The ABINIT Users Mailing List ( CLOSED )

["Amancherla, Sundar \(Research\)" <Sundar.Amancherla@geind.ge.com>]

I have a question on the response calculations of Ferro-Electric oxides
in a homogeneous electric field -

- The tutorial example describes how to calculate the phonon modes in a
perturbation using an electric field. I would like to calculate the
atomic displacements as a result of the application of the electric
field, i.e. the resultant structure in addition to the phonons.

I would appreciate it very much if the abinitioneers can throw light on
this.

Thanks very much.

Best Regards,
--
  Sundar Amancherla (Aman)


> -----Original Message-----
> From: Aldo Humberto Romero [mailto:ahromero@bethe.fis.puc.cl]
> Sent: Friday, October 17, 2003 2:38 AM
> To: forum@abinit.org
> Subject: [abinit-forum] V and Y pseudos
> 
> 
> 
> Dear Abinit users,
> 
> I have been trying to do an electronic calculation of YVO4 by using
> LDA pseudos but the error in the lattice parameter is more than 7 %.
> Does anybody know good pseudos for Y and V?...or at least a reference
> that I can look at?
> 
> Thanks in advance
> 
> --------------------------------------------------------------
> -----------
> Dr. Aldo Humberto Romero          
> IPICyT
> Advanced Materials Department
> Av. Venustiano Carranza 2425-A,
> 78270 San Luis Potosi, SLP, Mexico
> 
> email:  aldo@ipicyt.edu.mx
> Phone:  (52)-444-8-33-54-11
> Fax:    (52)-444-8-33-54-12
> http://www.ipicyt.edu.mx/
>