<div dir="auto"><div>With such large RMT you certainly need HDLO for Nd, perhaps both d & f. I would not want to use such large RMTs.</div><div dir="auto"><br></div><div dir="auto">Have you checked that the charge convergence is good? <br><br><div data-smartmail="gmail_signature" dir="auto">_____<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">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr">On Thu, Jan 17, 2019, 03:04 Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il">zanov@post.bgu.ac.il</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">Hi</div>
<div dir="ltr">Here is updated question:</div>
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<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">Dear Wien2k users</span></p>
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<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">I'm using wien2k version 17.1 installed on Ubunto 18.04.</font></span></p>
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<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">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</span><span style="letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">=8.5
for </font><span style="color:black">spin-polarization calculations via GGA-PBE. I didn't try spin-orbit coupling. Yet.
</span></span></p>
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<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">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 other hand
won't be expensive in terms of computing time.</span></p>
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<span style="color:rgb(34,34,34);letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">I noticed that
</span><span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">there are large energy fluctuations (1x10^-2 Ryd; which are 2 order of magnitude higher than the energy accuracy (defined by convergence criterion), even
when I went to 15,000 k-points. Here is a list of energy as function of k-points:</span></p>
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<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">K-points IBZ E [Ryd]</span></p>
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<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt"> 100 8 -77040.4692</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt"> 500 38 -77040.4780</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">1000 81 -77040.5062</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">2000 120 -77040.5061</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">3000 208 -77040.4391</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">4000 244 -77040.4699</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">5000 280 -77040.4878</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">7500 455 -77040.4707</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">10000 540 -77040.4881</span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">15000 840 -77040.4694</span></p>
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<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt"> </span></p>
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<p style="background:white;margin:0in 0in 8pt;text-align:left;line-height:13.5pt;unicode-bidi:embed;direction:ltr">
<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">I would be happy to get an idea what could have gone wrong.</span></p>
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<span style="color:black;letter-spacing:0.25pt;font-family:"Times New Roman",serif;font-size:12pt">Best regards, Victor
</span></p>
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<div class="gmail_quote">
<div class="m_-1909423451584744789gmail_attr" dir="rtl">בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" target="_blank" rel="noreferrer">zanov@post.bgu.ac.il</a>>:<br>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">Dear Wien2k users</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">I'm using wien2k version 17.1 installed on
</font><span style="color:rgb(85,85,85)">Ubunto 18.04</span><font color="#000000">.</font></span></p>
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<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">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 that system. For that
purpose, I start calculating enthalpy (equal to energy at 0K) for each element and phase at their optimal relaxed state.
<span> </span>I used spin-polarization calculations. (GGA-PBE) As advised in Wien2k website I used the same RMT for each elements: 2.3, 2.5 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).
</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">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, but also some save
computing time.</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">The calculation for all elements and phases went OK, but Nd. From certain k-points the energy fluctuated between 2 values (differed by 1x10^-2). Attach a
list of energy as function of k-points:</font></span></p>
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<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">K-points<span>
</span>IBZ <span> </span>E [Ryd]</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000"><span> </span>100<span>
</span><span> </span>8<span> </span>-77040.4692</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000"><span> </span>500<span>
</span>38<span> </span>-77040.4780</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">1000<span>
</span>81<span> </span>-77040.5062</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">2000<span>
</span>120<span> </span>-77040.5061</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">3000<span>
</span>208<span> </span>-77040.4391</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">4000<span>
</span>244<span> </span>-77040.4699</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">5000<span>
</span>280<span> </span>-77040.4878</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">7500<span>
</span>455<span> </span>-77040.4707</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">10000<span>
</span>540<span> </span>-77040.4881</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">15000<span>
</span>840<span> </span>-77040.4694</font></span></p>
<font color="#000000" face="Times New Roman" size="3"></font>
<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000"> </font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">I tried to get smart and did volume optimization using 4000 k-points, later 5000 k-points. I got strange results.</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">I would be happy to get an idea what could have gone wrong.</font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed" dir="ltr"><span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">I didn't try spin-orbit coupling
</font></span></p>
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<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000">Best regards, Victor
<span> </span></font></span></p>
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<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000"> </font></span></p>
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<p style="margin:0in 0in 8pt;text-align:left;unicode-bidi:embed;direction:ltr" dir="LTR">
<span style="line-height:107%;font-family:"Times New Roman",serif;font-size:12pt"><font color="#000000"> </font></span></p>
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