<html><body><div style="font-family: times new roman, new york, times, serif; font-size: 12pt; color: #000000"><div><div>Dear Mitul Mundra</div><div><div>Use electron_maxstep > 100, </div><div>(100 is Defult )</div></div></div><div><br></div><hr id="zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt;"><b>From: </b>"Mitul Mundra" <mitulm@iitk.ac.in><br><b>To: </b>"PWSCF Forum" <pw_forum@pwscf.org><br><b>Sent: </b>Tuesday, March 4, 2014 11:03:15 PM<br><b>Subject: </b>[Pw_forum] Convergence problem for relax calculation<br><div><br></div><div dir="ltr">Dear QE users,<div><br></div><div>I am a beginner in electronic structure calculations and I have been trying to do relax calculations for my system. The input and output files are attached along with this mail. My calculations are not converging and I have tried a number of changes discussed on our forum earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I have also increased ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. But all my efforts have been futile till now. I would be extremely thankful if anyone could suggest me something which can help my calculations converge. </div>
<div><br></div><div>Thanks</div><div>Mitul Mundra</div><div>Final year Dual Degree Student</div><div>Department of Chemical Engineering</div><div>IIT Kanpur</div></div>
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