The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

On the other hand, if you happen to use HGH or GTH pseudopotentials
with semicore electrons you may eventually need ecuts of the order of
100 Hartrees for transition metals.


On Tue, Mar 31, 2009 at 10:46 AM, Josef Zwanziger <jzwanzig@gmail.com> wrote:
> 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
>
>



-- 
Pierre-Matthieu Anglade