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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Dear Konstantin</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>The calculation of a free atom using
WIEN2k (super cell calculation) is not something difficult like it appears for
you. I have done such calculations in past for many systems, like N, Ce, </span></font><font
size=2 color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>Al</span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>, </span></font><font
size=2 color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>Ga</span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>, In, Cu, Pd, Pt, etc. I
will provide below only some advices for you and try to follow it and maybe you
can obtain your results.</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(1)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>Orthorhombic box, e.g.,
10x11x12. In case that you have unlimited computer time, increases it.</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(2)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>(1/4,1/4,1/4) as k-point.
You obtain it using a (2x2x2) mesh.</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(3)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>Using the same RKM as you
have done with your bulk calculations.</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(4)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>Change your linearization
energies slightly because it is a free atom and not a bulk system. </span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(5)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>Using a small mixing
scheme; I think that it still can converge for most of the free atoms using the
standard mixing parameter, however, it could be better to decrease it slightly.
</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(6)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>Spin-polarized calculation
is required.</span></font></p>
<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in'><font size=2
color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'>(7)<font size=1 face="Times New Roman"><span style='font:7.0pt "Times New Roman"'>
</span></font></span></font><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy'>In case that you are
doing a NREL calculation, your free atom calculation should yielded a total
energy very close to the “lstart” total taken into account that you
are using a large cutoff energy. </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Bye</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Juarez</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<div>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>------------------------------------</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Dr. Juarez L. F. Da Silva</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>NREL, 1617 Cole Blvd., Golden, CO 80401,
USA</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Mailstop 3213</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><a href="http://www.nrel.gov/">http://www.nrel.gov/</a></span></font></p>
<p class=MsoNormal><font size=3 color=navy face="Times New Roman"><span
style='font-size:12.0pt;color:navy'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Office Location: SERF/W100-58</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>E-mail: j<a
href="mailto:juarez_dasilva@nrel.gov">uarez_dasilva@nrel.gov</a></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Phone: (303) 384-6294</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Fax: (303)
384-6432</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>---------------------------------</span></font></p>
</div>
<p class=MsoNormal style='margin-left:.5in'><font size=2 face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma'>-----Original Message-----<br>
<b><span style='font-weight:bold'>From:</span></b> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>Konstantin Nefedev<br>
<b><span style='font-weight:bold'>Sent:</span></b> </span></font><font size=2 face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>Monday, July
16, 2007</span></font><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma'> </span></font><font size=2 face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma'>9:22 AM</span></font><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'><br>
<b><span style='font-weight:bold'>To:</span></b>
wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Subject:</span></b> [Wien] Isolated Atomic
Calculation - all time error</span></font></p>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Dear WIEN2k community,</span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>which single isolated atoms (from Periodic Table
of the Elements) were calculated by program package?</span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Regards,</span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Konstantin</span></font></p>
</div>
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