[Wien] why the oscilation appear when I use supercell

ybqiao at theory.issp.ac.cn ybqiao at theory.issp.ac.cn
Sat Oct 22 08:41:24 CEST 2005


Dear wien2k users,
      I try to calculate the electronic structure of TaS2. The results
are very good when i use the unitcell(including one Ta atom and two S
atoms)as tructure file.But when i use the supercell (3*3*1
including 39 atoms) in structure file ,oscilation appear the
selfconsistent iterations.and do not reach a convergent (-cc 0.0001 same
as using the unitcell).what is the problem? thank you !!!!
                                                     your  sincerely
                                                             Y.B.Qiao





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