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<div class="moz-cite-prefix">I have the feeling that your problem is
related to the Bravais lattice which is F-centered and Primitive
in the first and second cases. <br>
It is not related to the way the calculation is done (complex or
not). Indeed, when you are using the space group Foum-3m, WIEN2k
is doing the calculation in the related primitive cell which is
4-times smaller than the F-centered one. <br>
In constrast when you are doing the calculation with the initial
structure but keeping the P1 symmetry, WIEN2k do the calculation
for the full-cell. Thus in the reciprocal space the directions
will be different and thus the path. <br>
<br>
On the other hand, could you provide the 2 structures to check
that you didn't forget atoms in the case of the P1 symmetry
calculation. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
Le 6/28/2013 7:18 PM, venkatesh chandragiri a écrit :<br>
</div>
<blockquote
cite="mid:CACS+pXNib1TzktJSEZVNzbFjBDp4LOF0KncmbvFsDs8mRU2Q1Q@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">Dear wein2k users,<br>
<br>
I have calculated the band structure of the Fe2VAl lattice
(fm3m, 225) for the two cases.<br>
<br>
<b>case one</b> : using the space group (225) defined structure
with three atoms.<br>
<br>
<b>case two</b> : by seeing the structure of Fe2VAl in xcrysden,
i have generated the case.struct file with 16 atomic unit cell
(8-Fe, 4-V, 4-Al) with a 16 number of co-ordinates such that the
structure looks same as in <b>case one</b>. But, in this
structure file, i have used space group as a primitive (1). <br>
<br>
Using the Powder cell software, i also checked the XRD of the
structures from the both cases and similar diffraction pattern
were found. I run the volume optimization and min positions
before running the spin polarized SCF calculation. However, In
the First case (space group structure), we run the calculation
without complex (no inversion). But, in the second case
(primitive), we did the calculations with keeping complex ON.<br>
<br>
Now, i done the spaghetti plots for these two structures. For
the space group case, we have observed indirect band picture
between gamma and X k-points (X point will always followed by
gamma). This nature is already reported in the literature also.
But, for the second case with primitive structure, i have found
the direct band like picture in which both band are touching at
the gamma point. <br>
<br>
In preparing the case.klist and case.klist_band, i have used
similar k-point co-ordinates for the both cases.<br>
<br>
Why the bands above the Fermi level would not shift to x point
in the primitive case. Is there any effect of removing the
symmetry on the band structure even though we did calculations
on the similar structure...?
<div>
<br>
</div>
<div>or else in the first case, calculations did with complex
OFF while in the second case with complex ON. Is this
difference will change the band structure nature...?<br>
<br>
I could not attach the obtained figures, because i sent same
mail with figures in few days before but it is not published
in wien2k mailing list due to limitations in the mail content
size.<br>
<br>
thanks in advance and waiting for your replies.<br>
<br>
regards,<br>
<br>
Ch. Venkatesh,<br>
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava<br>
Department of Physics & Meteorology,<br>
IIT Kharagpur.<br>
ph: +91-3222-283848 (Lab)<br>
+919445909693<br>
</div>
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<br>
<br>
<br>
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