| Re: DosMain issue in metal-graphene heterostructures ( No.1 )|
- Date: 2020/01/25 14:35
- Name: T. Ozaki
Thanks for your detailed report.
I could reproduce your problem using Ver. 3.9 and identified the cause.
The problem is caused by an improper treatment in Band_DFT_Dosout.c that states near
the Fermi level are not properly included in the .Dos.val and .Dos.vec files.
For the meanwhile, you can resolve the problem by changing a keyword
Dos.Erange -2.0 2.0
Dos.Erange -10.0 10.0
and perform the SCF calculations by OpenMX again.
We are going to release a patch for the problem after other bugs are fixed.