Hello SIESTA users,
I tested pseudopotentials for Mg and O recovered from the site
https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-intro.html
But when I try to calculate the enthalpy of formation of crystalline MgO, the
result is far from the reference
Thanks for bringing this to the attention of the community!
Den ons. 17. jun. 2020 kl. 22.06 skrev I. Camps :
> Dear SIESTers,
>
> I would like to invite you to visit the Materials Modeling Stack Exchange
> forum (in public beta).
>
> The site is dedicated for those interested in building a commu
Hello everyone,
I hope everyone is doing well.
I was trying to set up psml enabled SIESTA but the installation of
esl-bundle is giving very much problem.
Every time I try to compile esl-bundle, elpa and libvdwxc does not work. I
even used standalone elpa but it still doesn't work, the problem was a
