Dear Scott,
I came across an e-mail exchange from 2005 between you and Patrick Kluth regarding icosahedral clusters and feff files as below.
I’m trying to fit data collected at the Cu k-edge for Mg65Cu25Gd10 bulk metallic glass(BMG). It has been reported that BMGs have an icosahedral structure. A recent paper (attached) gives a demonstration of that. What I’ve tried to do is to modify the feff file you made for Patrick to my MgCuGd structure. I attach the feff.inp file I made for that.
The problem I’m running into is that when I try and run this modified feff file through artemis I get an error message (file attached). I should point out that when I run your feff file for Fe it runs without any errors.
I’m wondering if you can either tell me what I’m doing wrong or guide me to make a feff file from an atoms input file for the MgCuGd material.
In the long run, it would be good to know how to make Feff files for icosahedral structures starting from an atoms input file (I usually use webatoms for this) as I would be working with various BMG materials (Al, Ti and Mg based) that should potentially have this structure.
I’d be grateful for your help.
Kind Regards,
Zohair Hussain
Postdoctoral Fellow
CPSE - CSIRO
Private Bag 33
Clayton South MDC
Clayton VIC 3169
Australia
Phone +61 3 9545 7891
Fax +61 3 9544 1128
[Ifeffit] Icosahedral cluster coordinates
Hi Patrick,
Hopefully this will do it. A disclaimer: I never actually tested this
on an icosahedral material, and I did the coordinates by hand, so I
can't guarantee it.
--Scott Calvin
Sarah Lawrence College
>
>
>I am working with metal clusters and would like to do some FEFF
>calculations on icosahedral clusters. Is there anyone out there who
>has a FEFF input file (or equivalently a list of coordinates) for an
>icosahedral cluster (147 atoms is probably sufficient for my
>purpuses).
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* This feff.inp file generated by ATOMS, version 2.50
* ATOMS written by and copyright (c) Bruce Ravel, 1992-1999
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 2764.1 cm^-1, delta mu = 2397.0 cm^-1
* specific gravity = 6.899, cluster contains 147 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: 0.00065 ang^2 and 0.812E-06 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE Fe hcp
%c and a have been chosen to give 5% expansion between layers and 10%
within the
%layer in the first shell as per Farges (1982).
%This thus roughly simulates a relaxed icosohedron
HOLE 1 1.0 Fe K edge ( 7.112 keV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0 0 3
RMAX 7.50193
*CRITERIA curved plane
*DEBYE temp debye-temp
*NLEG 8
SCF 5.0
POTENTIALS
* ipot z label
0 26 Fe
1 26 Fe
ATOMS
0.00000 0.00000 0.00000 0 Fe1 0.00000
-1.57817 -0.00003 -2.07750 1 Fe1 2.60895
-1.57817 -0.00003 2.07750 1 Fe1 2.60895
0.78911 1.36672 2.07750 1 Fe1 2.60895
0.78911 -1.36678 -2.07750 1 Fe1 2.60898
0.78911 -1.36678 2.07750 1 Fe1 2.60898
0.78911 1.36672 -2.07750 1 Fe1 2.60895
-2.36728 1.36675 0.00000 1 Fe1 2.73350
-2.36728 -1.36675 0.00000 1 Fe1 2.73350
0.00000 -2.73350 0.00000 1 Fe1 2.73350
0.00000 2.73350 0.00000 1 Fe1 2.73350
2.36728 1.36675 0.00000 1 Fe1 2.73350
2.36728 -1.36675 0.00000 1 Fe1 2.73350
-1.57817 -2.73353 2.07750 1 Fe1 3.77873
-1.57817 -2.73353 -2.07750 1 Fe1 3.77873
-1.57817 2.73347 2.07750 1 Fe1 3.77869
-1.57817 2.73347 -2.07750 1 Fe1 3.77869
3.15639 -0.00003 -2.07750 1 Fe1 3.77873
3.15639 -0.00003 2.07750 1 Fe1 3.77873
0.00000 0.00000 4.15500 1 Fe1 4.15500
0.00000 0.00000 -4.15500 1 Fe1 4.15500
-3.94545 -1.36678 2.07750 1 Fe1 4.66376
-3.94545 -1.36678 -2.07750 1 Fe1 4.66376
-3.94545 1.36672 2.07750 1 Fe1 4.66375
-3.94545 1.36672 -2.07750 1 Fe1 4.66375
0.78911 4.10022 2.07750 1 Fe1 4.66375
0.78911 4.10022 -2.07750 1 Fe1 4.66375
0.78911 -4.10028 2.07750 1 Fe1 4.66379
0.78911 -4.10028 -2.07750 1 Fe1 4.66379
3.15639 2.73347 2.07750 1 Fe1 4.66376
3.15639 -2.73353 -2.07750 1 Fe1 4.66379
3.15639 2.73347 -2.07750 1 Fe1 4.66376
3.15639 -2.73353 2.07750 1 Fe1 4.66379
-4.73456 0.00000 0.00000 1 Fe1 4.73456
-2.36728 -4.10025 0.00000 1 Fe1 4.73456
-2.36728 4.10025 0.00000 1 Fe1 4.73456
2.36728 4.10025 0.00000 1 Fe1 4.73456
2.36728 -4.10025 0.00000 1 Fe1 4.73456
4.73456 0.00000 0.00000 1 Fe1 4.73456
-2.36728 -1.36675 -4.15500 1 Fe1 4.97353
-2.36728 1.36675 -4.15500 1 Fe1 4.97353
-2.36728 1.36675 4.15500 1 Fe1 4.97354
-2.36728 -1.36675 4.15500 1 Fe1 4.97354
0.00000 2.73350 -4.15500 1 Fe1 4.97354
0.00000 -2.73350 4.15500 1 Fe1 4.97354
0.00000 -2.73350 -4.15500 1 Fe1 4.97353
0.00000 2.73350 4.15500 1 Fe1 4.97354
2.36728 1.36675 -4.15500 1 Fe1 4.97354
2.36728 -1.36675 -4.15500 1 Fe1 4.97354
2.36728 -1.36675 4.15500 1 Fe1 4.97353
2.36728 1.36675 4.15500 1 Fe1 4.97353
-4.73456 -2.73350 0.00000 1 Fe1 5.46700
-4.73456 2.73350 0.00000 1 Fe1 5.46700
0.00000 5.46700 0.00000 1 Fe1 5.46700
0.00000 -5.46700 0.00000 1 Fe1 5.46700
4.73456 2.73350 0.00000 1 Fe1 5.46700
4.73456 -2.73350 0.00000 1 Fe1 5.46700
-3.94545 -4.10028 -2.07750 1 Fe1 6.05763
-3.94545 4.10022 -2.07750 1 Fe1 6.05759
-3.94545 4.10022 2.07750 1 Fe1 6.05759
-3.94545 -4.10028 2.07750 1 Fe1 6.05763
-1.57817 -5.46703 -2.07750 1 Fe1 6.05764
-1.57817 -5.46703 2.07750 1 Fe1 6.05764
-1.57817 5.46697 -2.07750 1 Fe1 6.05759
-1.57817 5.46697 2.07750 1 Fe1 6.05759
5.52367 -1.36678 -2.07750 1 Fe1 6.05764
5.52367 1.36672 2.07750 1 Fe1 6.05763
5.52367 1.36672 -2.07750 1 Fe1 6.05763
5.52367 -1.36678 2.07750 1 Fe1 6.05764
-4.73456 0.00000 4.15500 1 Fe1 6.29921
-4.73456 0.00000 -4.15500 1 Fe1 6.29921
-2.36728 -4.10025 -4.15500 1 Fe1 6.29921
-2.36728 -4.10025 4.15500 1 Fe1 6.29921
-2.36728 4.10025 -4.15500 1 Fe1 6.29921
-2.36728 4.10025 4.15500 1 Fe1 6.29921
2.36728 -4.10025 -4.15500 1 Fe1 6.29921
2.36728 4.10025 4.15500 1 Fe1 6.29921
2.36728 -4.10025 4.15500 1 Fe1 6.29921
2.36728 4.10025 -4.15500 1 Fe1 6.29921
4.73456 0.00000 -4.15500 1 Fe1 6.29921
4.73456 0.00000 4.15500 1 Fe1 6.29921
-1.57817 -0.00003 6.23250 1 Fe1 6.42921
-1.57817 -0.00003 -6.23250 1 Fe1 6.42921
0.78911 1.36672 6.23250 1 Fe1 6.42921
0.78911 -1.36678 6.23250 1 Fe1 6.42922
0.78911 -1.36678 -6.23250 1 Fe1 6.42922
0.78911 1.36672 -6.23250 1 Fe1 6.42921
-6.31273 -0.00003 -2.07750 1 Fe1 6.64580
-6.31273 -0.00003 2.07750 1 Fe1 6.64580
3.15639 -5.46703 -2.07750 1 Fe1 6.64584
3.15639 -5.46703 2.07750 1 Fe1 6.64584
3.15639 5.46697 2.07750 1 Fe1 6.64579
3.15639 5.46697 -2.07750 1 Fe1 6.64579
-4.73456 -2.73350 4.15500 1 Fe1 6.86674
-4.73456 -2.73350 -4.15500 1 Fe1 6.86674
-4.73456 2.73350 -4.15500 1 Fe1 6.86674
-4.73456 2.73350 4.15500 1 Fe1 6.86674
0.00000 5.46700 -4.15500 1 Fe1 6.86674
0.00000 -5.46700 -4.15500 1 Fe1 6.86674
0.00000 5.46700 4.15500 1 Fe1 6.86674
0.00000 -5.46700 4.15500 1 Fe1 6.86674
4.73456 -2.73350 -4.15500 1 Fe1 6.86674
4.73456 2.73350 -4.15500 1 Fe1 6.86674
4.73456 2.73350 4.15500 1 Fe1 6.86674
4.73456 -2.73350 4.15500 1 Fe1 6.86674
-1.57817 2.73347 6.23250 1 Fe1 6.98617
-1.57817 -2.73353 6.23250 1 Fe1 6.98619
-1.57817 -2.73353 -6.23250 1 Fe1 6.98619
-1.57817 2.73347 -6.23250 1 Fe1 6.98617
3.15639 -0.00003 6.23250 1 Fe1 6.98619
3.15639 -0.00003 -6.23250 1 Fe1 6.98619
-6.31273 -2.73353 -2.07750 1 Fe1 7.18601
-6.31273 2.73347 -2.07750 1 Fe1 7.18599
-6.31273 -2.73353 2.07750 1 Fe1 7.18601
-6.31273 2.73347 2.07750 1 Fe1 7.18599
0.78911 -6.83378 2.07750 1 Fe1 7.18604
0.78911 -6.83378 -2.07750 1 Fe1 7.18604
0.78911 6.83372 -2.07750 1 Fe1 7.18599
0.78911 6.83372 2.07750 1 Fe1 7.18599
5.52367 -4.10028 -2.07750 1 Fe1 7.18604
5.52367 4.10022 -2.07750 1 Fe1 7.18601
5.52367 -4.10028 2.07750 1 Fe1 7.18604
5.52367 4.10022 2.07750 1 Fe1 7.18601
-7.10184 -1.36675 0.00000 1 Fe1 7.23216
-7.10184 1.36675 0.00000 1 Fe1 7.23216
-4.73456 -5.46700 0.00000 1 Fe1 7.23216
-4.73456 5.46700 0.00000 1 Fe1 7.23216
-2.36728 -6.83375 0.00000 1 Fe1 7.23216
-2.36728 6.83375 0.00000 1 Fe1 7.23216
2.36728 -6.83375 0.00000 1 Fe1 7.23216
2.36728 6.83375 0.00000 1 Fe1 7.23216
4.73456 5.46700 0.00000 1 Fe1 7.23216
4.73456 -5.46700 0.00000 1 Fe1 7.23216
7.10184 1.36675 0.00000 1 Fe1 7.23216
7.10184 -1.36675 0.00000 1 Fe1 7.23216
-3.94545 -1.36678 6.23250 1 Fe1 7.50191
-3.94545 -1.36678 -6.23250 1 Fe1 7.50191
-3.94545 1.36672 -6.23250 1 Fe1 7.50190
-3.94545 1.36672 6.23250 1 Fe1 7.50191
0.78911 4.10022 -6.23250 1 Fe1 7.50190
0.78911 -4.10028 -6.23250 1 Fe1 7.50194
0.78911 4.10022 6.23250 1 Fe1 7.50190
0.78911 -4.10028 6.23250 1 Fe1 7.50194
3.15639 2.73347 6.23250 1 Fe1 7.50191
3.15639 -2.73353 -6.23250 1 Fe1 7.50194
3.15639 -2.73353 6.23250 1 Fe1 7.50194
3.15639 2.73347 -6.23250 1 Fe1 7.50192
END