The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Dear Xavier,

On Sat, 3 Feb 2007, Xavier Gonze wrote:

> In earlier versions of ABINIT you could not use ecutsm for response-function 
> calculations.
> For several versions now (two-three years ?) you can use ecutsm . See 
> tests/v2#96,97,98 .
> If the documentation still says that you cannot use ecutsm for phonon, then 
> it is erroneous.
> In this case, could you transmit in which file you saw this (thanks for your 
> help !).

thank you for your answer. That makes my calculations much easier.

I saw it in the online-documentation for ecutsm, where it says that
there are problems regarding the second derivative of the total energy.

Maybe the description for another input variable, dilatmx, is 
outdated at this place.
It says there that dilatmx should be 1 for RF
but it is \=1 in some of the tests you mentioned (tests/v2#96,97,98).


Best regards

Marcel