<div dir="rtl"><div dir="rtl"><div dir="ltr">Hi</div><div dir="ltr">Here is updated question:</div><div dir="ltr"><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">Dear Wien2k users</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="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><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">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><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">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><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: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><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">K-points
IBZ E [Ryd]</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"> 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><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"> </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">I would be happy to get an idea what could
have gone wrong.</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">Best regards, Victor </span></p><font color="#000000" face="Times New Roman" size="3">
</font><br></div></div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="rtl">בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il">zanov@post.bgu.ac.il</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="rtl"><div dir="rtl"><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">Dear Wien2k users</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">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><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">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><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">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><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">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><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">K-points<span> </span>IBZ <span> </span>E [Ryd]</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>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><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">I tried to get smart and did volume optimization using 4000
k-points, later 5000 k-points. I got strange results.</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">I would be happy to get an idea what could have gone wrong.</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" 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><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">Best regards, Victor <span> </span></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><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><font color="#000000" face="Times New Roman" size="3">
</font></div></div>
</blockquote></div>