[Ifeffit] configurational average
Makoto Matsuura
matsuura at miyagi-ct.ac.jp
Mon Mar 15 18:31:54 CST 2004
My question is how the path files (feffxxx.dat) are defined when
"configurational average" is used in feff calculation.
And how we apply path data avaraged configurationally to the fitting
calculation.
For example in case of CaCu5 structure two Cu sites are there, i.e. 3g and
2c site.
If we use control card of "CFAVERAGE" in feff calculation with setting Cu 3g
as a core. Then configurational average will be done over the 2c sites.
The below shows the two log files of feff8 ( list.log ) in the case of the
configurationally averaged (core Cu 3g site) and without configurationally
averaged.
I calculate Fourier transform (RSF) using each path (feffxxxx.dat) deduced
by feff calculation applying configurationally averaged and compared with
that of the total one. I fail to coincide sum of RSF's for each path with
the total RSF.
I like to know the reason of it.
Next question is how we use the paths (feffxxxx.dat) in the feffit
calculation when we use "configurational average" in feff calculation.
Can we use the feffxxxx.dat files as it is for the feffit?
list of list.log when configurationally average card is used.
////////////////////////////////////////////////////////////////////////////
///////////////////////////////////
Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10
Cu configurational avaraged with Cu2c site
DEBYE temp =300K at 20K
Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell
Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403
Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830
Gam_ch=1.576E+00 H-L exch
Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891
-----------------------------------------------------------------------
pathindex sig2 amp ratio deg nlegs r effective
1 0.00000 100.000 2.000 2 2.4634
2 0.00000 93.844 2.000 2 3.2025
3 0.00000 16.979 1.000 2 3.9873
4 0.00000 13.047 8.000 3 4.2800
5 0.00000 55.603 4.000 2 4.3163
6 0.00000 44.329 4.000 2 4.7095
7 0.00000 36.814 2.000 2 4.7769
8 0.00000 19.574 8.000 3 4.8182
9 0.00000 8.950 8.000 3 4.8369
10 0.00000 4.441 2.000 4 4.9269
11 0.00000 3.423 4.000 4 4.9268
12 0.00000 8.603 4.000 3 5.0671
13 0.00000 13.297 8.000 3 5.2064
14 0.00000 11.402 8.000 3 5.5573
15 0.00000 27.903 4.000 2 5.5851
16 0.00000 3.001 8.000 4 5.6659
17 0.00000 31.325 8.000 3 5.8408
18 0.00000 23.977 4.000 2 5.8943
19 0.00000 8.327 4.000 4 6.0965
20 0.00000 25.802 8.000 3 6.1496
list of list.log without using configurational average
////////////////////////////////////////////////////////////////////////////
//////////
Cu K-edge for Cu 3g of CaCu5:output for feff8 absorber Feff 8.10
Cu No configurational avaraged
DEBYE temp =180K at 20K
Abs Z=28 Rmt= 1.347 Rnm= 1.394 K shell
Pot 1 Z=28 Rmt= 1.354 Rnm= 1.403
Pot 2 Z=57 Rmt= 1.773 Rnm= 1.830
Gam_ch=1.576E+00 H-L exch
Mu=-1.168E+01 kf=1.918E+00 Vint=-2.026E+01 Rs_int= 1.891
-----------------------------------------------------------------------
pathindex sig2 amp ratio deg nlegs r effective
1 0.00000 100.000 4.000 2 2.4634
2 0.00000 96.591 4.000 2 2.5063
3 0.00000 93.844 4.000 2 3.2025
4 0.00000 14.579 16.000 3 3.7165
5 0.00000 16.979 2.000 2 3.9873
6 0.00000 13.047 16.000 3 4.2800
7 0.00000 55.603 8.000 2 4.3163
8 0.00000 27.399 4.000 2 4.3410
9 0.00000 8.758 16.000 3 4.4556
10 0.00000 12.606 16.000 3 4.6430
11 0.00000 12.963 16.000 3 4.6430
12 0.00000 6.132 8.000 3 4.6767
13 0.00000 44.329 8.000 2 4.7095
14 0.00000 36.814 4.000 2 4.7769
15 0.00000 19.574 16.000 3 4.8182
16 0.00000 8.950 16.000 3 4.8369
17 0.00000 10.192 4.000 3 4.9269
18 0.00000 9.147 4.000 4 4.9269
19 0.00000 4.441 4.000 4 4.9269
20 0.00000 3.423 8.000 4 4.9268
******************************************
Miyagi National College of Technology
Prof. Makoto Matsuura
email: matsuura at miyagi-ct.ac.jp
TEL&FAX 022-381-0270
******************************************
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