The ABINIT Users Mailing List ( CLOSED )

[Tanaka Yoshikazu <ytanaka@postman.riken.jp>]

Dear Xavier,

Thank you for your kind suggestion.
I will try by myself.

Yoshikazu

> - ecut  6    is likely much too low (for Vanadium, I guess you need  
> at least 25 - remember convergence studies are up to the user)
> - toldfe 1.0d-6 is likely too large for converged forces, and the use  
> of toldfe is not recommended for structural optimization.
>   Use toldff or tolvrs instead, e.g. with a value  toldff 1.0d-6
> 
> May be there are other problems ...
> Xavier

-- 
Tanaka Yoshikazu, SPring-8/RIKEN
Mikazuki, Sayo, Hyogo 679-5148,
Portable Phone +81-7915-8-0802-0-3347,
Fax            +81-7915-8-2923
email          ytanaka@postman.riken.jp