[Ifeffit] CFAVERAGE CARD

[Cammelli Sebastiano]

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

 

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