Dear All, I am using SIESTA to do calculation on HgTe@(10,10). As HgTe has a Pressure dependent,I cannot use rock salt strucure as you have done calculation for KI.Because we use the target pressure 0.02 GPa.So I would like ZincBlende structure.But this structure is not a simple one like KI and I cannot take any reduced part (eg 2X2).So my point is to take whole unitcell(HgTe) in a supercell of 5 unit cell.If I am treating this infinite ,can we say HgTe mantains the infinite structure as it has some atoms in side the unit cell.I shall be much obliged if you send suggestion for this
Sincerely Nkuganathan __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
