Dear Micah,

I attach six xmu.dat files and its feff.inp files. The atoms range is from 230 to 488 atoms. The convergence for SCF is achieved but not for FMS, I have some more files with problem to converge the FMS, but the server is in back up process in this moment, I will post them ASAP if necessary.

I found the core-hole broadening in xmu.dat, but which is a correct criteria to choose the broadening for the LDOS?

Thanks in advance, euG

Eugenio,

Can you post some of your xmu.dat files generated with various  
cluster sizes? That might give a clue as to what is going on.

> If I increase the broadening for the LDOS, the default is 0.1eV for  
> the one exported by Arthemis and 0.2eV is shown in the manual, the  
> last one is still small compared with 4.16 eV. Which is a good  
> criteria to choose it and where I can find the core hole broadening  
> value?
>
The core-hole broadening in eV is reported in the header of xmu.dat  
as Gam_ch. Here is the relevant line from one of my files:
# Gam_ch=8.302E+00 H-L exch Vi= 2.000E+00 Vr= 0.000E+00

> I will quit the LDOS card to obtain results faster, but pot.bin  
> will be generated anyway (I will leave the CONTROL card option on),  
> if not, is it needed for another calculation? The calculations  
> (without the LDOS) and the spectra will be obtained like before?
>
You can compute pot.bin once and do subsequent calculations with  
CONTROL 0 1 1 1 1 1. This will cause FEFF to skip the potentials  
calculation and use the result (saved in pot.bin) of the previous  
run. There is no need to recalculate the potentials for each run in a  
convergence test unless you are converging parameters relevant to the  
potentials calculation.

Best Wishes,
Micah Prange



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Lic. Eugenio H. Otal
E-mail: eotal@citefa.gov.ar
eugenioh@gmail.com

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