-
>
>
>
> *From:* Von Dreele, Robert B. [mailto:vondre...@anl.gov]
> *Sent:* 14 April 2020 07:02
> *To:* Toby, Brian H. ; lap...@iesl.forth.gr
> *Cc:* rietveld_l@ill.fr
> *Subject:* RE: GSAS-II - indexing TOF data
>
>
>
> Dear Alex,
>
> When you have create
.gr/en/research/magnetic-materials> & Magnetism Lab
--
From: Von Dreele, Robert B. [mailto:vondre...@anl.gov]
Sent: 14 April 2020 07:02
To: Toby, Brian H. ; lap...@iesl.forth.gr
Cc: rietveld_l@ill.fr
Subject: RE: GSAS-II - indexin
, Alexandros Lappas
mailto:lap...@iesl.forth.gr>> wrote:
Dear colleagues,
We are working on some neutron time-of-flight (TOF) data and attempt to index
them within GSAS-II.
As the low-angle detector banks contain information that is not resolved by the
higher angle banks, data indexing
Hi Alex
I think conograph does well for tof.
Best
Jon
On April 13, 2020 8:24:55 PM GMT+02:00, Alexandros Lappas
wrote:
>Dear colleagues,
>
>
>
>We are working on some neutron time-of-flight (TOF) data and attempt to
>index them within GSAS-II.
>
>
>
>As the lo
Dear colleagues,
We are working on some neutron time-of-flight (TOF) data and attempt to
index them within GSAS-II.
As the low-angle detector banks contain information that is not resolved by
the higher angle banks, data indexing is not thorough.
Could you please advise whether it is
List
Sent: Monday, December 19, 2016 8:45 PM
Subject: Help for analysis strain using GSAS？
Hi, everyone,
Someone can supply some information on analyzing strain using GSAS? Because
one of the reviewers asked me to determine the stain of biogenic calcite,
however I don't know how to an
I am not an expert on strain analysis, but can offer a few comments. The first
is that GSAS-II is way better for this than GSAS/EXPGUI for the simple reason
that it decouples the instrumental broadening (which should be determined from
a standard) from the sample-depended terms (size
Dear Daxu,
You can find this information in GSAS Manual (the file GSAS Manual.pdf is
included in the distribution of GSAS and should be available for download
from APS web site that is currently not available, at least from my place,
I can e-mail it privately if you don´t have it).
In short, both
Hi, everyone,
Someone can supply some information on analyzing strain using GSAS? Because
one of the reviewers asked me to determine the stain of biogenic calcite,
however I don't know how to analyze the refinement data to obtain the strain. I
wonder whether the resolution of convent
30% amorphous for this particular
sample. I would thus expect to have an overestimated amount of of corundum in
my sample, which would enable me to calculate the amorphous content. Instead,
GSAS II gives me approximately the same weight% of corundum which was actually
put into it (I get 9.1
Hi,
I'm wondering how to use GSAS CNVFILE to process a batch of files each time.
The default is to enter one datafile name only.
Thanks!
Sent from my iPhone++
Please do NOT attach files to the whole list
Send commands to eg: HE
proceeded to refine the phase
fraction parameter. Interestingly, I got two different ratios in GSAS and
GSAS-II. 70:30 in GSAS and 51:49 in GSAS-II of ZrW2O8 vs ZrO2. By comparing the
intensities of the reflections of the two phases, 70:30 seems more reasonable
but how do I know for sure?
My
Hi,
I have collected some neutron diffraction data (using GEM, ISIS) of an
antiferromagnetically ordered ruthenium (V) oxide (oxidation state is confirmed
using various other methods). Refinement of the magnetic moment of the Ru(V)
yields very different answers in FullProf and GSAS. The
I am interested in knowing how many people on this list are using GSAS (with or
without EXPGUI) on PowerPC Macs (G4 & G5 processors). If you want this hardware
to be supported in future releases, please let me know (offline please!).
I am also interested in hearing from people who use
Michael Glazer said:
> Rietveld refinement (as opposed to single-crystal refinement) is in fact
> refinement of degraded data (it is one-dimensional instead of
> three-dimensional) and so the errors will be more significant.
While I agree with Mike's list, I can't let him get away with such a
swee
sage-
From: carolina.zip...@fi.isc.cnr.it
[mailto:carolina.zip...@fi.isc.cnr.it] Sent: 03 March 2010 16:08
To: rietveld_l@ill.fr
Subject: Negative Uiso in GSAS
Dear all,
could someone explain to me the meaning of obtaining a negative Uiso in
GSAS?
I thought it was always
rch 2010 16:08
To: rietveld_l@ill.fr
Subject: Negative Uiso in GSAS
Dear all,
could someone explain to me the meaning of obtaining a negative Uiso in
GSAS?
I thought it was always positive...(p. 123 manual)
thanks
Carolina
_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-
Dr. Ca
nal instead of
three-dimensional) and so the errors will be more significant.
Mike Glazer
-Original Message-
From: carolina.zip...@fi.isc.cnr.it
[mailto:carolina.zip...@fi.isc.cnr.it]
Sent: 03 March 2010 16:08
To: rietveld_l@ill.fr
Subject: Negative Uiso in GSAS
Dear all,
could someo
s.
--
Dr. Jean-Gabriel ROQUEFERE
Institut de Recherche sur l'Hydrogène
Département Physique
(1)-819-701-3603
www.irhcanada.com
carolina.zip...@fi.isc.cnr.it a écrit :
Dear all,
could someone explain to me the meaning of obtaining a negative Uiso in GSAS?
I thought it was always posit
/~fgouten/RX_data
Best Whishes
François Goutenoire
Le 03/03/2010 17:08, carolina.zip...@fi.isc.cnr.it a écrit :
Dear all,
could someone explain to me the meaning of obtaining a negative Uiso
in GSAS?
I thought it was always positive...(p. 123 manual)
thanks
Dear all,
could someone explain to me the meaning of obtaining a negative Uiso in GSAS?
I thought it was always positive...(p. 123 manual)
thanks
Carolina
_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-
Dr. Carolina Ziparo
Istituto dei Sistemi Complessi - sezione di
Thank you very much! I think I find them.
Jin Peng
Department of Physics, Tulane University
New Orleans, LA, 70118
-Original Message-
From: Peng, Jin [mailto:jpe...@tulane.edu]
Sent: 2010-2-18 [星期四] 18:31
To: rietveld_l@ill.fr
Subject: the error bars of lattice parameters using GSAS
tulane.edu]
Sent: Thursday, February 18, 2010 7:31 PM
To: rietveld_l@ill.fr
Subject: the error bars of lattice parameters using GSAS
Hi,
I am using the graphical interface of GSAS, EXPGUI, for the refinement, the
problem is I can not find the error bars for the lattice constant a, b, c. I
can find
0.000350.00014
- Kurt
From: Peng, Jin [mailto:jpe...@tulane.edu]
Sent: Thu 2/18/2010 5:31 PM
To: rietveld_l@ill.fr
Subject: the error bars of lattice parameters using GSAS
Hi,
I am using the graphical interface of GSAS, EXPGUI, for the refinement, the
Hi,
I am using the graphical interface of GSAS, EXPGUI, for the refinement, the
problem is I can not find the error bars for the lattice constant a, b, c. I
can find the error of band length and band angles under result - disagl. Where
can I find the error bars for a, b and c?
Thank you
Another book on powder diffraction and rietveld refinement partially based
on GSAS with real examples to follow up the text also describes variety of
quantitative analyses:
http://www2.chem.umd.edu/facility/xray/FPDSCM2.htm
Dr. Peter Y. Zavalij
Director, X-ray Crystallographic Center
Department
-10): p. 932-940.
3. Snyder, R.L. and D.L. Bish, Quantitative-Analysis. Reviews in
Mineralogy, 1989. 20: p. 101-144.
> [Original Message]
> From: Dr. STEPHEN SIN-YIN, CHUI
> To:
> Date: 12/15/2009 12:06:01 AM
> Subject: References on quantitative phase analysis usin
Dear rietvelders,
Apart from tutorials, are there any published examples that describe
quantitative phase analysis of solids using GSAS? I would like to read those
kind of articles for references. many thanks for your suggestions.
best regards
stephen
--
Dr. Stephen Sin-Yin Chui
Research
2009 4:47 PM
To: Irvin Telepeni; rietveld_l@ill.fr; Leopoldo Sescun
Subject: Re: fractional occupancy and composition within GSAS
The short answer here is read the code that does this, which I have not done
anytime recently.
What I recall is the unit cell composition is simply the s
07:02
To:
Subject: fractional occupancy and composition within GSAS
Hi,
I'd like to know how GSAS (EXPGUI) calculates the atomic composition
(through the RESULTS menu) of one phase with respect to the atomic
fractional occupancy? How can I get to the same composition values from
my
Hi,
I'd like to know how GSAS (EXPGUI) calculates the atomic composition
(through the RESULTS menu) of one phase with respect to the atomic
fractional occupancy? How can I get to the same composition values from
my fractional occupancies?
Cheers,
Irvin
This message has been ch
Hi,
I am refining some neutron data with GSAS. The sample contains an
organic ligand (1 phenyl ring coordinated to 4 carboxylate groups). I
used a cif file from x-ray single crystal but I' m thinking about to
introducing rigid body constraints for the 1 phenyl ring. It would help
me f
you can change the distance search ranges (specified by element type)
in EXPEDT. Look for the DISAGL menu.
On Oct 27, 2009, at 4:41 AM, chu...@hkusua.hku.hk wrote:
Dear all,
does anyone of you know how to find/specify the non-bonded
distances with esd
in the GSAS/EXGUI? I checked the
Dear all,
does anyone of you know how to find/specify the non-bonded distances with esd
in the GSAS/EXGUI? I checked the output file from DISAGL, but there
are only distances between "chemical bonds". can i specify a given
atom pair for distance calculation?
many thanks in adv
Hi All,
I have placed new versions of GSAS for Windows, MacOSX10.4 and Fedora5 (upward
compatible?) on the CCP14 web server. You can also find it at our local place
http://11bm.xor.aps.anl.gov/downloads/gsas. Changes are (I went back pretty far
to be sure all the new stuff is mentioned since
mathematical methods used in GSAS to
calculate the electron density from an X Ray profile? mainly the
detailed mathematical backgrounds about the routines FOBS, FOURIER
and FORSRH are very much required to me... Thanking you all,
Prasun Sharma Chowdhury
Senior Research Fellow
Variable Energy
Dear Rietveld users,
Can anyone please help me by giving some references about
the detailed mathematical methods used in GSAS to calculate the electron
density from an X Ray profile? mainly the detailed mathematical backgrounds
about the routines FOBS, FOURIER and FORSRH are
. Hence it has a typical
dendritic microstructure. The two phases in the material are Cr-rich
and the intermetallic Cr2X. The Cr phase has a bcc and the
intermetallic has a complex C14 (Strukturbericht designation) crystal
structures.
Now I am a GSAS user. In doing structure refinement of my sy
C14 (Strukturbericht designation) crystal structures.
Now I am a GSAS user. In doing structure refinement of my system using
Rietveld method, the problem that I am having, currently, is that I am not
able to fit the intensities of all the peaks present, particularly the
strongest relections from
Dear all,
I would like to ask where to find in GSAS rms (_refine_diff_density_rms) of
difference el. density?
I found min and max values of difference ELD, but I did not find rms...
Thank you,
Jan
Jan Rohlicek
rohli...@vscht.cz
Department of Solid State Chemistry
ICT Prague
Czech Republic
considering the CW profile function 2, can anyone tell me what is the physical
difference between the anisotropic strain broadeining(Ye) and the strain
ellipsoid parameters(gamma(i,j))? getting into the point.. my interest is to
know that, how and under what condition they appear physically in t
considering the CW profile function 2, can anyone tell me what is the physical
difference between the anisotropic strain broadeining(Ye) and the strain
ellipsoid parameters(gamma(i,j))? getting into the point.. my interest is to
know that, how and under what condition they appear physically in t
considering the CW profile function 2, can anyone tell me what is the physical
difference between the anisotropic strain broadeining(Ye) and the strain
ellipsoid parameters(gamma(i,j))? getting into the point.. my interest is to
know that, how and under what condition they appear physically in t
considering the CW profile function 2, can anyone tell me what is the physical
difference between the anisotropic strain broadeining(Ye) and the strain
ellipsoid parameters(gamma(i,j))? getting into the point.. my interest is to
know that, how and under what condition they appear physically in t
considering the CW profile function 2, can anyone tell me what is the physical
difference between the anisotropic strain broadeining(Ye) and the strain
ellipsoid parameters(gamma(i,j))? getting into the point.. my interest is to
know that, how and under what condition they appear physically in t
Dear GSAS users,
I have recently changed operating system from Windows XP to Windows
Vista and have hit a slight annoyance. I used to be able to drag and
drop files into the GSAS command window, which would write the full path
of the file, useful for data files and instrument parameter files
Email: matthew.row...@csiro.au
From: Brian H. Toby [mailto:brian.t...@anl.gov]
Sent: Tuesday, 17 March 2009 00:31
To: vondre...@anl.gov
Subject: Re: GSAS data formats
I don't think this went to the mailing list
On Mar 16, 2009, at 7:44 AM, Robert Von Dr
e basis i.e. the average over the number
of counters used to collect that point. GSAS calculates the esd (&
weight) using the number of detectors.
BTW - the GSAS Manual indicated that records need be 82 characters
long. This is no longer true. Records can be shorter.
Best,
Bob Von Dre
Dear Arie,
Going from GSAS to Fullprof, you have to multiply U, V and W with
2.35^2/1. I don't know about X and Y, because I never used the TCH-pV
function in Fullprof.
Best regards,
Magnus
> -Opprinnelig melding-
> Fra: Van der Lee [mailto:avder...@univ-montp2.fr]
> S
wrote:
Hi all
I'm going over the GSAS data format (by reading the manual), trying
to figure out how it works, and I've come up with a couple of
questions:
1) In a STD data set, the manual says that NCTR is the number of
counters and YO is the n number of counts per counter.
Hi all
I'm going over the GSAS data format (by reading the manual), trying to figure
out how it works, and I've come up with a couple of questions:
1) In a STD data set, the manual says that NCTR is the number of counters and
YO is the n number of counts per counter.
So, for a s
Dear all,
Is there anyone who knows how to convert the U-V-W-X-Y profile
parameters from GSAS to FULLPROF and vice versa. I have found bits and
pieces here and there (centidegrees/degrees - (8ln2)^1/2), but have no
clear overview how to do this exactly.
thanks in advance, Arie
Fabio,
Perhaps you could try using two planar constraints instead of one, one for each
of two fragments of the 13 atoms to be planar, and include several atoms in
common in the fragments.
Silvina.
Dear Rietvelders,
I´ve been trying to introduce some planar
restraints in GSAS to refine some pharmaceuticals
X-ray powder diffraction patterns.
Two planar restraints must contain 13 atoms each one.
I went through the GSAS manual and checked that
the maximum number of atoms allowed is 12
Dear all,
Can anyone tell me how can I get the electron density contour plot for
a specific sample by performing the XRD full profile refinement using GSAS?
With regards,
Prasun
you also might circumvent the problem by substituting the angle with
a distance restraint (Si-Si for Si-O-Si, etc).
best
miguel
On 25 Nov 2008 at 9:39, Brian H. Toby wrote:
>
> When setting up a bond angle soft constraint in GSAS, one needs to
> input the atomic sequence number
When setting up a bond angle soft constraint in GSAS, one needs to
input the atomic sequence numbers for the three atoms. However, if
two of the three atoms are the same and have the equivalent
positions (e.g., Si-O-Si), the two atoms have the same sequence
number from the atomic list
Hi,
When setting up a bond angle soft constraint in GSAS, one needs to input the
atomic sequence numbers for the three atoms. However, if two of the three atoms
are the same and have the equivalent positions (e.g., Si-O-Si), the two atoms
have the same sequence number from the atomic list
I have used GSAS with unit cells as large as 25 A on a side. I do not
believe there is any limitation in cell dimensions. I would guess
that this is a "user error" (the most common reason for an error from
POWPREF is an error from the previous cycle of GENLES). If you really
be
Dear all,
I am trying to use GSAS to do Rietveld refinement of the pulsed spallation
neutron diffraction data. I just found that an error should occur in powpref
when I tried to use unit cells of the size approximately 16.5 Angstrom or
larger. Unfortunately, the unit cell I need to use
Dear Mr. Werner,
this sounds for me like that there would be a problem in GSAS. If you
look to the formulas at page 155 of the GSAS manual, in all
trigonal/rhombohedral Laue groups there is no separate S004 for
rhombohedral settings (in fact S400 = S004). But for the hexagonal
settings (not
Dear Mr Leineweber
> actually I am wondering about your parameters. May it be that S310 is
> instead S301??
> If the former is the case, you use the hexagonal setting,
> which I would also expect if you use also the hexagonal setting for the
> crystal structure.
Thanks for your comment. I just
Dear Mr. Werner,
actually I am wondering about your parameters. May it be that S310 is
instead S301??
I cannot check it at them moment, because I haven't GSAS installed
currently. If the former is the case, you use the hexagonal setting,
which I would also expect if you use also the hexa
Phone: +7 3912 495663
Fax: +7 3912 238658
www.icct.ru/eng/content/persons/Sol_LA
***
--- On Sun, 10/26/08, Franz Werner <[EMAIL PROTECTED]> wrote:
> From: Franz Werner <[EMAIL PROTECTED]>
> Subject: GSAS: Microstrain paramete
Hello All
Can anyone tell me how the indices of the S(hkl) parameters are treated in GSAS
in the case of a rhombohedral SG in hexagonal setting? Do the hkl refer to the
rhombohedral or hexagonal axes? I'm currently refining in SG R -3 (no. 148) in
hexagonal setting. Furthermore I'
Matteo,
I would go in and check the listing to see what restraints that GSAS
'thinks' it has for the angles. If the distance between atoms are more
than 2 angstroms or so, sometimes GSAS does not 'see' them and therefore
they don't end up being restrained in the refin
Dear Rietvelders,
does anyone please let me know if there are some
mistakes one can do when trying to use both bond
lengths and angles restraints in GSAS? It is
probably something trivial. I can't find why,
when I try to refine a structure (monoclinic or
triclinic) with bond a
Dear Blaise,
Freedom is free, and using the command line version of GSAS works as good as
the new Graphical Users Interface versions. However Id strongly suggest you
to try EXPGUI instead of PC-GSAS.
Not only youll have all the capabilities that GSAS itself has (links to all
routines
AL SCIENCEVolume: 63Pages: 926-932Part: Part 6
Hope this helps,
Dr Nik Reeves
XRD Lab Manager,
Department of Engineering Materials,
University of Sheffield
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
Sent: 19 August 2008 09:30
To: Rietveld Method
Subject:
Can anyone tell me upto what value of chi^2 an XRD whole profile fit will be
called as a good fit in GSAS?? I am getting a chi^2 value around 2.1 to 2.3,
are those good fits?
thanking in advance,
Prasun
Hi all,
The GSAS manual is great, and so is GSAS - but in the case of IPOLA and IPOL, I
have to admit that the GSAS manual is ambiguous, so I had to do the following
recently when I had to set up a new diffractometer:
Do a Google search on the word IPOLA, and the first entry will be a
On Aug 7, 2008, at 12:02 PM, [EMAIL PROTECTED] wrote:
So, for the case of a brag brenteno diffractometer without
any monochromator, will the value for POLA should be fixed to zero??
There are two GSAS polarization models (read the manual!), but my
recollection is that for IPOLA=0
Dear all,
So, for the case of a brag brenteno diffractometer without any
monochromator, will the value for POLA should be fixed to zero??
Another problem is that, negative value is coming in trns when i am
refining it. is it physically acceptable?
-augsburg.de/exp5
- Original Message -
From: "Robert Von Dreele" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>; <[EMAIL PROTECTED]>
Sent: Thursday, August 07, 2008 6:08 PM
Subject: Re: confusion about some GSAS parameters
> Hi,
> The other note on this is not quite
ROTECTED]>
To: "Rietveld Method"
Sent: Thursday, August 07, 2008 12:59 PM
Subject: confusion about some GSAS parameters
> Dear all,
> I am very new with GSAS and some confusions arrised to me during
> refinement. I will be very much grateful if anyone helps me by giv
Dear all,
I am very new with GSAS and some confusions arrised to me during
refinement. I will be very much grateful if anyone helps me by giving the
explanations of the following facts..
1. what the parameter POLA stands for(is it polarization
factor??)? is it
Dear all,
I am currently working on a refinement of a zeolite framework with some
ammonium content, using GSAS. Does anyone have an example of how to set the
molecular constraints on a tetrahedral NH4 molecule, as part of a refinement of
the crystal structure? I would really
Hi All,
I am trying to use the Debye functions in GSAS to look at the
amorphous phase
in a partially crystallized polymer. I've read the GSAS manual, and
see what
the functions are, but cannot figure out how to edit the parameters.
The manual says that the EDTDIFUS subroutine is use
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 in
ally, your profile fit is far from beeing acceptable. As
Professor LeBail was able to do it better without structure in Fullprof,
you should look for a better peak profile model in GSAS.
Reinhard Kleeberg
[EMAIL PROTECTED] schrieb:
Hi, All:
This morning i tried further refinement work and eventually
physik.uni-augsburg.de/exp5
- Original Message -
From: Matthias Gottschalk
To: [EMAIL PROTECTED]
Sent: Tuesday, June 10, 2008 7:39 PM
Subject: Re: [sdpd] calibration problems with Silicon+gsas
Ok, just as I thought.
It is the wrong atom position. 0 0 0 has in the default
origin setti
Works for me. Just fill out a BANK line with FXY or FXYE as described in
the manual :-)
Cheers,
Jon
[EMAIL PROTECTED] wrote:
Isn't GSAS able to handle XY data??
Cheers
Matthew
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph:
Isn't GSAS able to handle XY data??
Cheers
Matthew
Matthew Rowles
CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169
Ph: +61 3 9545 8892
Fax: +61 3 9562 8919 (site)
Email: [EMAIL PROTECTED]
)405-1861
Lab: (301)405-1861
Fax: (301)314-9121
E-mail: [EMAIL PROTECTED]
http://www.chem.umd.edu/facility/xray/
-Original Message-
From: Victor Wessels [mailto:[EMAIL PROTECTED]
Sent: Wednesday, February 13, 2008 12:41 AM
To: rietveld_l@ill.fr
Subject: GSAS total beginner questions
Hello,
I am a grad student and am just getting started using GSAS to refine
structures. I have gone through the tutorials so I have a good sense for
the software.
Now I am attempting to load my own data and am running into some problems.
I noticed a lot of the potential fixes I found from
Dear Rietvelders
I am doing rietveld on some Zinc Ferrite samples. But when the U V W
parameters are refined the program crashes saying negative Guassian . Please
give your advice in this regard. Also which factors contribute to decrease
in intensity in the refined pattern.
Hysen Thomas
Lecturer
De
Dear Mr Werner,
adding to the remarks by Bob: basically the squared line widths (Gamma^2
in the GSAS manual) must not become negative for any hkl combination. For
h00, 0k0, 00l, negative S400, S040, S004 always will lead to negative
squared widths. If S400, S040 and S004 are all positive, the
Hi,
Some of the Shkl values for the Stephens' anisotropic broadening can be
negative. However, negative S400, S040 & S004 terms have no physical meaning;
best is to probably set them to zero & not refine them further. GSAS has a
plotting routine (coupled to gnuplot) that
Dear All
My questions concerns Stephen's anisotropic microstrain parameters in GSAS'
profile function no. 4. Are negative values of these parameters (Shkl))
acceptable, i.e. do they have any physical/chemical meaning? In case negative
values are not "allowed", how should o
PM
To: rietveld_l@ill.fr
Subject: GSAS-ccp14-seqGSAS
Dear All,
I am having trouble finding the latest version of GSAS. UK version of ccp14
is not working and Canadian version does not seem to have the latest version
of GSAS. I will greatly appreciate it if somebody could direct me to the
links f
er up and working again ASAP.
Apologies meanwhile,
Jeremy Karl Cockcroft
(Chair for CCP14 Project)
On 07/01/2008, Mehmet Cetinkol <[EMAIL PROTECTED]> wrote:
> Dear All,
>
> I am having trouble finding the latest version of GSAS. UK version of ccp14
> is not working and Canadian v
PROTECTED]
Sent: Monday, January 07, 2008 2:04 PM
To: rietveld_l@ill.fr
Subject: GSAS-ccp14-seqGSAS
Dear All,
I am having trouble finding the latest version of GSAS. UK version of ccp14
is not working and Canadian version does not seem to have the latest version
of GSAS. I will greatly
Dear All,
I am having trouble finding the latest version of GSAS. UK version of ccp14 is
not working and Canadian version does not seem to have the latest version of
GSAS. I will greatly appreciate it if somebody could direct me to the links
for the latest version of GSAS. Also, I would
Choice of space group origin will affect the computation of
intensities but not which reflections are included in the pattern,
so that is not the problem. The fact that the 222 reflection shows
up in reflist makes it seem likely to me that you do not have the
space group input correctly.
Choice of space group origin will affect the computation of
intensities but not which reflections are included in the pattern, so
that is not the problem. The fact that the 222 reflection shows up in
reflist makes it seem likely to me that you do not have the space
group input correctly.
H
eflection shows up in
reflist makes it seem likely to me that you do not have the space
group input correctly.
A common error in GSAS (since it derives extinctions from the
symmetry terms) is not to include spacing between the symmetry terms
in the H-M name. You want F d -3 m (F d 3 m work
6 2 2 24 0.6134627 141.85730.1502 166. 5.15
12.887 0 0.000 NOT ALLOWED, but calculated
I'm not a GSAS specialist but it looks like you have a spacegroup
problem. If you have correctly chosen Fd-3m(227) then you still
have to correctly choose the origin of t
hat file has the same information
given by reflist. The GSAS manual says that the name should
be expfilename.Pnn, but the file by that name doesn't at all match
the file format given in the manual.
I would appreciate any suggestions on where I'm going wrong.
Thanks,
David L
/departments/crystal/rietveld/rigid_bodies.pdf
http://www.ccp14.ac.uk/ccp/web-mirrors/ian-swainson/
fireside_fuide_to_rigid_bodies.pdf
Brian
On Dec 11, 2007, at 3:19 PM, Ramadas Sunil Pophale wrote:
Dear friends,
I am new to the community and had a question for GSAS users.
I have a powder
Dear friends,
I am new to the community and had a question for GSAS users.
I have a powder diffraction data for a zeolite + template (organic
molecule) system. I would like to know the best way to represent the
molecule for refinement purposes. I currently include it as part of a
phase along
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