[QE-users] full relativistic calculation.

eitan eidelstein eitan.eidelstein at gmail.com
Mon Dec 21 15:59:48 CET 2020


hello,
I would like to figure out what "kind" of full relativistic calculation is
being using in QE and the atomic pseudopotential generator in the sense of
the recent paper REHN, WILLS, BATTELLE, AND MATTSSON PHYSICAL REVIEW B 101,
085114 (2020) (to be more specific Fig.1 there and I understand that QE is
not FP-LMTO).
According to that paper the combination of SR and SO can give
completely way off results which do not fall between SR and full Dirac
calculations.
I believe this is related to the expertise of  Andrea Dal Corso.
Any comment will be appreciated.
Thanks in advance,
Eitan Eidelstein.
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