Hello all,
I used Siesta to calculate the Si3N4 alpha & beta, but after putting the
well known coordinate of both the some forces on atoms are too high (50 ev/Ang)
I used the standard pseudopotentials and basis (DZP) for Si and N ( which
are available on home page).
Does any body have experience with this systems and have the proper basis
and pseudopotentials for them, or can anybody expalin why should the forces be
so high?( I used a plane wave code and put the same coordinate in it but the
forces are too much smaller).
Unfortunatly there is just one GGA pseudo potential for N on the home page.
Doses anybody have the LDA pseudo potential for N?
Best regards,
Ebrahim,
