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