<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"><html><head><meta name="qrichtext" content="1" /><style type="text/css">p, li { white-space: pre-wrap; }</style></head><body style=" font-family:'Sans Serif'; font-size:14pt; font-weight:400; font-style:normal;">On 2009/03/21 Saturday 23:53:40 artee sharma wrote:<br />> Dear Stefano.<br />> thanks for reply. my conv_thr in input file is 1.0e-5? i have a large<br />1e-8 or lower should be better for relaxation<br />> system, takes too much time to convarage, so kept it low. Shall i decrease<br />> it by further one order?<br />> latest output is showing:<br />> Total force = 0.023049 Total SCF correction = 0.002483<br />> so i think my system has not converged yet, force is high.<br />I think so. <br />Since your system is a large one, maybe your should optimize it via common MD before SCF calculation.<br /><br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p></body></html>