[Wien] Problem to genarate the original structure file
swarup saha
saha18swarup at gmail.com
Tue May 15 13:37:35 CEST 2007
Dear wien2k user,
I want to generate the FeCr2S4 structure .
Input for the structure files
space group Fd-3m a=b=c=9.995 Aug space group No = 227
position Fe 0.0 0.0 0.0
Cr 0.625 0.625 0.625
S 0.384 0.384 0.384
when I am running these structure nearest neighbour distance is very
small . There is error when running dstart . Generate structure files is
wrong because 4 equivalent atom of Fe , 2 equivalent atom of Cr and 8
equivalent of S .
In LMTO calculation there 2 equivalent atom of Fe , 4 equivalent atom
of Cr and 8 equivalent of S which is right . Putting the same input as
LAPW i got these structure.
I tried much but i am not succeed . Help me to generate the actual
structure files and you can attached struct files with reply .
Any kind of suggestion highly appreciated.
With best wishes.
SWARUP SAHA
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