The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

It may be interesting ...
Yeah, the attachment of the input file would be fine for the readers to 
grasp (not to guess) what you are doing. It might help for someone to 
give information relevant to your case.

Regards,
Masayoshi

On 2003.10.8, at 03:00 Asia/Tokyo, ilyes.hamdi@fst.rnu.tn wrote:

> Dear abinit users
>
> I'm a PHD student and a beginner user of abinit.
> I'm working with 4.1.3 version, while trying RF calculation (phonon 
> and electric perturbation)on some semiconductors with d electrons 
> i'got this warning(more than 700 times):
> cgwf3 : warning
> New trial energy at line (some line)=
>                is higher than former.
>
> it seems that this routine (cgwf3.f) is used for updating the single 
> wavefunction, i've found lines in the routine that generate this 
> warning.
>
> I want to know if any users have this warning, if it alter the 
> calcultion accuracy and what can i do to avoid such a problem?
>
> PS:if more details are needed i can send my input file.
>
> thanks for your help.