[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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: lattice_constant_white_tin.sh
Type: application/x-sh
Size: 1227 bytes
Desc: 
Url : /pipermail/attachments/20060908/135c951e/attachment.sh 


More information about the Pw_forum mailing list