Thanks. So XNCD is an effect of the quadrupole terms?
mam
On 9/11/2013 10:59 AM, Joshua Kas wrote:
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-requ...@millenia.cars.aps.anl.gov> wrote:
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1. X-ray natural circular dichroism by FEFF? (Matthew Marcus)
----------------------------------------------------------------------
Message: 1
Date: Tue, 10 Sep 2013 09:28:44 -0700
From: Matthew Marcus <mamar...@lbl.gov>
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] X-ray natural circular dichroism by FEFF?
Message-ID: <522f48bc.8090...@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
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