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["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Hi Adam

it is very hard to answer your question without having more info
but at least I can tell you that by increasing the unit cell you
need to decrease the number of K-points accordingly.

regards

-aldo.


-> Hi forum,
->
->  I have a question regarding the length of time a certain supercell
-> calculation
-> will take that I was hoping someone could help me with. For starters, I
-> used
-> abinis to optimize the geometry of a unit cell (acell 7.3 7.3 17.9)
-> containing
-> eight atoms, and the calculation took about a day. Next, I created a
-> supercell
-> with twice the acell value and 65 (64 plus one dopant) atoms. This
-> calculation
-> is still running and I was wondering how long it will take, and/or how to
-> estimate in general the scaling with the number of atoms in a supercell
-> calculation. Both calculations have the same fixed ecut=50, and 18 kpts. I
-> can
-> also send the input files if that would be helpful. Thank you very much in
-> advance. Cheers,
->
-> Adam
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero