The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Which pseudopotentials are you using? If you use PAW you will very
likely be able to use much lower cutoffs to get the same accuracy.

On Tue, Mar 31, 2009 at 5:25 AM,  <yx_pxmu@163.com> wrote:
> Dear professor:
> i  am  a gpreener for abinit, but  i  find  abinit  is a great  scientific
> software , thanks  for your pemanent  efforts!
> i  want  to  consult you  a  technique question:
> how to get the ecut  for transition metal oxides?
> [when  i  try to test  ecut using abinit  ,vasp  or other  softwares, i  
> found
> it's  hard  to get  my expected  accuracy  until  quite  large  ecut . For
> example ,
> when  i  try  to  caculate  VO2  system  ,which  is  a phase  transition
> material   by  temprature,  it  needs  ecut 33H  to get  the  accuracy  to
> mev:
>    etotal1  -2.0884921483E+02 H   (25 H)
>    etotal2  -2.0885398567E+02  H  (27 H)
>    etotal3  -2.0885664592E+02   H (29 H)
>    etotal4  -2.0885772470E+02   H (31 H )
>    etotal5  -2.0885796172E+02   H  (33 H )
> can   you  give  some  lead  ?
> thanks  a lot!
>
> yuanxun
>



-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca