[Pw_forum] Generating VBC pseudo of Mg with ld1?
merlin meheut
meheut at impmc.jussieu.fr
Wed Jun 25 03:16:47 CEST 2008
Dear PWSCF users,
I would like to use the best-possible Mg pseudopotential, and had been
a bit disappointed by those I have generated so far. Looking at the
litterature, I realized that a pseudopotential generated using
Von-Barth Car scheme gave pretty good results in LDA (actually, this
is the Mg.pz-n-vbc.UPF pseudo on PWscf webpage). I would like to try a
similar approach with PBE functional.
I don't know if it is possible to use this scheme with ld1.x.
If it is I did not find how.
Apparently, on O-sesame webpage it is mentioned that this possibility
is "temporarily removed". Is there a way to get old versions of ld1
code that do it? Or is there a more recent scheme doing things
similarly?
Thank you in advance for any hints,
Regards,
Merlin
Merlin Meheut
24 rue de la division Leclerc
92140 CLAMART
06 82 17 42 55
01 44 27 75 03
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