<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div style="color: rgb(34, 34, 34);">Dear Wien 2k users,</div><div style="color: rgb(34, 34, 34);"><br></div><div style="color: rgb(34, 34, 34); background-color: transparent;">I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell.</div><div style="color: rgb(34, 34, 34); background-color: transparent;">Scf convergence with pbe-sol gga was successful and error free (I reduced the RMT by 5%) so I proceeded with mBJ calculations.</div><div style="color: rgb(34, 34, 34); background-color: transparent;">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.</div><div style="color: rgb(34, 34, 34); background-color: transparent;">Now I am trying to reduce the RMT more or change
the energy between core and valence states to rectify this error. </div><div style="color: rgb(34, 34, 34); background-color: transparent;">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?</div><div style="color: rgb(34, 34, 34); background-color: transparent;"><br></div><div style="color: rgb(34, 34, 34); background-color: transparent;">rgds</div><div style="color: rgb(34, 34, 34); background-color: transparent;">Ushma Ahuja</div><div style="color: rgb(34, 34, 34); background-color: transparent;">ML Sukhadia University</div><div style="color: rgb(34, 34, 34); background-color: transparent;">Udaipur, India</div></div></body></html>