Aimpro is not easier, nor more difficult than Siesta. It is very similar code in fact.
2011/7/14 Руслан Жачук <[email protected]> > I belong to one of the groups which used Aimpro. In my experience Aimpro is > very fast, faster than Siesta which allows > you to study bigger and experimentally more relevant systems. > > But according to our tests, Aimpro is not accurate enough. We did Aimpro > calculations of surface formation energy for > unreconstructed and unrelaxed Si(100) and compared results with converged > VASP results published in > PHYSICAL REVIEW B, VOLUME 65, 115318. And we also did Siesta calculations > with DZP basis set (Aimpro basis > set was similar, 13 functions per atom as I remember). > > The difference between VASP and Siesta results was less than 1 meV/A^2, > which is acceptable error for surface > formation energy. > > The difference between VASP and Aimpro results was more than 10 meV/A^2. > With such an error you will not be able > to distinguish which surface reconstruction is preferred. > > I also know from one trusted person that the error in optical phonon > frequency calculations is also big (results are > compared with VASP converged calculations). > > After this I migrated to Siesta completely. > > So, you are warned. > > Ruslan > > > > > 2011/7/13 Natalia Martsinovich <[email protected]> > >> Hi Sean, >> >> AIMPRO is a private code used by a few groups, not publicly available like >> SIESTA. If you want to try to use it, I guess you can contact one of the >> groups that are already using it, especially the developers (Patrick Briddon >> in Newcastle). >> >> Regards, >> >> Natalia >> >> >> On Mon, Jul 11, 2011 at 4:45 PM, D <[email protected]> wrote: >> >>> I am trying to learn siesta; meanwhile, I find in my field some people >>> are calculating with aimpro more accuately. When I search online, I couldn't >>> find much infor about aimpro though. Can someone tell me how can I use >>> aimpro? (I found in one paper they say aimpro is easier to use than siesta) >>> Thanks. >>> >>> - Sean >>> >> >> >
