Dear all,
I tried to calculation the Ir-Raman cross-section of nanoribbon.
I saw in some topics in the forum that showed that occupations is not used for
calculation IR-Raman cross section.
However, I can not get the convergence of scf calculation if smearing is not
used.
Can you give me some instructions to overcome this problem?
I appreciate all your helps.
Sincerely,
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com, ddloc at skku.edu
