[Ifeffit] X-ray natural circular dichroism by FEFF?

Joshua Kas joshua.j.kas at gmail.com
Wed Sep 11 12:59:37 CDT 2013


Hi Matthew,
Sorry it took a while to answer your questions. No one has used the
XNCD features of FEFF for quite some time, and the example files that
were lying around did not run correctly. However, I have now
reproduced the output from one for the LiIO3 example. Please see the
input below. The main things that are essential are:
1. The setting
    MULTIPOLE 2
    which turns on quadrupole effects.
2. The XNCD card.
3. The ELLIPTICITY card to tell the program the direction of x-ray
propagation, i.e.,
    ELLIPTICITY elipticity kx ky kz
    for example, circular polarization in the z direction is specified by
    ELLIPTICITY 1 0 0 1
    If you don't specify the ELLIPTICITY, and the XNCD card is
specified, the program will
    assume circularly polarized light traveling in the z direction.

I am also attaching the results that I get from FEFF9. The xncd signal
is in column 6.

Cheers,
Josh Kas

* Example feff input file for XNCD of LiIO3
 * This feff.inp file generated by ATOMS, version 2.46c
 * ATOMS written by Bruce Ravel and copyright of The Univ. of Washington, 1994

 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
 *       total mu =      112.7 cm^-1, delta mu =       92.0 cm^-1
 *       specific gravity =  4.488, cluster contains  547 atoms.
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
 *       mcmaster corrections:  0.00014 ang^2 and  0.403E-07 ang^4
 *       self-abs. corrections: amplitude factor =  4.652
 *                              0.00011 ang^2 and  0.252E-07 ang^4
 *       i0 corrections:        0.00006 ang^2 and  0.269E-07 ang^4
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
 *       sum of corrections:    0.00031 ang^2 and  0.923E-07 ang^4
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *

 TITLE   LiIO3

 HOLE 4   1.0     I  L3 edge, second number is S0^2
 SCF   4.0

 *         pot    ph    fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1


 XANES  5.5  0.05  0.5
* absorption with averaging over left and right circular polarizations
*POLARIZATION  1  0  0
MULTIPOLE 2
ELLIPTICITY  1  0  0  1

* XNCD calculations; comment out for above average absorption
 XNCD

 EXCHANGE  0  1  0.0  2
 RPATH 0.1

* 41-atom cluster
 FMS    4.9

 POTENTIALS
 *   ipot   z  label   l_scmt  l_fms
       0   53   I       3      3   0.01
       1    8   O       2      2   3.00
       2    3   Li      2      2   1.00
       3   53   I       3      3   0.99

 ATOMS
   0.00000     0.00000     0.00000    0   I                0.00000
  -0.40916    -1.44312    -0.88847    1   O                1.74338
  -1.13161     1.09916    -0.88847    1   O                1.81055
   1.54125     0.34316    -0.88847    1   O                1.81179
   0.04130     2.19081     1.85203    1   O                2.86903
  -2.03253    -0.99669     1.85203    1   O                2.92482
   1.99171    -1.19491     1.85203    1   O                2.97064
  -1.58207    -2.53476     0.41875    2   Li               3.01717
  -1.58207     2.63724     0.41875    2   Li               3.10376
   3.16461    -0.10326     0.41875    2   Li               3.19387
   0.04130    -2.98119     1.85203    1   O                3.50988
   2.71415     1.43481     1.85203    1   O                3.58543
  -2.75498     1.54559     1.85203    1   O                3.66180
  -1.58207    -2.53476    -2.32175    2   Li               3.78398
  -1.58207     2.63724    -2.32175    2   Li               3.85337
  -0.40916     3.72888    -0.88847    1   O                3.85504
   3.16461    -0.10326    -2.32175    2   Li               3.92632
  -3.20544    -2.08834    -0.88847    1   O                3.92751
   1.58207     2.53425    -2.74050    3   I                4.05410
   1.58207     2.53425     2.74050    3   I                4.05410
   3.61508    -1.64134    -0.88847    1   O                4.06843
   1.58207    -2.63775     2.74050    3   I                4.11959
   1.58207    -2.63775    -2.74050    3   I                4.11959
  -3.16461     0.10275     2.74050    3   I                4.18756
  -3.16461     0.10275    -2.74050    3   I                4.18756
   0.04130     2.19081    -3.62897    1   O                4.23919
  -2.03253    -0.99669    -3.62897    1   O                4.27715
   1.99171    -1.19491    -3.62897    1   O                4.30861
  -1.13161    -4.07284    -0.88847    1   O                4.31948
  -1.58207    -2.53476     3.15925    2   Li               4.34843
  -1.58207     2.63724     3.15925    2   Li               4.40895
   3.16461    -0.10326     3.15925    2   Li               4.47284
  -3.20544     3.08366    -0.88847    1   O                4.53577
   4.33752     0.98838    -0.88847    1   O                4.53656
   0.04130    -2.98119    -3.62897    1   O                4.69666
   2.71415     1.43481    -3.62897    1   O                4.75339
  -2.75498     1.54559    -3.62897    1   O                4.81125
   1.99171     3.97709     1.85203    1   O                4.81811
  -0.40916    -1.44312     4.59253    1   O                4.83129
  -1.13161     1.09916     4.59253    1   O                4.85593
   1.54125     0.34316     4.59253    1   O                4.85639
  -2.75498    -3.62641     1.85203    1   O                4.91638
   2.71415    -3.73719     1.85203    1   O                4.97627
  -2.03253     4.17531     1.85203    1   O                4.99944
  -4.70539    -0.24069     1.85203    1   O                5.06247
   3.61508     3.53066    -0.88847    1   O                5.13066
   1.54125    -4.82884    -0.88847    1   O                5.14611
   4.78798    -0.54969     1.85203    1   O                5.16304
   0.00000    -5.17200     0.00000    3   I                5.17200
   0.00000     5.17200     0.00000    3   I                5.17200
  -4.74669    -2.43150     0.00000    3   I                5.33322
   4.74669     2.43150     0.00000    3   I                5.33322
  -5.15585     1.29738    -0.88847    1   O                5.39030
   0.00000     0.00000     5.48100    3   I                5.48100
   0.00000     0.00000    -5.48100    3   I                5.48100
   4.74669    -2.74050     0.00000    3   I                5.48100
  -4.74669     2.74050     0.00000    3   I                5.48100
   1.99171     3.97709    -3.62897    1   O                5.74052
   1.54125     5.51516    -0.88847    1   O                5.79499
  -2.75498    -3.62641    -3.62897    1   O                5.82324
   2.71415    -3.73719    -3.62897    1   O                5.87390
  -1.58207    -2.53476    -5.06225    2   Li               5.87830
  -2.03253     4.17531    -3.62897    1   O                5.89354
  -1.58207     2.63724    -5.06225    2   Li               5.92320
  -0.40916     3.72888     4.59253    1   O                5.92987
  -4.70539    -0.24069    -3.62897    1   O                5.94710
   3.16461    -0.10326    -5.06225    2   Li               5.97092
  -3.20544    -2.08834     4.59253    1   O                5.97723
   3.16461     5.06874     0.41875    2   Li               5.99018
END

On Tue, Sep 10, 2013 at 10:00 AM,
<ifeffit-request at millenia.cars.aps.anl.gov> wrote:
> Send Ifeffit mailing list submissions to
>         ifeffit at millenia.cars.aps.anl.gov
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body 'help' to
>         ifeffit-request at millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
>         ifeffit-owner at millenia.cars.aps.anl.gov
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> Today's Topics:
>
>    1. X-ray natural circular dichroism by FEFF? (Matthew Marcus)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 10 Sep 2013 09:28:44 -0700
> From: Matthew Marcus <mamarcus at lbl.gov>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] X-ray natural circular dichroism by FEFF?
> Message-ID: <522F48BC.8090402 at lbl.gov>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Can FEFF calculate X-ray natural circular dichroism, which is the XCD that comes from structural chirality and not
> magnetism?  I suppose I could simply try it, putting in coordinates for some simple molecule, but I'd like to know
> if any results would be meaningful.
>         mam
>
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 127, Issue 9
> ***************************************
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xmu.dat
Type: application/octet-stream
Size: 8059 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130911/9fb15960/attachment.obj>


More information about the Ifeffit mailing list