[Ifeffit] Problem with EXAFS simulations: endless loop

[Cammelli Sebastiano]

Dear feff user

I try to simulate the EXAFS spectrum of a matrix composed of Fe and Cr
(2 atoms on 35) at the Cr K edge. 

Well, I do not why, but feff (both 8.2 and 8.4) generates an endless
loop. Here below I report the feff.inp used. 

I try even with different value of the SCF card (7.0 1 30 0.05 10) (4.0
1 30 0.05 10) (2.0 1 30 0.2 1) (3.0 1 30 0.2 1) but nothing changes. 

In order to solve the problem I should not use the SCF card, but this
solution brings to a worse evaluation of the E0 and generally, from my
little experience, I prefer to use it. The atoms coordinates were
calculated by MD. 

Thank you very much for any help or suggestion. 

Best

Sebastiano 

 

TITLE Cr in Fe matrix

CONTROL 1 1 1 1 1 1

PRINT 0 0 0 0 0 0

RMULTIPLIER 1.003

LDOS -30 20 0.2 

EDGE K

S02 1.0

SCF 4.0 1 30 0.2 1 

DEBYE 60 470 0 

EXCHANGE 0 0 0 0 

CORRECTIONS 0 2.5 

EXAFS 

RPATH 10.0

POTENTIALS

0 24 Cr -1 -1 

1 26 Fe -1 -1 

2 24 Cr -1 -1  

 

ATOMS

 -2.83900   -2.83700   -2.83600    1 Fe 

 -1.41600   -1.41600   -1.41500    1 Fe

  0.00000    0.00000    0.00000    0 Cr 

  2.84600    2.84500    2.84300    1 Fe 

  0.01340    2.84000    2.83900    1 Fe 

  2.84000    0.01200    2.83900    1 Fe 

  0.01200    0.01200    2.83200    1 Fe 

  2.84000    2.83900    0.01050    1 Fe 

  0.01200    2.83200    0.01000    1 Fe 

  2.83200    0.01000    0.01000    1 Fe 

  1.43000    1.42900    1.42800    2 Cr 

 -2.83300    2.84500    2.84300    1 Fe 

 -2.83900    0.01200    2.83900    1 Fe 

 -2.83900    2.83900    0.01050    1 Fe 

 -2.84700    0.01000    0.01000    1 Fe 

 -1.40200    1.41900    1.41800    1 Fe 

  2.84300   -2.83400    2.84300    1 Fe 

  0.01050   -2.83900    2.83900    1 Fe 

  2.83700   -2.84100    0.01050    1 Fe 

  0.00900   -2.84700    0.01000    1 Fe 

  1.41800   -1.40300    1.41800    1 Fe 

 -2.83600   -2.83400    2.84300    1 Fe 

 -2.84200   -2.84100    0.01050    1 Fe 

 -1.41000   -1.40900    1.41800    1 Fe 

  2.84300    2.84200   -2.83600    1 Fe 

  0.01050    2.83700   -2.84100    1 Fe 

  2.83700    0.00910   -2.84100    1 Fe 

  0.00900    0.00870   -2.84700    1 Fe 

  1.41800    1.41800   -1.40600    1 Fe 

 -2.83600    2.84200   -2.83600    1 Fe 

 -2.84200    0.00910   -2.84100    1 Fe 

 -1.41000    1.41700   -1.41000    1 Fe 

  2.84100   -2.83700   -2.83600    1 Fe 

  0.00770   -2.84200   -2.84100    1 Fe 

  1.41700   -1.41100   -1.41000    1 Fe 

END

 

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