[Pw_forum] HgTe

[Kucukbenli Emine]

Dear Sara, Dear all,

Some time ago, we have generated and tested the latest pslibrary pseudopotentials (v0.3)
http://theossrv1/index.php?n=Main.Links

There you can download the already generated pseudopotential files for a variety of XC functionals,
but more importantly, you can get a feel of how they perform
compared to VASP and WIEN2K, an all electron code.
http://theossrv1/uploads/Main/Links/EOS_parameters_v3.pdf
http://theossrv1/uploads/Main/Links/Delta_v3a.pdf


The test is performed on the equation of states parameters obtained by each pseudopotential,
More information on the "Delta Factor" test can be found here:
http://arxiv.org/abs/1204.2733
and
a comparison between several pseudo libraries and codes,
including FHI pseudos can be found here:
http://molmod.ugent.be/DeltaCodesDFT

Note that the <delta> for Pslibrary is approx 1.6 meV/atom

Best,
emine kucukbenli, postdoc at theos, epfl, switzerland

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