When you use a recent version of WIEN2k you should NOT play with mixing. Instead, use
more k-points TEMP or TEMPS in case.in2 (with increasing broadening parameter). In case your compond is a Holmium oxide (not clear from the formulae ???) you may also have to use LDA+U in order to get an insulator. Am 30.04.2011 09:04, schrieb Rajagopalan Mathrubutham: > Dear WIEN users > > I am doing the total energy calculation for H02O3 > > The space group is206 and the lattice parameter is 10.63 A > > The energy is not converging even after 90 iteration > > I used different exchange correlation and also different mixing > > I also tried spin polarized calculation also > > Will any one give a suggestion how to make this converge. > > Thanks in advance > > Regards and greetings > > Rajagopalan > > Dr.M.Rajagopalan > Emeritus Scientist ( CSIR ) > Crystal Growth Centre > Anna University > Chennai 600 025, India > Phone + 091- 44- 22213023 (R) > + 091 -44- 22359208 (O) > Cell 9790714283 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------