[Pw_forum] Convergence problem in Si slab structure

Robert Hembree hembreerofphysics at gmail.com
Wed May 13 05:54:56 CEST 2015

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,


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