[Pw_forum] Sn pseudopotential
Hande Ustunel
ustunel at sissa.it
Fri Sep 8 15:11:20 CEST 2006
Dear pwscf users,
Has anyone ever used the pw91 Sn pseudopotential from the web site with
success? I'm failing to verify the experimental lattice constants c and a
for the beta-Sn structure for this pseudopotential and I'm wondering if I'm
making a silly mistake that I can't see. The alpha-Sn lattice constant on
the other hand seems fine and is overestimated by only a 3% difference. I
include my input script to which the input parameters were
nk=4
ecutwfc=50
ecutrho=400
Thank you very much in advance,
Hande
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