[Ifeffit] CFAVERAGE CARD

[joshua jason kas]

Hi Cammelli,
feff8 is hard coded to accept only 1000 atoms or less. The error message 
is not very informative and I don't think it applies to your case. What 
you want to do is recompile change the parameter natx in the source code 
to something larger, maybe 3000, and recompile. If you do not have the 
source code, you can find it at the feff webpage with the same username 
and password that was used to obtain your executable.
Cheers,
Josh Kas

On Thu, 18 Sep 2008, 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. CFAVERAGE CARD (Cammelli Sebastiano)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 18 Sep 2008 15:59:43 +0200
> From: "Cammelli Sebastiano" <Sebastiano.Cammelli at psi.ch>
> Subject: [Ifeffit] CFAVERAGE CARD
> To: <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID:
> 	<AD99CE4B84C4D3468F69B0E4FB345D58048FE174 at MAILBOX0A.psi.ch>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Iffefit user
>
> I have a question about CFAVERAGE card used in FEFF8.4 for EXAFS
> simulations.
>
> I need to simulate a cluster with 1481 atoms, let's say in a first
> moment, composed of only Cu atoms.
>
> Without this card the simulations crashed and it was suggested to "Use
> or reduce rclabs in CFAVERAGE card Or increase parameter natx and
> recompile".
>
> I tried with different indexes:
>
> CFAVERAGE 1  -1  7
>
> CFAVERAGE 0  -1  6...
>
> I could run EXAFS simulations but I could not get xmu.dat.
>
> FEFF8.4 works perfectly when <1000 atoms are involved (and CFAVERAGE is
> NOT used). But how could I simulate larger clusters (with more then
> 1000atoms)?
>
> Here I send you a copy of the feff.inp, I do not write here below all
> the atoms between the 1st and the 37th shell because I do not want to
> make this mail too large, but I attach the original file.
>
>
>
> TITLE A
>
> *cluster 1481 atoms
>
> CONTROL 1 1 1 1 1 1
>
> PRINT 0 0 0 0 0 0
>
> RMULTIPLIER 1
>
> LDOS -30 20 0.2
>
> EDGE K
>
> S02 1.0
>
> SCF 4 0 30 0.2 1
>
> NLEG 5
>
> DEBYE 15 343  0
>
> EXAFS
>
> RPATH 10.0
>
> POTENTIALS
>
> 0 29 Cu 3 3 0.0010
>
> 1 29 Cu 3 3 1.0
>
>
>
> ATOMS                          * this list contains 1481 atoms
>
> *   x          y          z      ipot  tag              distance
>
>    0.00000    0.00000    0.00000  0 Cu_1            0.00000
>
>    1.80753    1.80753    0.00000  1 Cu_1            2.55623
>
>   -1.80753    1.80753    0.00000  1 Cu_1            2.55623
>
>    1.80753   -1.80753    0.00000  1 Cu_1            2.55623
>
>   -1.80753   -1.80753    0.00000  1 Cu_1            2.55623
>
>    1.80753    0.00000    1.80753  1 Cu_1            2.55623
>
>   -1.80753    0.00000    1.80753  1 Cu_1            2.55623
>
>    0.00000    1.80753    1.80753  1 Cu_1            2.55623
>
>    0.00000   -1.80753    1.80753  1 Cu_1            2.55623
>
>    1.80753    0.00000   -1.80753  1 Cu_1            2.55623
>
>   -1.80753    0.00000   -1.80753  1 Cu_1            2.55623
>
>    0.00000    1.80753   -1.80753  1 Cu_1            2.55623
>
>    0.00000   -1.80753   -1.80753  1 Cu_1            2.55623
>
> ....
>
>    3.61505    9.03763  -12.65268  1 Cu_37          15.96364
>
>   -3.61505    9.03763  -12.65268  1 Cu_37          15.96364
>
>    9.03763   -3.61505  -12.65268  1 Cu_37          15.96364
>
>   -9.03763   -3.61505  -12.65268  1 Cu_37          15.96364
>
>    3.61505   -9.03763  -12.65268  1 Cu_37          15.96364
>
>   -3.61505   -9.03763  -12.65268  1 Cu_37          15.96364
>
> END
>
>
>
>
>
> Best
>
> Sebastiano Cammelli
>
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20080918/ff1b453d/attachment.html
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: feff.inp
> Type: application/octet-stream
> Size: 92235 bytes
> Desc: feff.inp
> Url : http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20080918/ff1b453d/attachment.obj
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 67, Issue 21
> ***************************************
>