| Re: Big carbon nanotube structure ( No.1 )|
- Date: 2006/04/29 01:58
- Name: T.Ozaki
The problem you have is charge sloshing which tends to occur
in systems characterized by large, low-dimensional, small gap,
surface or edge structures.
This charge sloshing can be significantly suppresed by using
k-space mixing methods such as Kerker and RMM-DIISK.
Then, you will see that a larger "scf.Kerker.factor" is quite
effective to avoid the charge sloshing. In addition, the choice
of "scf.Min.Mixing.Weight" and "scf.Max.Mixing.Weight" is also
a crucial factor for the charge sloshing.
By the way, although you are using basis functions with short
cutoff radii (C3.5 and H3.0 (H4.0) s1p1), the cutoff seems to
be short for me. Also, please make sure that "DC or GDC solver
with hopping ranges from 2.5 to 5" is less accurate.