[Wien] the isomer shifts problem

[liuzw03 at st.lzu.edu.cn]

I select Rmt=2.0a.u,RKmax=7.0 and 1000 k-points in the BZ.The struct file is added
below.
Fe                                                                             
H   LATTICE,NONEQUIV.ATOMS:  1194_P63/mmc                                      
MODE OF CALC=RELA unit=ang                                                     
  4.554242  4.554242 17.196515 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.75000000
Fe         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000
       1
¡­¡­
1 0 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
      24

The isomer shift is the product of a constant and the difference between the
density of nucleus at our Fe monolayers and the density of nucleus at bcc-Fe.We
get the density at nucleus at Fe monolayers from the SCF files is 15310.698213,and
the density at nucleus at bcc-Fe is 15309.668598.So the difference is 1.029615.The
constant is about -0.24 whose unit is a0**3 mm/s.So we get the isomer shift is
-0.247mm/s.I am puzzled if I have the right density of nucleus.
Thanks a lot for your suggestion.


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.ac.be>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] the isomer shifts problem
>
>
> >   Recently, I calculated the isomer shifts of Fe monolayers.But I got
> > a puzzling
> > result.Could anyone give me a hint that how to calculate it? Thanks a
> > lot in advance!
> 
> Then you should tell us at least:
> 
> 1) more details about your structure and about your 'technical 
> parameters' (Rmt, Rkmax, k-mesh, ...)
> 
> 2) the procedure you used to obtain the isomer shift
> 
> 3) the reason why this result is puzzling for you
> 
> Stefaan
> 
> 
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>




--------------------------------------------------
your sincerely,
Zaiwen Liu