Dear user,

I am trying to calculate nscf for a 2D material using qe -6.3. The structure get relaxed and scf is also seems to fine. While calculating the nscf, the calculation stopped with an error message...

"Error in routine efermig (1):

internal error, cannot bracket Ef ",

After looking for the various prospective solutions, i played with the input parameters such as, smearing, degauss, nband and Kpoints one by one, but still not getting the correct output. Can anybody please help ? I am attaching the input and output files herewith.

More Shivani Saini's questions See All
Similar questions and discussions