Dear All
We are sorting out Alex's problems off-list but as he is raising many
useful points, I'll post a summary of our fixes later.
Jon has raised an important point that I thought it worth
highlighting- incommensurate structures are not always just P-1.
Magnetic structures are Bloch wa
help menu
On 23 Jul 2009, at 12:27, Alexander Barcza wrote:
Dear Ross,
Thanks for your reply. Sorry for being so exclusive in my initail
mail, of course I should have included everyone! The title of PhD
student also applies to me.
I've seen a talk about SARAh by Andrew Wills
Hi Anna
Below is an example of the relevant top part of a pcr for that we used
for isotopic Gd.
best
Andrew
COMM Gd Stanate 2.4A D20 Win Version
! Current global Chi2 (Bragg contrib.) = 117.3
! Files => DAT-file: 266625_1, PCR-file: 266625_1
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo
Dear All
I am pleased to announce a new release of the Bond Valence
Calculations and Listing program VaList. (Available from
www.ccp14.ac.uk)
VaList is a tool for analyzing the local ionic bonding in crystal
structures. Running under Windows it performs Bond Valence
calculations using t
tion of example phases for a FullProf pcr
7) automatic editing of pcr file to facilitate exploration of trial
structures with FullProf
8) output of FullProf Studio fst file from both GSAS exp file and
FullProf pcr file
9) Nice and simple Windows menu system
Any other questions, please email!
Dear Ling Fei
The use of Shubnikov symmetry is very limited because a lot of magnetic structures (even commensurate ones) are possible that cannot be well described by it. Better descriptions of symmetry-allowed structures are given by using 'representational analysis' (or for the serious few- cor
On 9 Nov 2004, at 12:04, Jim Cline wrote:
Angus,
At 11:03 AM 11/9/2004 +, you wrote:
Hi,
Does anybody on the list know of a supplier of NIST SRM660a in the UK?
Is there some problem with buying it directly from NIST?
Jim
Thanks,
Angus.
A.Calder
X-Ray Analy
Dear Pam,
High and low spin state options are not in the standard tables. I suggest that you contact David Brown at McMaster to see what has been done. He was very involved in the development of the Bond Valence technique. His details are at :
http://www.physics.mcmaster.ca/cgi-bin/display.pl?pag
Hi Larry,
The most important thing to include is the use of a propagation vector or better still, several. This means that a general magnetic structure can be built up by adding contributions from different fourier components that are defined within the nuclear cell. The matrix relating nuclear an
ssage -
From: Andrew Wills
To: rietveld_l
Sent: Monday, July 19, 2004 11:25 AM
Subject: Re: Generator for Scintag
Dear Qisheng,
I just wanted to remind people interested in magnetic rietveld studies of the programs that perform magnetic symmetry analysis, such as SARAh (ftp.ill.fr/pub/dif/sarah
Dear Qisheng,
I just wanted to remind people interested in magnetic rietveld studies of the programs that perform magnetic symmetry analysis, such as SARAh (ftp.ill.fr/pub/dif/sarah) and BasiReps (included in the FullProf Suite). These programs work out different 'symmetry-allowed' magnetic struc
Jon wrote,
>On a related question - is there a really good reason for putting
>quadratic products into the least squares matrix rather than the real
>space unit cell parameters? I haven't picked up yet on why the >derivatives
>cannot be converted from w.r.t A* etc to w.r.t a etc. Is it just a ti
Hi all,
Just to continue the old thread of transposing cells- the conversion of atom
positions and symmetry elements is well explained in the section of the
International Tables by Arnold. Given the P and Q augmented matrices, is there
a simple matrix equation for converting the lattice parameter
Hi Roger,
I don't think that there will be problems with the EXP file, but there could
be with the data file as the end of line statements may not be there in the
UNIX version and all the data may be on one line. If this is the case you will
simply need to convert it to an 80 column per line for
Dear All,
I think that standardisation is an important topic at the moment- the dawn of
a database of diffraction patterns. If you take a look through the different
formats that GSAS and FULLPROF can accept (I name those only for convenience)
it is a bit of a jungle- I include of course both 2-ax
Dear Caroline,
forgive me I am on a computer without GSAS, but if memory serves:
In GSAS when you want to simulate a diffraction pattern you go to the insert
histogram menu (when you begin EXPEDT type: y p h ) and enter 'j'. This
inserts a dummy histogram, i.e. one that does not exist. GSAS stil
OK, so iff the structure can be properly described by both datasets, the
main problem that we have is what to do with the esd's and chi**2. It seems
that the best thing is for the refinement software to give individual values
for each refinement and then an overall value (perhaps rescaled). At
Oops, forgive the typos! I haven't found a coffee yet :-)
Andrew
Get your own FREE, personal Netscape WebMail account today at
http://webmail.netscape.com.
to become less exotic.
-Andrew
--
Andrew Wills
Centre D'Études Nucléaires de Grenoble
"Alan Hewat, ILL Grenoble" <[EMAIL PROTECTED]> wrote:
>If we have an atom that is seen by one
>radiation and not by the other there will be a degradation in the quality of
&
ombine the information that
each dataset holds.
-Andrew
-------
Andrew Wills (Dr)
Centre D'Études Nucléaires de Grenoble
p.s./
Tao, the easiest way to add a list of atoms to a GSAS phase is by manual
editing of the .exp file. I have a little program (DOS) that does this if you
Hi Tammy,
In answer to your first question, when you start EXPEDT enter 'Y L L P'. This
takes you to the listing control menu. Enter 'C' to print the correlation
matrix. The output from a GENLES cycle is to the .LST file. All I know about
the .CMT file is that it is a binary file created by GSAS
Hi Tammy,
There is a brief mention of simultaneous X-ray neutron refinements in Young's
Book "The Rietveld Method". GSAS and a few other packages can do this (can
FullProf?). There are 2 main problems on a simplistic level. Firstly, X-rays
see the electron density and neutrons the nucleus. This
ut not for WinNT. As
Tom said, if you run in a DOS window everything works fine...
-Andrew
--------
Andrew Wills (Dr.)
Centre D'Études Nucléaires de Grenoble
DRFMC/SPSMS/MDN
17 Rue des Martyrs
38054 Grenoble
Alan,
thanks for hosting the program. I apologise for it only being for Windows users! :-))
Luckily the program is so easy to use that your Windows session will only last
minutes :-) (I can still say that as no-one has yet emailed me with a problem...)
If anyone does have problems ftping l
Dear All,
This is an announcement of a new Windows based bond valence calculation
program: VaList.
Using the technique of bond valence analysis the user can, in a few mouse
clicks, analyse co-ordination geometries and oxidation states. Input files
containing bond lengths are accepted from a num
Armel,
Not bad for a few hours work! I hope that everyone gives some feedback because
this is a great opportunity to decide what we as users want in a database.
Perhaps we should also return to one of the old chestnuts (quaint English
expression that means 'classic argument') from the powder di
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