Hi, I'm pretty sure that this is not a good idea. Your suggestion is just usable for bond-length...
Regards -----Original message----- From: Mayuri Vaghela <[email protected]> Sent: Wednesday 12th August 2015 12:13 To: [email protected] Subject: Re: [SIESTA-L] When is convergence reached? 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] <mailto:[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 <http://esperia.iesl.forth.gr/~fthenak> **********************************************************
