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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I had initialized a case with Fm3m space group with 4 atoms per unit
cell. I started with volume optimization with the command <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>runsp_lapw –ec 0.000001 –so –i 90 –p <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>with 20 different case structures. I had used RMT reduction of 8%
during the structure initialization. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Even though I created a structure with -24% change of the lattice
parameters, it did not reach the minimum energy. I then tried -25 % change of
the lattice parameters<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>There was an error in uplapw1.def <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>** Error in Parallel LAPW1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>** LAPW1 STOPPED at Tue Nov 9 12:57:04 IST 2010<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>** check ERROR FILES!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - overlapping spheres<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 'NN' - SUMS TO 4.32000 <st2:PersonName w:st="on"><st1:GivenName
w:st="on">GT</st1:GivenName> <st1:Sn w:st="on">NNN-DIST</st1:Sn></st2:PersonName>=
4.30335<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Now my question is that now, how do I get to the minimum?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>1<sup>st</sup> option: Initialize again with around 20 % change in RMT <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Or can I do anything in the present SCF? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>As a lot of time has been spent in getting the energies of several
structure changes (without getting the minimum), is their any other method to get
to the minimum<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thanks <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
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