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<p><font size="2" face="sans-serif">Shruba,</font><br>
<br>
<font size="2" face="sans-serif">We still don't have an answer. Dr. Blaha said nothing of use. Of course it is the z-direction. We need to know what units 0.5 is in. Is it in Angstroms, atomic units, or some fraction of the total length of the unit cell in the z-direction?</font><br>
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<font size="2" face="sans-serif">Thanks,</font><br>
<br>
<font size="2" face="sans-serif">Barbara<br>
<br>
ph: 408-927-2494<br>
fax: 408-927-2100<br>
bajones@us.ibm.com</font><br>
<br>
<img width="16" height="16" src="cid:1__=0ABBF0CADF910DCB8f9e8a93df938@us.ibm.com" border="0" alt="Inactive hide details for Shruba Gangopadhyay ---08/11/2012 01:23:34 PM---Thanks a lot Dr Blaha. Sincerely,"><font size="2" color="#424282" face="sans-serif">Shruba Gangopadhyay ---08/11/2012 01:23:34 PM---Thanks a lot Dr Blaha. Sincerely,</font><br>
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<font size="1" color="#5F5F5F" face="sans-serif">From: </font><font size="1" face="sans-serif">Shruba Gangopadhyay <shruba@gmail.com></font><br>
<font size="1" color="#5F5F5F" face="sans-serif">To: </font><font size="1" face="sans-serif">wien@zeus.theochem.tuwien.ac.at</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Date: </font><font size="1" face="sans-serif">08/11/2012 01:23 PM</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Subject: </font><font size="1" face="sans-serif">Re: [Wien] question about VZERO</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Sent by: </font><font size="1" face="sans-serif">wien-bounces@zeus.theochem.tuwien.ac.at</font><br>
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<font size="3" face="serif">Thanks a lot Dr Blaha.<br>
Sincerely,<br>
Shruba<br>
</font><br>
<font size="3" face="serif">On Fri, Aug 10, 2012 at 4:41 PM, Shruba Gangopadhyay <</font><a href="mailto:shruba@gmail.com" target="_blank"><font size="3" color="#0000FF" face="serif"><u>shruba@gmail.com</u></font></a><font size="3" face="serif">> wrote:</font>
<ul style="padding-left: 9pt"><font size="3" face="serif">Dear Wien2k users,<br>
I have a question regarding definition of VZERO, what it meant by z=0.5. Is it the half way point of unit cell in the Z direction, or it is 0.5 to some other distances. We have a slab geometry and length of the vacuum and length of the unit cell are not same. <br>
Thanks for your help.<br>
Sincerely,<br>
Shruba</font><font size="3" color="#888888" face="serif"><br>
<br>
-- <br>
Shruba Gangopadhyay<br>
Postdoc Term Engineer - Computational Material Science <br>
IBM Research Division<br>
Almaden Research Center<br>
650 Harry Road, San Jose, CA 95120<br>
Office: D1-242<br>
Phone: </font><a href="tel:408-927-1458" target="_blank"><font size="3" color="#0000FF" face="serif"><u>408-927-1458</u></font></a><font size="3" color="#888888" face="serif"><br>
Cell: </font><a href="tel:216-272-9471" target="_blank"><font size="3" color="#0000FF" face="serif"><u>216-272-9471</u></font></a><font size="3" color="#888888" face="serif"> </font><br>
<font size="3" color="#888888" face="serif"><br>
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).</font><br>
</ul>
<font size="3" face="serif"><br>
<br>
<br>
-- <br>
Shruba Gangopadhyay<br>
Postdoc Term Engineer - Computational Material Science <br>
IBM Research Division<br>
Almaden Research Center<br>
650 Harry Road, San Jose, CA 95120<br>
Office: D1-242<br>
Phone: 408-927-1458<br>
Cell: 216-272-9471 </font><br>
<font size="3" face="serif"><br>
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).</font><br>
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