When performing the inference step, I need to set the parameters of band.json, in which the Fermi level needs to be set. But how can I obtain the Fermi level of an unknown structure? If I use the first principle method such as openmx, vasp to calculate the band to obtain the Fermi level, then I don’t need to use DeepH anymore.
When performing the inference step, I need to set the parameters of band.json, in which the Fermi level needs to be set. But how can I obtain the Fermi level of an unknown structure? If I use the first principle method such as openmx, vasp to calculate the band to obtain the Fermi level, then I don’t need to use DeepH anymore.