ABINIT Discussion Forums

Dear all,

I need pseudopotential for deuterium. One can use the pseudopotential for hydrogen since both H and D has one valence electron, but how can I change the mass of D by factor of 2? I have checked the input variables and found no parameter corresponding to mass of nucleus.

Best regards,
Yaroslav

It seems to me, I solved this problem. I used the pseudopotential for hydrogen H, but the mass of deuterium (2.0141) was indicated directly by means of parameter amu, namely in all input files I inserted the line concerning amu of all constituents atoms.

znucl 55 15 8 1 # Here, 55 is Cs, 15 is P, 8 is O, 1 is D.

amu 1.32905430E+02 3.09737620E+01 1.59994000E+01 2.01410178E+00

The sequence of atoms in line znucl MUST correspond to the sequence of atoms in the line amu.

The calculated phonon spectrum of CsD2PO4 (amu 2.0141) reasonably differs from the corresponding spectrum of CsH2PO4 (amu 1.079).

That's all.
Yaroslav