The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

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/