<div dir="ltr">Dear All,<div> If there is anybody who has experience in calculation of V2O3 corundum structure high temperature phase, please respond. It will be great help.</div><div><br></div><div>Regards</div><div>Wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Apr 12, 2020 at 5:33 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div>
<p><font face="Times New Roman">Wasim,</font></p>
<p><font face="Times New Roman">I'm not sure how those atomic
position points fit into your original coordinate system. You
may need to know that to determine what you are looking for.</font></p>
<p><font face="Times New Roman">I could be wrong, but I have
attached a pdf file that I made that I currently believe shows
how the qtl program uses the new x axis and z axis that you
provide it.</font></p>
<p><font face="Times New Roman">Kind Regards,</font></p>
<p><font face="Times New Roman">Gavin<br>
</font></p>
<div>On 4/11/2020 6:44 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
Just for an example, </p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
8 O4 O 0.55347 0.75000 1.05347</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">If
I take the difference from the above data as</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
0.41 0.31 0.20</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">I
have to construct miller indices h,k,l out of it like </p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> </p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
1/0.41 1/0.31 1/0.20</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">and
take the multiplied factor so that they become integer
(usual procedure to construct h,k,l).</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">This
can be for example as z axis. I have to define x axis such
that this x will be orthogonal to z.</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br>
</p>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Apr 11, 2020 at 8:26
PM Wasim Raja Mondal <<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Thanks Gavin. So, this h,k,l are miller
indices, right? If I want to take the vector difference of
these certisian coordinate, I have to construct miller
indices out of this vector component, to give input in
case.qtl as new z axis like 1 0 0.
<div><br>
</div>
<div>I got your point of orthogonal.
<div><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at
4:48 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div>
<p>Wasim,</p>
<p>If you are asking in general how to put h,k,l values
for a new z and x axis into case.inq. The <font color="#ff8000">locrot</font> has to be set to <font color="#ff00ff">2</font>. Then, you should be able
to specify the new x and z values.</p>
<p>As an example, do it incorrectly by specifying a
non-orthogonal <font color="#0000ff">z</font> and<font color="#008000"> x</font> with h,k,l of <font color="#0000ff">0.5,1,0</font> and <font color="#008000">1,0,0</font>, respectively:<br>
</p>
<p>username@computername:~/wiendata/TiC$ cat TiC.inq<br>
-9.0 3.0 Emin Emax<br>
2 number of atoms<br>
1 6 0 <font color="#ff00ff">2</font>
iatom,qsplit,symmetrize,<font color="#ff8000">locrot</font><br>
1 2 nL, l-values<br>
<font color="#0000ff">0.5 1 0</font> new z axis<br>
<font color="#008000">1 0 0 </font> new x axis<br>
2 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
1 0 nL, l-values</p>
<p>When you do that, you should get an error that they
are non-orthogonal:<br>
</p>
<p>username@computername:~/wiendata/TiC$ x qtl<br>
<font color="#ff0000">STOP x,z vectors not orthogonal</font><br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w</p>
<p>Now, do it correctly by specifying an orthogonal <font color="#804000">z </font>and <font color="#808080">x</font>
with h,k,l of <font color="#804000">0,1,0</font> and
<font color="#808080">1,0,0</font>, respectively:<br>
</p>
<p>username@computername:~/wiendata/TiC$ gedit TiC.inq<br>
username@computername:~/wiendata/TiC$ cat TiC.inq<br>
-9.0 3.0 Emin Emax<br>
2 number of atoms<br>
1 6 0 <font color="#ff00ff">2</font>
iatom,qsplit,symmetrize,<font color="#ff8000">locrot</font><br>
1 2 nL, l-values<br>
<font color="#804000">0 1 0</font> new z axis<br>
<font color="#808080">1 0 0</font> new x axis<br>
2 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
1 0 nL, l-values<br>
username@computername:~/wiendata/TiC$ x qtl<br>
STOP QTL END<br>
0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w</p>
<p>You can see the z and x values are being picked up
correctly as they appear in the case.outputq file:<br>
</p>
<p>username@computername:~/wiendata/TiC$ grep New
*.outputq<br>
New z axis || 0.0000 1.0000 0.0000<br>
New x axis || 1.0000 0.0000 0.0000<br>
New local rotation matrix in global orthogonal
system<br>
</p>
<p>I don't know what h,k,l values for z and x need to be
in your particular calculation, but hopefully the
above helps if your question below is asking how the
new x and z axis values, when you have them, need to
be put into the case.inq file similar to the above.</p>
<p>Kind Regards,</p>
<p>Gavin<br>
</p>
<div>On 4/9/2020 6:51 PM, Wasim Raja Mondal wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">I am not able to figure out how to give
h,k,l values to define x and z axis.</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote></div>