| Re: nan error in optimization of Fe doped Arm chair graphene nano ribbon ( No.1 )|
- Date: 2019/09/19 11:02
- Name: Jhon W. Gonzalez
There is a bug in the calculation of the energy with the D3 van der Waals correction, and it seems like the latest patch fixes it.
With the previous patch, for DFTD3.damp = bj I get UvdW = -nan and for DFTD3.damp = zero I get UvdW = 0.000.
I just used the D2 correction.