The ABINIT Users Mailing List ( CLOSED )

[Alain Jacques <ajs.jacques@gmail.com>]

bond james wrote:
>
>
> hi 2 all,
>  I am new to Abinit user and not very much expert in setting parameters.
> First of all , is there any option so that i can get all the questions
> posted to the forum on my gmail ID ??? Please advice.

You have access to the archives of the forums from your account on
https://listes-2.sipr.ucl.ac.be/abinit.org. Dumping the full archive to
your gmail account would put  quite some stress on your mailbox :-)

>
> Secondly i want to calculate linear and non linear optic properties of
> YVO4. So being a starter i edit the GaAs example (i know that the
> convergance are too low) but first of all i want to see that my input
> files is right or not. Please help.
> I am getting error as
>
> chkneu : ERROR -
>   Initialization of occ, with occopt=   1
>   There are not enough bands to get charge balance right
>  Action : modify input file ...
>   (check the pseudopotential charges, the variable charge,
>   and the declared number of bands, nband)

Try to increase nband or use fband instead - explanations on
http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_1.html
and
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varbas.html#nband

Kind regards,

Alain