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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'>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. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'>Robert Hembree<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'>Quantum Theory project<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span></b><span style='font-size:11.0pt;font-family:"Calibri",sans-serif'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>reza vatan<br><b>Sent:</b> Tuesday, May 12, 2015 8:41 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> [Pw_forum] Convergence problem in Si slab structure<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><div><div><div><div><p class=MsoNormal style='margin-bottom:12.0pt;line-height:107%'>Dear QE users,<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt;line-height:107%'>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.<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:8.0pt;line-height:107%'>Many thanks,<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:8.0pt;line-height:107%'>Reza <o:p></o:p></p></div></div></body></html>