[Ifeffit] X-ray natural circular dichroism by FEFF?
Matthew Marcus
mamarcus at lbl.gov
Wed Sep 11 14:17:41 CDT 2013
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-request at millenia.cars.aps.anl.gov> wrote:
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>> 1. X-ray natural circular dichroism by FEFF? (Matthew Marcus)
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>> ----------------------------------------------------------------------
>>
>> 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
>>
>>
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