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-boun...@pwscf.org [mailto:pw_forum-boun...@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
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