The ABINIT Users Mailing List ( CLOSED )

[Aldo Humberto Romero <ahromero@bethe.fis.puc.cl>]

Dear Ab init users,

I have been trying to do a calculation for YVO4 (with a cell very
similar to the Zircon structure, just published in PRB vol 63, 104305)
but using LDA and TM pseudo I am getting an error on the lattice parametrs
of almost 6%, which of course is unaceptable. I have changed the cutoff
(from
30Ry to 60Ry) and the situation get worst.. K point is not an issue
(I have used a Monkhorst-Pack mesh of 4x4x4  and 5x5x5 and the diffference
is less than 1 meV in the total energy...

Any avice? something I should be aware of with respect to this
system?.

Thanks in advance!

-aldo.


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Prof. Aldo Humberto Romero          
IPICyT
Advanced Materials Department
Av. Venustiano Carranza 2425-A,
78270 San Luis Potosi, SLP, Mexico

email:  aldo@ipicyt.edu.mx
Phone:  (52)-444-8-33-54-11
Fax:    (52)-444-8-33-54-12
http://www.ipicyt.edu.mx/