The ABINIT Users Mailing List ( CLOSED )

[liuyudong97@mails.tsinghua.edu.cn]

Dear all:
1)I wish to get the stastic electronic potential, which consists of the 
potential from the ions and the Hatree potential.
Abinit can give the Hatree potentital by "prtvh" command. Then how to get the 
potential from the ions?

2)Again, can anyone tell me how to release the atom, and meanwhile 
constrainting its freedom degree by constraint equation? 
Such as: X(i)+Y(i)+Z(i)=0.5
where X,Y and Z is respectively the relative coordinates of relaxed atom "i", 
"i" is the index of relaxed atom.

3)Finally, Can anyone recommand a literature about the doping study by 
supercell approach?

Thank you very much

Yudong Liu