The ABINIT Users Mailing List ( CLOSED )

[<yx_pxmu@163.com>]

Dear professor:
i  am  a greener 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