refinement progresses very smoothly, but when the global
Biso is refined, it becomes very large and negative (-4). If we allow
the Biso to become negative, the difference curve
Lubomir Smrcok wrote:
could you kindly tell us the composition of the sample and the technique
used to collect the data ?
The technique to collect the data is unfortunately not known to me, I'd
have to ask.
The composition is not a secret: it is an organic pigment, Pigment
Yellow 110, and its
1. Is absorption indeed the most likely cause of this problem or are
there other possibilities?
2. How do we model absorption in TOPAS? Which keyword do we use and what
are reasonable values for the parameters in the expression?
1. You will find discussions of negative B-factors
...@grace.com
-Original Message-
From: Alan Hewat [mailto:he...@ill.fr]
Sent: Wednesday, February 10, 2010 5:43 AM
To: Jacco van de Streek
Cc: rietveld_l@ill.fr; alan.he...@neutronoptics.com
Subject: Re: Negative Biso / absorption in TOPAS.
1. Is absorption indeed the most likely cause
Hello Rietvelders,
I have a question for the TOPAS Guru's:
Are the raw file headers (such as z-drive, temperature etc.) are
accessible with TOPAS 4.x?
Obviously these can be extracted with other software (such as EVA) or by
converting to UXD format, but it would be nice
Patrick,
From: Patrick Price [patrickpric...@gmail.com]
Sent: Friday, December 04, 2009 6:30 AM
To: Rietveld_l@ill.fr
Subject: Rietveld refinement in TOPAS with parallel beam geometry
Since this is my first post I will start with a brief introduction. My
,
From: Patrick Price [patrickpric...@gmail.com]
Sent: Friday, December 04, 2009 6:30 AM
To: Rietveld_l@ill.fr
Subject: Rietveld refinement in TOPAS with parallel beam geometry
Since this is my first post I will start with a brief introduction. My
name
Hi,
If your using the input file mode, another way could be :
--- In the same file in different column : X / Yobs / Ycalc / Yobs-Ycalc
xdd_out xy.txt load out_record out_fmt out_eqn { %11.5f = X;
%11.5f = Yobs; %11.5f = Ycalc; %11.5f\n = Yobs-Ycalc;}
--- The hkls in tth or dspace:
Dear colleages:
I have done a refinement with Topas 4.1, and would like to export the
refinement for a niccer plot. to this end, I would like to know how to
save the XRD data, not the plots. I would like to be able to save the
model data in a two-column file (2theta versus intensity
Dear All,
I am a TOPAS academic user and I was wondering what is the significance of
beq parameter in the refinement process.In other words how should I change
it to get started in refining a structure.As the examples suggest I can get
started with 1.But should I change it 0.5 ,If I have two
Dear Rietvelders,
I am looking to generate a number of 'dummy' powder neutron diffraction
patterns within TOPAS for comparison purposes. I know that this can be
done within Fulprof using the Job=3 mode but could not find anything
within the TOPAS manual/examples about generation of simulated
wrote:
Hi,
Does any body have an working example code for TOPAS Academic for
simultaneous fitting of different diffractograms obtained at different
temperatures or for different doping concentrations .I really appreciate
your help.
--
thankyou,
Shishir Ray
Graduate Student
Hi Shishir.
I am no expert in TOPAS so can't help directly. However I would
recommend looking at a paper by Graham Stinton and John Evans (Journal
of Applied Crystallography, 40, 87, (2007)). It provides a good intro
to the reasons for parametric Rietveld refinement and some
Hi,
Does any body have an working example code for TOPAS Academic for
simultaneous fitting of different diffractograms obtained at different
temperatures or for different doping concentrations .I really appreciate
your help.
--
thankyou,
Shishir Ray
Graduate Student
, and minor edit, may be necessary if you want the results from a
number of files)
5. Run the batch file
Refer to the Technical Reference manual (TOPAS 4.1) section 13 titled
Automated TOPAS Operation and the associated tutorial files in the tutorial
directories.
Good luck,
Bhuv
Texas AM
Dear All,
I am trying to write a macro in TOPAS (version 4) to output the intensities of
specific reflections for each phase, for the purposes comparing multiple
structures of the same phase from the literature.
To date I have been able to achieve this by using the following macro which
2008 7:41 PM
To: rietveld_l@ill.fr
Subject: macro's in TOPAS
Dear All,
I am trying to write a macro in TOPAS (version 4) to output the intensities
of specific reflections for each phase, for the purposes comparing multiple
structures of the same phase from the literature.
To date I have been able
Dear Topas users,
thanks to your helpful input, I've now come up
with a (probably clumsy) solution to achieve my
goal (see my original post far down below).
For those who are interested, I'll explain it
in relatively high detail, but before I do so,
I want to make some statements to prevent
ENDIF
;
Cheers
Alan
-Original Message-
From: Frank Girgsdies [mailto:[EMAIL PROTECTED]
Sent: Friday, 31 October 2008 11:29 PM
To: Frank Girgsdies; Rietveld_l@ill.fr
Subject: Re: Anisotropic peak broadening with TOPAS
Dear Topas users,
thanks to your helpful input, I've now come up
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-Original Message-
From: Frank Girgsdies [mailto:[EMAIL PROTECTED]
Sent: Wednesday, 29 October 2008 22:05
To: Rietveld_l@ill.fr
Subject: Anisotropic peak broadening with TOPAS
Dear Topas experts,
C
(site)
Email: [EMAIL PROTECTED]
-Original Message-
From: Frank Girgsdies [mailto:[EMAIL PROTECTED]
Sent: Wednesday, 29 October 2008 22:05
To: Rietveld_l@ill.fr
Subject: Anisotropic peak broadening with TOPAS
Dear Topas experts,
C) One could leave the spherical harmonics approach
and go
Hi,
I am trying to load GSAS files with extension .fxye and .prm in TOPAS .
My goal is to use the GSAS format data obtained from synchrotron and load it
in TOPAS academic to do the Rietveld refinement.Can anybody help me on this
topic.
Untill now I have been using Lab XRD and has no experience
Dear All,
I want to calculate and visualize a Difference Fourier from data
obtained by Rietveld refinement. The structure was refined by the
program Topas. The file FCF output, obtained by Topas, should be
suitable for ShelX, but creates no values for A and B or the phase.
Does anybody know
Dear all,
Does anyone knows if Topas can refine anisotropic temperature factors? I
couldn't find information about this in the technical reference. Maybe I've
missed something?
Best,
Peter Tzvetkov
Institute of General and Inorganic Chemistry
Bulgarian Academy of Sciences
Yes it does. One way is to add the command adps at the end of the line
site E.g.
site Pb1x 0.23y 0.15 z 0.28 occ Pb 1 adps
Mike Glazer
-Original Message-
From: Peter Tzvetkov [mailto:[EMAIL PROTECTED]
Sent: 10 December 2007 18:28
To: rietveld_l@ill.fr
Subject: Topas
Dear
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