You need to hunt in the scf file (grep -e :WARN) to find out what this is due to. Unfortunately without this information it is not possible to advise you further.
On Sun, Oct 14, 2012 at 12:39 PM, Kondaiah Samudrala <konda.physics at gmail.com> wrote: > Dear all, > I am working with CHNO based molecular crystals. while running basic scf > calculations i got below waring message > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.32283352 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.00906001 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3715.32997770 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.08880483 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.94613786 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.93614806 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.92433048 > > i tried almost with least configurations like Rkmax=3 and Gkmax=24 ( May be > this is crude ). How can i rectify this waring for in my calculations. > > Thanks in advance > > with regards > S.Appalakondaiah > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
