Re: [Ifeffit] CFAVERAGE CARD

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@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. CFAVERAGE CARD (Cammelli Sebastiano)

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Message: 1 Date: Thu, 18 Sep 2008 15:59:43 +0200 From: "Cammelli Sebastiano" Subject: [Ifeffit] CFAVERAGE CARD To: Message-ID: 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