<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Lorenzo,<br><br>here are results for the lower energy range. Still doesn't seem to be converging.<br><br>ecut energy energy differnce<br>30 -48.19258627 <br>35 -48.19503183 0.00244556<br>40 -48.197306 0.00227417<br>45 -48.20217820 0.0048722<br><br>thanks<br><br>--- On <b>Thu, 11/6/08, Lorenzo Paulatto <i><paulatto@sissa.it></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left:
5px;">From: Lorenzo Paulatto <paulatto@sissa.it><br>Subject: Re: [Pw_forum] Total energy does not coverge with ecut<br>To: thmason24@yahoo.com, "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Thursday, November 6, 2008, 10:08 AM<br><br><pre>Timothy Mason ha scritto:<br>><br>> Gentlemen,<br>><br>> My structures do not see to be converging with increased ecutwfc. <br>> I'm setting ecutrho to ecutwfc * 12 and using US PP. below is a<br>> table of ecut values vs energies vs difference from previous steps<br>> followed by my input file followed by part of the output file. It<br>> appears to begin to converge and 120 ecut but then jumps at 130 and<br>> then more at 140.<br>><br>Dear Timothy,<br>these are ridiculous cutoff energy for ultrasoft pseudopotentials - they<br>are very high for norm-conserving too! I suspect the presence of a<br>high-energy ghost-state in one of the pseudopotential; these kind
of<br>states aren't usually harmful but can suddenly pop-up under some<br>specifics conditions like high pressure or very high cutoff.<br><br>What is happening when you try some reasonable cutoff in the 20-50 Ry range?<br><br>regards<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: http://people.sissa.it/~paulatto/<br><br>Due to budget cuts approved by Italian Minister of Finance and Italian<br>Minister "for" Education, University and Research this may be the<br>last<br>email you receive from me.<br><br>Please send any future correspondence, possibly via pigeon, to<br>mr. Lorenzo Paulatto<br>under Roiano Railway Bridge - Pillar 2<br>34136, Trieste<br><br>Donations in food, coins, booze and processor time are warmly welcome.<br><br><br><br></pre></blockquote></td></tr></table>