when you take any convergence if you draw mesh-cutoff vs energy graph , you will get minima in the graph put that value of meshcutoff as your converged mesh cut off value
On Tue, Aug 11, 2015 at 10:21 PM, <[email protected]> wrote: > Hi Stephan, > it depends on how big is your unit cell and what you want to study. > > > Hi, > > > > I've a question concerning the convergence criterion. > > > > Let's say I want to examine convergence of the total energy a system with > > respect to the meshcutoff. > > > > When is convergence reached? Is it reached when there is no change in the > > first digit after the comma > > > > like in the following example: > > > > meshcutoff total energy > > > > 150 -42994.1019 > > > > 170 -42994.116 > > > > 190 -42994.127 > > > > 210 -42994.133 > > > > > > > > or is it usefull to continue the test till there is no change in the > > second digit after the comma? > > > > What is a sensible criterion for convergence? > > > > > > > > Thanks and regards > > > > > > > > Stephan Ludwig > > > > > > > ********************************************************* > Dr Zacharias G. Fthenakis > Research Associate > Institute of Electronic Structure and Laser (I.E.S.L.) > Foundation for Research and Technology Hellas (FO.R.T.H.) > Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece > Phone +30 2810 391824 > FAX +30 2810 391305 > webpage: http://esperia.iesl.forth.gr/~fthenak > ********************************************************** > >
