Generally speaking there is few about comparing one calculation with
another for complex oxides.
Plane waves bring you absolute convergence.
If you do Siesta calculations you should in principle compare your
results with plane wave results onto a unit cell
before doing anything else more complex.Vasp + PAW can act as a kind of
reference, and Siesta should give you something comparable.
How close is Siesta from Vasp has to be defined depending onto the
accuracy you are looking for.
It will be much faster than plane waves only for a system made of hundreds
of atoms, but not for a unit cell where plane waves take into account
all symmetries contrary to siesta.
Another complication with lanthanide is 4f electrons - there is a dead
branch of Siesta for doing LDA+U.
Well you can try, it works pretty well indeed.
Le 03/04/2014 19:07, Wei Hu a écrit :
Hi,
How about the SIESTA calculation of transition metal or lanthanide metal oxide
compared with VASP or pwscf? Including computing time and accuracy.
I have found few works about this respect. Why?
Best,
Wei
--
Dr. Wei Hu
Postdoc
Computational Research Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720, USA
Phone: +1-510-541-6034
E-mail: whu@@lbl.gov
Ph.D
Department of Chemical Physics
Hefei National Laboratory for Physical Sciences at the Microscale
University of Science and Technology of China
Hefei, Anhui 230026, P.R.China
Phone: +86-551-63606428
Mobile: +86-159 0560 4040
E-mail: [email protected]
