Dear Wien 2k users,
I am working with Wien2k 12.1 for calculating electronic and optical properties
of MoTeSe using a 1x1x2 supercell.
Scf convergence with pbe-sol gga was successful and error free (I reduced the
RMT by 5%) so I proceeded with mBJ calculations.
While running the scf with mBJ potential, I got an error in LAPW1: "Select: No
energy limit found for atom2, L=0" Select: Ebottom 2.97919, Etop -200.000.
Now I am trying to reduce the RMT more or change the energy between core and
valence states to rectify this error.
If I do that, do I need to reinitialize and run pbe sol again and then switch
to mBJ calc? or can I directly re-initialize in some way for mBJ calc only?
rgds
Ushma Ahuja
ML Sukhadia University
Udaipur, India
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