Did you check how many iterations were used? By default with MSR1 it is 40, you probably needed nothing more than increasing this by using -i 80 (for instance).
On Mon, Nov 14, 2016 at 3:38 PM, Abderrahmane Reggad <jazai...@gmail.com> wrote: > Thank you Dr Pieper for the rich information. > > Yes I have a antiferromagnetic material and for the convergence problem ; > the calculation jumps to the next point before reaching the energy criteria > (foe example with energy criteria of 0.0001 , it jumps when reaching energy > difference of 0.0008 ). > > I have resolved the problem by using another values for the cell > parameters and with different points for volume optimization. > > Thank you again for the apreciated help > > Best regards > > -- > Mr: A.Reggad > Laboratoire de Génie Physique > Université Ibn Khaldoun - Tiaret > Algerie > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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