<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I have not attempted your suggestion however I did trade out the PSPS with different PSPSs. I'm now using <br><br> Li.pz-n-vbc.UPF<br> N.pbe-rrkjus.UPF<br> H.pbe-rrkjus.UPF<br><br>and they seem to converge nicely.<br><br>is there problem with the ones I was using? here they are for reference<br><br>Li 6.941000 Li.pbe-n-van.UPF<br>N 14.006740 N.pbe-van_ak.UPF<br>H 1.007940 H.pbe-van_ak.UPF<br><br>I'm not sure of the best way to select them from the website.<br><br>thanks for the help.<br><br><br><br><br><br><br><br>--- On <b>Thu, 11/6/08, prasenjit.jnc@gmail.com <i><prasenjit.jnc@gmail.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: prasenjit.jnc@gmail.com <prasenjit.jnc@gmail.com><br>Subject: Re: Re: [Pw_forum] Total energy does not
coverge with ecut<br>To: "Timothy Mason" <thmason24@yahoo.com>, "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Thursday, November 6, 2008, 4:10 PM<br><br><div id="yiv992991741">Sometimes it is also difficult to converge the total energy. So usually it is better to check the convergence of the quantity you are interested in.<br><br>But anyway it is really strange that total energy doesn't converge at such abnormally high cut off values.<br><br>Did you test the pseudopotentials individually?? For eg. did you try calculating the bond lengths of say a nitrogen molecule & see how the results are??<br><br>With regards,<br><br>Prasenjit.<br><br>On Nov 6, 2008 5:45pm, Timothy Mason <thmason24@yahoo.com> wrote:<br>> 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 Thu, 11/6/08, Lorenzo Paulatto paulatto@sissa.it> wrote:<br>> 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>> 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<br>> 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>></div></blockquote></td></tr></table>