Hi, Yes, it is better to reinitialize and run PBEsol again before switching to mBJ.
F. Tran On Thu, 26 Sep 2013, Ushma Ahuja wrote:
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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