[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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