[Pw_forum] Convergence problem in Si slab structure

reza vatan rezavatan64 at gmail.com
Wed May 13 02:41:20 CEST 2015


Dear QE users,

I'm trying to optimize a Silicon slab structure with 13 atomic layers in
each slab (attached file), but so far I have no success in optimizing
because of convergence problem in SCF cycle. Does any one know who I can
fix the problem.

Many thanks,
Reza
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150512/dd909a27/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si-rel.in
Type: application/octet-stream
Size: 1745 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150512/dd909a27/attachment.obj>


More information about the users mailing list