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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'>The box units are in Angstrom (you can use
also 15x16x17 in atomic units too).</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 question concerning the k-points
format, please, read the WIEN2k users guide because this type of information is
clearly explained there.</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><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>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
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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'>------------------------------------</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>
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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>
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<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> Tuesday, July 17, 2007 9:53
AM<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>
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<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Dear Juarez,</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'>thank you for detaled scheme. It look nice. </span></font></p>
</div>
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<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
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<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Could I right understand that insted of the klist</span></font></p>
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<div>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>
1 1 1 1
2 1.0 -7.0 1.5 1 k,
div: ( 1 1 1)</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>I need use </span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>
1 1 1
1 4 1.0 -7.0
1.5 1 k, div:
( 2 2 2)</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>?</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>The second question concern of ort.
botx 10x11x12. This value in angstrom or in borr?</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Regards,</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Konstantin</span></font></p>
<p style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'><br>
</span></font></p>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'><br>
</span></font></p>
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