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abinit / pseudo_dojo

Python framework for generating and validating pseudo potentials
http://www.pseudo-dojo.org/
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recpot format? (CASTEP & ONETEP) #108

Open mkrompiec opened 6 years ago

mkrompiec commented 6 years ago

Hi, would it be possible to generate files in .recpot format, native to CASTEP and ONETEP? OPIUM does recpot, but Rappe's group library has much smaller element coverage...

gmatteo commented 6 years ago

Hi,

At present, the pseudopotential generator can produce pseudos in the psp8, upf2 and psml format.

I see two possible solutions.

  1. Add support for the recpot format to the oncpsp code so that one can use the pseudo-dojo input files to generate recpot files.

  2. Interface CASTEP and ONETEP with the libPSML library to read pseudopotentials in the PSML format. In this case, one can immediately reuse the psml files available on our website

mkrompiec commented 6 years ago

Solution 1 would be ideal :)

gmatteo commented 6 years ago

In my experience, both solutions require the participation of an expert-user or a developer of the ab-initio code you want to support.

If you opt for solution 1 you need someone who knows the specifications of the recpot format and how to convert the internal representation in oncvsp to the final format taking the different cases into account (scalar-relativistic, fully-relativistic with SOC, model core charge, XC functional). Besides I would suggest to contact Don Hamann before starting to work on a new converter in oncvpsp.

Solution 2 is the one that, in my opinion, will pay more in the long-term because developers can focus on a single format and users can employ different codes and different basis sets without having to deal with different formats.