The energy is almost same at 120 and below it. Please attach the graph of it. 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, 16:26 Subject: Re: [SIESTA-L] what should be meshcut off energy 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 > > >
