<div dir="rtl"><h3 style="line-height:15pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin-right:0in;margin-left:0in;font-size:13.5pt;font-family:"Times New Roman",serif"><span style="font-size:12pt;letter-spacing:0.25pt;font-weight:normal">Thanks Peter</span></h3>
<h3 style="line-height:15pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin-right:0in;margin-left:0in;font-size:13.5pt;font-family:"Times New Roman",serif"><span style="font-size:12pt;letter-spacing:0.25pt;font-weight:normal">The calculation was terminated for me
when energy convergence was achieved. As a default I used 240 instead of 40
cycles. I'm repeating the few of these calculations with charge convergence
0.001. When I get sense of it, I will try </span><span style="font-size:12pt;font-weight:normal">HDLOs as LDM suggested</span><span style="font-size:12pt;letter-spacing:0.25pt;font-weight:normal">.</span></h3>
<h3 style="line-height:15pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin-right:0in;margin-left:0in;font-size:13.5pt;font-family:"Times New Roman",serif"><span style="font-size:12pt;letter-spacing:0.25pt;font-weight:normal">For all phases including Al, having
the lowest RMT, I used RMT*Kmax=7. For Ti I used 7.5 and for Nd I used 8.5, as 7/2.3~7.5/2.5~8.5/2.7.</span></h3>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:150%;direction:ltr;unicode-bidi:embed;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif;letter-spacing:0.25pt">Why I choose so large RMT for Nd? I just followed the recommendations
appearing in Wien2k website (</span><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif">How to select
RMT radii): In order to make the calculations as fast as possible, choose the radii
as large as possible, but consider possible structural changes ….</span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:150%;direction:ltr;unicode-bidi:embed;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif">Also:
"</span><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif">atoms with d
(f) states may be 20 (30)% larger" ….. </span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:150%;direction:ltr;unicode-bidi:embed;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif">I have to mention that in the past I never use
RMT larger than 2.5. But now as I have 6-7 phases, I wanted to expedite my
calculations. </span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;line-height:150%;direction:ltr;unicode-bidi:embed;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;line-height:150%;font-family:"Times New Roman",serif">Victor</span></p></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:31 מאת Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@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">RMTs: Make sure that you choose RMTs, which can be used in all <br>
elemental solids, but the same should also be used in your compound.<br>
<br>
Yes, you can use very large RMTs if you follow the recommendations <br>
during init_lapw:<br>
Use HDLOs for f and (as L.Marks mentioned) probably d.<br>
Use lvns=6 (or 8) in case.in1<br>
<br>
For a difficult system (and Nd with partially occupied 5f electrons is <br>
definitely a difficult systems), scf convergence can be more difficult. <br>
Thus, as mentioned before, use both -ec and -cc (at least 0.001; <br>
eventually a better cc is difficult to reach. Often you may need MORE <br>
than the default max of 40 scf cycles. So when runsp_lapw stops, make <br>
sure it does not stop beucause of the 40 it limits.<br>
Clearly, your energies with :dis=0.2 are wrong.<br>
<br>
For the compound but also the elements, make sure to use "consistent <br>
RKMAX" values.<br>
If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use <br>
RKMAX=8, than Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3, <br>
Nd with 8*2.7/2.3<br>
<br>
Am 17.01.2019 um 21:19 schrieb Victor Zenou:<br>
> Dear Lauri<br>
> Thanks for your answer<br>
> I used only energy convergence criteria (10^-4). Still the charge <br>
> 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 <br>
> to 5.4 which is much lower than 6.856. Usually large RMT is preferred <br>
> to make the calculations as fast as possible. I plan to check a phases <br>
> 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 <br>
> <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a> <mailto:<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>>>:<br>
> <br>
> With such large RMT you certainly need HDLO for Nd, perhaps both d &<br>
> 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<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://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><br>
> <mailto:<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a>> wrote:<br>
> <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<br>
> intermetallic phases that include Nd. For that element I used<br>
> RMT=2.7 a.u. and RMT*Kmax=8.5 for spin-polarization calculations<br>
> 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<br>
> accurate results (I used 1x10^-4 Ryd for energy convergence) on<br>
> one hand, but on the other hand won't be expensive in terms of<br>
> computing time.<br>
> <br>
> I noticed that there are large energy fluctuations (1x10^-2 Ryd;<br>
> which are 2 order of magnitude higher than the energy accuracy<br>
> (defined by convergence criterion), even when I went to 15,000<br>
> 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>
> 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<br>
> <<a href="mailto:zanov@post.bgu.ac.il" target="_blank">zanov@post.bgu.ac.il</a> <mailto:<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<br>
> Al-Ti-Nd system, I need to calculate the enthalpy of<br>
> formation of few phases in that system. For that purpose, I<br>
> start calculating enthalpy (equal to energy at 0K) for each<br>
> element and phase at their optimal relaxed state. I used<br>
> spin-polarization calculations. (GGA-PBE) As advised in<br>
> Wien2k website I used the same RMT for each elements: 2.3,<br>
> 2.5 and 2.7 a.u. for Al, Ti and Nd, respectively. Also<br>
> 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<br>
> accurate results (I used 1x10^-4 Ryd for energy convergence)<br>
> on one hand, but also some save computing time.<br>
> <br>
> The calculation for all elements and phases went OK, but Nd.<br>
> From certain k-points the energy fluctuated between 2 values<br>
> (differed by 1x10^-2). Attach a list of energy as function<br>
> of k-points:<br>
> <br>
> K-pointsIBZ E [Ryd]<br>
> <br>
> 1008-77040.4692<br>
> <br>
> 50038-77040.4780<br>
> <br>
> 100081-77040.5062<br>
> <br>
> 2000120-77040.5061<br>
> <br>
> 3000208-77040.4391<br>
> <br>
> 4000244-77040.4699<br>
> <br>
> 5000280-77040.4878<br>
> <br>
> 7500455-77040.4707<br>
> <br>
> 10000540-77040.4881<br>
> <br>
> 15000840-77040.4694<br>
> <br>
> I tried to get smart and did volume optimization using 4000<br>
> 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>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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