The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Santosh Bobade,

In order for us to understand what you are doing,
you should send us the COMPLETE input files, not only
selected parts : not only we can look at them,
but we can run them, and see exactly
what is going wrong in your input file ...
One input file is quite small, and all the information
(except pseudopotentials, but this is not a problem)
is contained in it.

Thanks in advance,
Xavier Gonze





santosh_bobade@yahoo.com wrote:
> Dear Abinit user
>
> I am trying to know more about code so that it can be really 
> exploited for. while doing this I am trying to run some response function
> calculation for BaTiO3 to find out whether I can match mine with reported value.  
> Here is detail what exactly the Problem is
>
> spgroup 123 
>                   
> Ba 0.0 0 0 0.0                    Ba 0.0 0 0 0.0
> Ti 0.5 0.5 0.5                    Ti 0.5 0.5 0.5
> O1 0.5 0.5 0.0                    O1 0.5 0.5 0.0
> O2 0.5 0.0 0.5                    O2 0.5 0.0 0.5
>                                   O3 0.0 0.5 0.5
>
> natom 4                            natom 5
> typat 1 2 3 3                      typat 1 2 3 3 3 
> ETOT -55.*****                    -68.******
> ecut 40
> kptopt 1                           kptopt 1
> nkpt 10                            nkpt 10
> kptrlen 45                         kptrlen 45
> In both cases lattice constants are same. and other inputs are also same.
> The difference is in first case I used spacegroup and in later atomic 
> cordinates
> are explicitely provided.
>
> Now what I found the Total Energy is different although the case in which 
> coordinates were input, predicts same space group ie 123.
>
> The only thing that bothers me the energy difference  
> i used a=b=3.98, c=4.03 and ecut =40 for both run
> can anybody throw light on this aspect?
>
> Now I think, This will make my case.
> Thank for reply.
>
> With Regards
> Santosh Bobade