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<div class="moz-cite-prefix">The concept of backfolding is indeed at
the origin of what you are seeing as explained by Peter. <br>
Indeed, although the cell parameters are nearly the same in the
two case.struct files, the WIEN2k calculation is not done in the
same cell, because one structure is taking into account the
F-centering. <br>
<br>
Thus the F-centered system has 4 atoms only, while the P-centered
system has 16 --> i.e. 4 times more. <br>
<br>
In other words, you have 4 times more bands in your calculation in
the P-centered case, and these bands come from backfolding of the
bands obtained in the small cell (which contain only 4 atoms). <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Le 6/29/2013 12:46 PM, venkatesh chandragiri a écrit :<br>
</div>
<blockquote
cite="mid:CACS+pXNqzYMKQroiQW=1GNi3eVooEs2fq=W+BWbFSUsb5v+T5A@mail.gmail.com"
type="cite">Dear <span style="font-family:courier,'courier
new',monospace;font-size:14px;line-height:19px;white-space:pre-wrap">P.
Blaha </span>and <span
style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier
new',monospace">Xavier.</span>
<div>
<font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap"><br>
</span></font></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">Thanks
for your prompt replies on my doubt.</span></font></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap"><br>
</span></font></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">Related
to the reply of P. Blaha, it is noticed that in my case both
structure files are generated by using approximately same
lattice constant (Sorry to don't mention this in my earlier
mail). Hence, as the unit cell is not doubled, the concept
of back folding may be ruled out. Please, find the attached
case.struct files for the details of the two cases. I am
waiting to listen your further comments on this..?</span></font></div>
<div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap"><br>
</span></font></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">In
addition, as we known, the Brillouin zone for Fm3m space
group is </span></font>truncated octahedron, while for P1
space group it is cubic type. The case.klist_band file is <font
face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">generated
from xcrysden for Fm3m space group and the same </span></font>case.klist_band <span
style="font-size:14px;line-height:19px;white-space:pre-wrap;font-family:courier,'courier
new',monospace">file have been used for second case (P1
space group) also to define the k-point path. Is it cause
any problem related to my doubt. </span></div>
<div><span
style="font-size:14px;line-height:19px;white-space:pre-wrap;font-family:courier,'courier
new',monospace"><br>
</span></div>
For the reference of <span
style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier
new',monospace">Xavier, i have attached the case.struct files
</span><span
style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier
new',monospace">related to the two cases</span><span
style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier
new',monospace"> along with this mail.</span>
<div>
<span
style="font-size:14px;line-height:19px;white-space:pre-wrap;font-family:courier,'courier
new',monospace"></span><span
style="font-size:14px;line-height:19px;white-space:pre-wrap;font-family:courier,'courier
new',monospace"><br>
</span></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">Your
replies are very helpful to understand the things related
to band structure in the solids.</span></font></div>
<div><font face="courier, courier new, monospace"><span
style="font-size:14px;line-height:19px;white-space:pre-wrap">
<br>
</span></font>regards,<br>
<br>
Ch. venkatesh.<br>
</div>
</div>
<br>
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<br>
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