The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear "XD".

To avoid miscommunication, please cite here
the paper/information source about the crystal structure.
In ABINIT, there are some keywords,
spgroup, spgaxor, spgorig, brvltt for the setting of unit cell:
http://www.abinit.org/Infos_v5.3/users/spgrdefinition.html
http://www.abinit.org/Infos_v5.3/users/spgrdescription.html

For sure, put "prtgeo" to see whether the bond lengths etc. are OK.

The above things are my way to check the input geometry.

Then, just for sure again, please check the consistency
between GGA parameter in Pseudopotentials and
GGA in ABINIT input file. (BTW, in your first mail, "ixc" is commented.)

The other possibility is ... bad GGA pseudopotentials ?
Did you make them ? or just retrieve them from the ABINIT web page ?

Regards,
Masayoshi

On 2007/05/14, at 21:31, xd0533@163.com wrote:

> Dear Masayoshi,
>  Thank you for your answer.First, I use acell in Bohr.Second, I get  
> xred from ICSD.I am sure the structure(monoclinic) is correct. The  
> distance between Gd and Ta is correct,not close.I avoid tje  
> mistakes you said referred.Thank you all the same.