ABINIT Discussion Forums

Hi, I am new to abinit and would like to use Teter "extended norm-conserving" pseudopotentials for calculations of some ferroelectric oxides.
I couldn't find Sn in the database and want to generate a homemade PP. The question is: is there any program support this kind of pseudopotentials?

Try APE - program at http://www.tddft.org/programs/APE/, doc available at http://www.tddft.org/programs/APE/sites/default/files/ape-1.1.0.pdf

Kind regards,

Alain

Is the "MRPP" option of APE (multi-reference pseudopotential) the same as Teter norm-conserving? Or is it one of the other schemes? It would be VERY useful to generate Teter pseudopotentials for norm-conserving calculations, when I used the Teter ones from the web site for lead oxides (for example) I got really excellent results, but there are very few elements represented on the abinit table in the Teter form.

Thanks for your reply!
I've just read the APE's manual and found only MRPP scheme. Is it the same scheme as Teter extended norm-conserving?

My impression from the documentation is that MRPP is NOT the same as Teter extended norm conserving. Can someone else confirm or deny? Can anyone comment on the performance similarity or lack thereof of MRPP and Teter?

I guess MR is short for M. Rappe and it's the scheme used in OPIUM.

No, MRPP is short for "multi-reference pseudopotential" and as far as I can tell refers to the inclusion of the effect of semicore states in a clever way that doesn't simply increase the number of electrons in the calculation. But I still don't think it's the same as the Teter extended norm-conserving method.