hello all,can any one tell me how to use supercell calculations for bulk.I
tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell,
the super.struct contains 16 atoms..How??not understandingMoreover, I had to
make changes in it..Let one Zn is replaced by Indium..The calculation proceeds
in a strange way..calculations give struct file in between init_lapw.. which
shows one atom number less than the atoms in the supercell.struct1)Is that net
considering Indium ?2)If i had to change the name of the file to ZnSIn after
doping one Indium atom?
Please help..I am not been able to do calculations..moreover i dont get a
proper tutorial for this?waiting for the responseAjay
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