The ABINIT Users Mailing List ( CLOSED )

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

Dear Kwan-Woo Lee,

Kwan-Woo Lee wrote:
> Dear all,
>
> I got some results about LiBC from ABINT main code and IFC code.
> But two results are different?
>
> At Gamma point,  I got the phonon frequencies by using main code with
> homogenous Electric perturbation. (e.g., for 001 -direction)

To complement the informations given by Mikami-san :
- the results obtained straight in ABINIT are "without refinement"
 related to the charge neutrality sum rule and the acoustic sum rule
- (I should do some checking of this) it is possible to obtain exactly
 the same results in the DDB
 analysis by IFC than in the output of ABINIT. However IFC is more powerful,
 and the default behaviour is not the same as in ABINIT. You have to play
 a bit with the input variables of IFC to recover this behaviour.

Well, it would be interesting to document this, I guess ... It is confusing 
...

So, could you try to do some work along these directions
(or has somebody the adequate files to share ?!). If you
do not succeed, then you should send the DDB to the forum, and the 
accompanying
input file for IFC. When somebody will have the time, he/she might
have a look at it ...

Good continuation,
Xavier