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
How to vary distance between two atoms out of many
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ilukacevic
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Re: How to vary distance between two atoms out of many
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
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