<div dir="rtl"><div dir="ltr">Thanks LDM and FT</div><div dir="ltr">I'm repeating these calculations for Nd adding cc 0.001</div><div dir="ltr">Victor</div></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:02 מאת <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<br>
<br>
If :DIS at the end of the calculation is in the<br>
range 0.006-0.2, then it's huge. Do the calculations<br>
with "-cc 0.0001".<br>
<br>
FT<br>
<br>
On Thursday 2019-01-17 21:19, Victor Zenou wrote:<br>
<br>
>Date: Thu, 17 Jan 2019 21:19:31<br>
>From: Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] proper k-points for Nd<br>
><br>
>Dear Lauri<br>
>Thanks for your answer<br>
>I used only energy convergence criteria (10^-4). Still the charge convergence was between 0.006 and 0.2 e.<br>
>The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed to 5.4 which is much lower than 6.856. Usually large RMT is preferred to make the<br>
>calculations as fast as possible. I plan to check a phases in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.<br>
>Victor<br>
><br>
><br>
><br>
>בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>>:<br>
> With such large RMT you certainly need HDLO for Nd, perhaps both d & f. I would not want to use such large RMTs.<br>
><br>
>Have you checked that the charge convergence is good? <br>
><br>
>_____<br>
>Professor Laurence Marks<br>
>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
><br>
>On Thu, Jan 17, 2019, 03:04 Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a> wrote:<br>
> Hi<br>
>Here is updated question:<br>
><br>
>Dear Wien2k users<br>
><br>
>I'm using wien2k version 17.1 installed on Ubunto 18.04.<br>
><br>
>I need to calculate the enthalpy of formation of few intermetallic phases that include Nd. For that element I used RMT=2.7 a.u. and RMT*Kmax=8.5 for<br>
>spin-polarization calculations via GGA-PBE. I didn't try spin-orbit coupling. Yet.<br>
><br>
>The first stage is to choose proper k-points, which will give accurate results (I used 1x10^-4 Ryd for energy convergence) on one hand, but on the<br>
>other hand won't be expensive in terms of computing time.<br>
><br>
>I noticed that there are large energy fluctuations (1x10^-2 Ryd; which are 2 order of magnitude higher than the energy accuracy (defined by<br>
>convergence criterion), even when I went to 15,000 k-points. Here is a list of energy as function of k-points:<br>
><br>
>K-points IBZ E [Ryd]<br>
><br>
> 100 8 -77040.4692<br>
><br>
> 500 38 -77040.4780<br>
><br>
>1000 81 -77040.5062<br>
><br>
>2000 120 -77040.5061<br>
><br>
>3000 208 -77040.4391<br>
><br>
>4000 244 -77040.4699<br>
><br>
>5000 280 -77040.4878<br>
><br>
>7500 455 -77040.4707<br>
><br>
>10000 540 -77040.4881<br>
><br>
>15000 840 -77040.4694<br>
><br>
> <br>
><br>
>I would be happy to get an idea what could have gone wrong.<br>
><br>
>Best regards, Victor<br>
><br>
><br>
><br>
>בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a>>:<br>
><br>
> Dear Wien2k users<br>
><br>
> I'm using wien2k version 17.1 installed on Ubunto 18.04.<br>
><br>
> As a part of investigation of intermetallic phases in Al-Ti-Nd system, I need to calculate the enthalpy of formation of few phases in<br>
> that system. For that purpose, I start calculating enthalpy (equal to energy at 0K) for each element and phase at their optimal relaxed<br>
> state. I used spin-polarization calculations. (GGA-PBE) As advised in Wien2k website I used the same RMT for each elements: 2.3, 2.5<br>
> and 2.7 a.u. for Al, Ti and Nd, respectively. Also proper RMT*Kmax (7.5 to Ti, 8.5 to Nd and 7.0 for the rest).<br>
><br>
> The first stage is to choose proper k-points, which give you accurate results (I used 1x10^-4 Ryd for energy convergence) on one hand,<br>
> but also some save computing time.<br>
><br>
> The calculation for all elements and phases went OK, but Nd. From certain k-points the energy fluctuated between 2 values (differed by<br>
> 1x10^-2). Attach a list of energy as function of k-points:<br>
><br>
> K-points IBZ E [Ryd]<br>
><br>
> 100 8 -77040.4692<br>
><br>
> 500 38 -77040.4780<br>
><br>
> 1000 81 -77040.5062<br>
><br>
> 2000 120 -77040.5061<br>
><br>
> 3000 208 -77040.4391<br>
><br>
> 4000 244 -77040.4699<br>
><br>
> 5000 280 -77040.4878<br>
><br>
> 7500 455 -77040.4707<br>
><br>
> 10000 540 -77040.4881<br>
><br>
> 15000 840 -77040.4694<br>
><br>
> <br>
><br>
> I tried to get smart and did volume optimization using 4000 k-points, later 5000 k-points. I got strange results.<br>
><br>
> I would be happy to get an idea what could have gone wrong.<br>
><br>
> I didn't try spin-orbit coupling<br>
><br>
> Best regards, Victor <br>
><br>
> <br>
><br>
> <br>
><br>
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</blockquote></div>