<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">
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