[sdpd] ESPOIR for electrons

[Armel Le Bail <alb...@cristal.org>]

Hi,

I was asked for the possibility to cope with electron
diffraction data by using ESPOIR.

An ESPOIR version able to use the Jiang Jian-sheng
parametrized atomic scattering factors for electrons is
available at the usual place :
http://www.cristal.org/ftp/espoir.zip
(Ref. for the scattering factors :
Acta Physica Sinica 33, 1984, 845?-849?)

See the electron.zip file inside of the package with
an example datafile (al2o3-e.dat and al2o3-e.hkl - in
fact the hkl are from X-rays... but it works) and some
explanations in the electron.txt file reproduced below.

Best,

Armel

==========================================
For electron diffraction :

Use KXR = 6
(KXR is the code just after the wavelength)

and replace the atom name line :

Al+3O-2

by two lines per atom type  -
first line the name,
second line the parametrized scattering factors for electrons calculated by 
Jiang Jian-sheng
as the a1, b1, a2, b2, a3, b3, a4, b4, c nine values :

Al
0.56914 1.10085 1.06080 6.73577 2.67657 29.0652 1.50965 90.5010 0.07005
O
0.24115 0.80966 0.66042 3.71987 0.79431 11.1230 0.25232 30.3521 0.03513


------------------------ Yahoo! Groups Sponsor ---------------------~-->
Buy Ink Cartridges or Refill Kits for your HP, Epson, Canon or Lexmark
Printer at MyInks.com. Free s/h on orders $50 or more to the US & Canada.
http://www.c1tracking.com/l.asp?cid=5511
http://us.click.yahoo.com/mOAaAA/3exGAA/qnsNAA/UIYolB/TM
---------------------------------------------------------------------~->

 

Your use of Yahoo! Groups is subject to http://docs.yahoo.com/info/terms/