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>