Dear all, I am working with CHNO based molecular crystals. While calculating the band gap for experimental crystal structure of these compounds with RKmax value of 4, 3.5 and 3 , i am facing the problem of SCF energies with warnings. for e.g.
:ENE : *WARNING** TOTAL ENERGY IN Ry = -4788.48136894 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4788.11908771 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4786.61587456 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4786.55543634 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4786.43421659 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4786.39892861 Finally, i checked with lower value of Rkmax with 2.5 and i got total enegies with out any warnings. I am requesting you all to explain the proper choosing of Rkmax for different compounds and the lower value of Rkmax with 2.5 is reliable or not. with regards S.Appalakondaiah -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120821/6a935ba0/attachment.htm>