[Pw_forum] a question about LDA+U

[rjxiao]

Dear Matteo Cococcioni,

Thank you for your reminding me to check the position of atoms. I have checked it carefully,but I am sorry that I can not agree with you.Does it because we choose different primitive cell? What I choose is the cell with lattic parameter of 5.30559 angstrom, and the angle between two lattic vector is 33.5573 degree. How about the primitive cell that you have chosen? If they are different, I can try that one.I am really thank you because I learn much from your thesie.


Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences