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abinit / pseudo_dojo

Python framework for generating and validating pseudo potentials
http://www.pseudo-dojo.org/
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There is no pseudopotential for carbon in the LDA set #94

Closed xavierandrade closed 6 years ago

xavierandrade commented 6 years ago

Since carbon is kind of an important element (ask an organic chemist), it is somewhat confusing that is missing from the LDA set.

Is there a fundamental problem? As a workaround, is it possible to use the v0.3 file, or does it have some issues?

Thanks!

setten commented 6 years ago

Dear Xavier,

We still have some issues with the tests on the LDA potentials for elements that crystalize pferomagnetically.

carbon is there however both on git:

https://github.com/abinit/pseudo_dojo/tree/master/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/C

and on the pseudo-dojo.org http://pseudo-dojo.org/ website

please let me know if this solves you problem, Best regards, Michiel van Setten

On 25 Apr 2018, at 02:27, Xavier Andrade notifications@github.com wrote:

Since carbon is kind of an important element (ask an organic chemist), it is somewhat confusing that is missing from the LDA set.

Is there a fundamental problem? As a workaround, is it possible to use the v0.3 file, or does it have some issues?

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/abinit/pseudo_dojo/issues/94, or mute the thread https://github.com/notifications/unsubscribe-auth/AF0i-MPc_VzZ1e_UsEjcvKF5uF3agjT1ks5tr8LmgaJpZM4TinJ4.

xavierandrade commented 6 years ago

It does. Thanks and keep up the good work.