<div dir="ltr"><div><div>Dear wien2k users and developers,<br></div> Thank you Prof. <span class=""><span name="Gavin Abo" class="">Gavin Abo sir, and </span></span><span class=""><span name="Gavin Abo" class="">Prof. </span></span><span class=""><span name="Oleg Rubel" class="">Oleg Rubel sir for your reply. I got the example sir, and i am able to the reproduce the example . Sir, now I changed the structure from B-type to P-type lattice. <br>
</span></span></div><span class=""><span name="Oleg Rubel" class="">Thanking you<br></span></span></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Oct 15, 2013 at 5:06 PM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">I would only worry about body centered type of structure you selected. It has non-orthogonal lattice vectors, which is not compatible with the present version of BerryPi (see Sheikh Jamil's post). Can you make it with P-type lattice?</p>
<span class="HOEnZb"><font color="#888888">
<p dir="ltr">Oleg</p></font></span><div class="HOEnZb"><div class="h5">
<div class="gmail_quote">On 2013-10-15 1:40 AM, "Shwetha Gummula" <<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr"><div dir="ltr"><div><div>Dear wine2k users and developers,<br></div>
</div><div> Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. <span name="Peter Blaha">Peter
Blaha sir, these explanations are so helpful for me. I can able to split the atoms now
by selecting the lattice type. In the w2web page i have selected the lattice
type as B, it enable the split option then i splitted the A atom and
saved the structure, after that it gave some error like "incorrect
space group symbol", but still i proceeded by setting automatically RMT and
continue editing. After that it saved. Similarly i spillted for other elements and
all the elements are splitted fine now without any error and the final
structure is saved in case.struct_i. <br><br> Am I going correct? Is the correct way ? <span name="Peter Blaha">can i omit the error " incorrect spacegroup symbol" . <br>Sir, I am unable to find the PbTiO3 example file in your mail. </span></span></div>
<div><span name="Peter Blaha"><span name="Peter Blaha">Thanking you</span></span></div></div><div><div><img></div></div><div style="display:inline">
</div></div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Oct 14, 2013 at 12:27 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
ForwardedMessage.eml<br>
Subject:<br>
Re: [Wien] Reg: BerryPI calculation<br>
From:<br>
Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>><br>
Date:<br>
10/13/2013 06:14 PM<br>
To:<br>
<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<br>
If you plan to displace one of the equivalent atoms (MULT > 1), you need to split them. This can be done in W2WEB StructGen. The "split" option becomes available when you select a lattice type (not a space group).<br>
<br>
I enclosed an example of PbTiO3 (perovskite structure), where two oxygen atoms are equivalent. After splinting you better to call the new oxygen as "O 3" in order to avoid problems.<br>
<br>
I hope this will help<br>
Oleg<div><div><br>
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