[Pw_forum] Convergence problem in Si slab structure

[Robert Hembree]

I would start by putting in the correct mass for Si on line 26 of your input file. I might also suggest using a different pseudopotential depending on what properties you are looking at. 

 

Robert Hembree

Quantum Theory project

 

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of reza vatan
Sent: Tuesday, May 12, 2015 8:41 PM
To: PWSCF Forum
Subject: [Pw_forum] Convergence problem in Si slab structure

 

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/20150512/0bc82c16/attachment.html>