Dear sir, Have you checked which mesh cutoff is actually used? Somewhere in your output file you will find something like
InitMesh: Mesh cutoff (required, used) = Probably for the ranges where the total energy is constant the "used mesh cutoff" will have the same value? The mesh cutoff is not a continuous variable, so when doing the convergence test you have to check which mesh cutoff is actually used. Best regards Henrik 2012/6/1 mamta chauhan <[email protected]> > Dear sir > > Thanks for your reply. The problem that i found in selecting mesh cut of > is that > the total energy is constant for cetain ranges of mesh cut energy is > constant like in 70 Ryd to 110 Ryd it is -296.671577. Then from 120 Ryd to > 140 Ryd it is -296.683935 so on. > > Tahnks > Mamta > --- On *Fri, 1/6/12, arun dhiman <[email protected]>* wrote: > > > From: arun dhiman <[email protected]> > Subject: Re: [SIESTA-L] what should be meshcut off energy > To: "[email protected]" <[email protected]> > Date: Friday, 1 June, 2012, 4:15 PM > > > You can take value more than 110 Ry for which energy converges > > Arun Kumar > Research Scholar > Deptt of Physics > Himachal Pradesh University > Shimla-5 > Himachal Pradesh > India > ------------------------------ > *From:* mamta chauhan <[email protected]> > *To:* [email protected] > *Sent:* Friday, 1 June 2012, 14:58 > *Subject:* [SIESTA-L] what should be meshcut off energy > > Dear Users > > I am applying the convergence test for NaCl crystal.For that I took mesh > cut off energy from 30 Ryd onwards.I found that after 70 Ryd total energy > was constant upto 110 Ryd. on increasing the mesh cut off further the total > energy became constant. I would like to know what value of mesh cut off > should be selected. > > Thanks > Mamta > > >
