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 >> > >
