ABINIT Discussion Forums

Hi,

I am a new abinit user. I have 4 Silicon atoms and 1 Pd atom forming a tetrahedron. I am trying to figure out the bond length between Si & Pd by varying the distance between 2 atoms (1 Si & 1 Pd) only out of all 5 atoms. Is it possible? I know if there were only 2 atoms (1 Si and 1 Pd), it would have been possible just like tutorial-1. Can anyone give me a hint?

My atom positions (in Angstrom unit):

Si 5.4307000000 0.0000000000 0.0000000000
Si 5.4307000000 2.7153500000 2.7153500000
Si 2.7153500000 2.7153500000 0.0000000000
Si 4.0730250000 1.3576750000 1.3576750000
Pd 2.7153500000 0.0000000000 2.7153500000

Say, I want to vary distance between Si atom at (4.0730250000, 1.3576750000, 1.3576750000) and the Pd atom.

Regards,
Mawla

Dear Mawla,

Well, this is more a geometry question rather than abinit.
I don't think you can change one Pd-Si distance without changing the other Pd-Si distances or the Si-Si distances in the same time. So, you will have to choose which one of these suits you the most. The pyramid volume will change accordingly.

Best regards,

Igor