The ABINIT Users Mailing List ( CLOSED )

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

Dear users,

Could anyone of you please let me know how I can create a slab for surface 
energy calculations... I am interested in Al2O3.

Thanks very much.

Best Regards,
--
  Aman



> -----Original Message-----
> From: Masayoshi Mikami [mailto:mmikami@yk.rim.or.jp]
> Sent: Wednesday, May 05, 2004 7:28 AM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] dynamical matrix was incomplete YVO4
> 
> 
> Dear Aldo,
> 
> After skimming your input, I noticed :
>   rfdir2   1 0 0
>   rfdir3   1 0 0
> 
> Your system does not have high-symmetry (cubic), 
> so you might want to try with 
>   rfdir2   1 1 1
>   rfdir3   1 1 1
> 
> You also might want to insert a dataset to 
> switch "kptopt 1" to "kptopt 2". 
> Kindly take a look at test cases in ABINIT,
> e.g. Test_v2/t30.in (I mean DATASET 2) ...
> 
> Best wishes & Good continuation,
> Masayoshi
> 
> 
> From: Aldo Humberto Romero <ahromero@bethe.fis.puc.cl>
> Subject: [abinit-forum] dynamical matrix was incomplete YVO4
> Date: Tue, 4 May 2004 16:20:10 -0400 (CLT)
> Message-ID: 
> <Pine.LNX.4.21.0405041616140.12656-201000@bethe.fis.puc.cl>
> 
> > 
> > Dear Abinit users
> > 
> > Aftger a good cell parameter optimization I have tried to
> > calcuylate Phonons at Gamma point of my YVO4 system but after
> > chaging several of the parameters I do not get convergence.
> > The program complains that:
> > 
> >  chkph3 : WARNING -
> >   The dynamical matrix was incomplete : phonon frequencies 
> may be wrong
> > ...
> > 
> > The phonon frequencies I am getting are really off
> > from the experiment... can somebody give me a hint?. I am including
> > the input and output file.
> > 
> > Thanks in advance
> > 
> > -aldo.
> > 
> > 
> --------------------------------------------------------------
> -----------
> > 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/
>