Job opportunity in X-ray and neutron diffraction: Necsa

2007-11-12 Thread Andrew Venter
Dear Rietvelders, Necsa (South African Nuclear Energy Corporation) is
seeking candidates for the following two positions in the field of
neutron and X-ray diffraction.  We are looking for experienced
scientists with practical hands-on experience and a record of
diffraction based research.
 
 
 
POSTIONS IN X-RAY AND NEUTRON DIFFRACTION 
 
The Diffraction Group from the Research and Development Division of
Necsa provide X-ray and neutron diffraction (at the SAFARI-1 Research
Reactor) facilities for user access.  All laboratories are currently
being upgraded and expanded, to meet the needs of the South African
scientific and engineering research fraternities.  A key element is the
expansion of the scientific expertise base through the attraction of
skilled individuals to become technical experts in support of the user
communities.
 
We are looking for suitable candidates to fill the following two
positions:
 
 
1. POSITION:  SCIENTIST/ENGINEER (Residual stress / texture)
The candidate will be responsible to lead visiting scientists with their
material science related research topics in residual strain/stress and
texture analyses using X-ray and neutron diffraction.  Duties involve
both technical and scientific tasks associated with the development of
the new neutron diffraction instrument, operation and use of both
instruments, collaboration/participation with scientific user programs,
as well as theoretical modeling/validation of results.
 
Job Description:
* Technically responsible for the X-ray strain scanner (Bruker
D8 Discover with GADDS) with co-responsibility on the development and
running of the new 2nd generation neutron strain scanner.
* Leading and collaborating with visiting scientists/students in
their user programs at the facilities.
* Development of new experimental equipment, capabilities and
ancillaries to fulfill user requirements.
* Establishment of theoretical models based on finite-element
methods to validate/predict results.
 
Person Profile:
The successful applicant should comply with the following education,
experience and skills requirements:
* At least MS or PhD in Physics or Mechanical Engineering.
* Practical skills and keen interest in instrumentation/facility
development.
* 3 -5 years hands-on experience with strain / texture
investigations with diffraction techniques.
* Proven experience in conducting independent research.
* Ability to function in a multi-disciplinary environment and
teach understudies.
* Medically fit for registration as a radiation worker.
 
 
2. POSITION:  SCIENTIST (X-ray and neutron powder diffraction)
The candidate will be responsible to lead visiting scientists with
investigations of chemical and magnetic related research topics using
X-ray and neutron diffraction.  Duties involve both technical and
scientific tasks associated with the development of the new neutron
diffraction instrument, operation and use of both instruments,
collaboration/participation with scientific user programs, as well as
theoretical assessment with Rietveld methods.
 
Job Description:
* Technically responsible for the running of the X-ray powder
diffraction instrument with co-responsibility on the development and
running of the new neutron powder diffraction instrument.
* Leading and collaborating with visiting scientists/students in
their user programs at the facilities.
* Development and application of ancillaries such as 3.5K
cryostat and 1500K furnace on the neutron instrument to fulfill user
requirements.
* Establishment of theoretical models based on finite-element
methods to validate/predict results.
 
Person Profile:
The successful applicant should comply with the following education,
experience and skills requirements:
* At least MS or PhD in Physics/Chemistry/Geology.
* Practical skills and keen interest in instrumentation/facility
development.
* 3 -5 years hands-on experience with Rietveld techniques and
powder diffraction.
* Proven experience in conducting independent research.
* Ability to function in a multi-disciplinary environment and
teach understudies.
* Medically fit for registration as a radiation worker.
 
 
Location:
Necsa Limited, Pretoria, South Africa.
 
More information and detailed resumes to be sent to:
Andrew Venter: Tel: +27 12 305-5038; e-mail: [EMAIL PROTECTED]
 

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new GSAS

2007-11-12 Thread Von Dreele, Robert B.
Hi All,
I have placed new Windows, MacOSX (for Intel)  Fedora 5 versions of
GSAS on the ccp14 web site. changes are:
 
Nov. 12, 2007
1. Oops, forgot some arrays - GSAS now WILL do up to 200,000 profile
points in a single powder pattern.
2. A new weight modification for powder data is available. In histogram
editing (same as where histograms are inserted) the F option is used
to set the weight factors for the powder histograms. The first value
(weight factor - FACTR) is a constant multiplier (default = 1.0) for
all the powder profile weights. The second value (weight balance -
WTM) changes the relative weighting between the low and high ends of the
pattern (default WTM = 0.0). If WTM  0.0 then 
 
 w' = w*FACTR*exp(-WTM*T)(this will down weight the high T part
of the pattern)
 
If WTM  0.0 then
 
w' = w*FACTR*[1-exp(-WTM*T)](this will down weight the low T
part of the pattern)
 
where w is the weight obtained typically from 1/esd**2, T is either
2-theta in centidegrees or neutron TOF in microsec. The weight
modification is applied when POWPREF is run. Non-zero values of WTM can
be used to force a refinement to fit one end or the other of a pattern
(at the expense of the other end) to facilitate jumping out of local
false minima. Very small values of WTM are quite effective; in an
initial trial with x-ray powder data, I set WTM=+/-0.001 and then back
to WTM=0 for a sequence of protein refinements.
3. After considerable thought and a read of the paper A Study of
Cross-Validation and Bootstrap for Accuracy Estimation and Model
Selection by R. Kohavi, Intl. Joint Conf. on Artificial Intelligence
(1995), I have reinstalled the facility for producing an Rpfree for
powder data. It was originally introduced on Apr. 15, 2004 (it was
removed July 25, 2005). The note given at the time of introduction was:
 
2. There is now an option in histogram editing to set aside a certain
fraction of the profile points in a powder pattern to calculate an Rfree
and Rwfree. This replaces the old 'S' option (which didn't work anyway).
The Rfree  Rwfree values appear in the .LST file (not on screen) and in
the EXP file. In my initial tests these seem to follow the Rp  Rwp
values closely through the entire course of a refinement but maybe you
all will see wilder behavior in your refinements. Note that you set two
things for this - one is the percentage of points to set aside (1-10%)
and a random number seed. The seed ensures that the selection of points
remains the same for all runs of POWPREF; this will change if seed is
changed or if profile limits  excluded regions are changed. If you want
to use this it should be set very early in the analysis; setting it for
just the final refinement cycles somewhat defeats its purpose.
 
The maximum fraction that can be now set aside is 50%; powder data is
usually very overdetermined in comparing number of profile points to
number of parameters so this is not unreasonable. I have further
modified HSTDMP and POWPLOT so that the Rpfree points are easily seen
(plots as blue crosses while those used in the refinement are red). It
should be noted that this holdout method is not strictly speaking a
cross-validation according to Kohavi (but then again neither is the
Rfree commonly evaluated for protein structure refinements). 

I hope you find these useful. Please let me know if you use these  what
your experience with them is. As usual pleasle let me know about bugs 
features.
Best,
Bob Von Dreele