About exteral pressure and DOS
Posted: Tue Jun 28, 2005 12:59 am
Dear:
when I use vasp, I met some question. First, I want to calculate the energy when exteral pressure is 0KB. I added PSTRESS = 0, but it was not right. Second,when I calculate the DOS of compound AB, how can I only get the DOS about B and A, respectively?
Thanks
when I use vasp, I met some question. First, I want to calculate the energy when exteral pressure is 0KB. I added PSTRESS = 0, but it was not right. Second,when I calculate the DOS of compound AB, how can I only get the DOS about B and A, respectively?
Thanks