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<p>In your email below, I see for you k-mesh z = <font
color="#ff0000">2</font> in:</p>
<p>N == 34, 34, <font color="#ff0000">2</font></p>
<p>There is an XCrySDen discussion at [1] suggesting 3 or more
k-points:<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/pipermail/users/2014-July/030088.html">https://lists.quantum-espresso.org/pipermail/users/2014-July/030088.html</a><br>
</p>
<p>Kind Regards,</p>
Gavin<br>
XCrySDen user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 7/15/2022 11:03 AM, Kateryna
Foyevtsova wrote:<br>
</div>
<blockquote type="cite"
cite="mid:24a8935cb7ccd718c92b98e63939e638@phas.ubc.ca">Dear
community,
<br>
<br>
is there a known issue with procuding a Fermi surface from wien2k
output for a skinny hexagonal unit cell? For me, xcrysden crashes
with a message (see bottom):
<br>
<br>
BEGIN_BLOCK_BANDGRID_3D was read
<br>
NBANDS = 411
<br>
FS:----------------
<br>
FS: N == 34, 34, 2
<br>
FS: frmin == -0.667, -0.667, -0.500
<br>
FS: frmax == 0.667, 0.667, 0.500
<br>
FS: min[0] = -22.667 ; max[0] = 22.667
<br>
FS: min[1] = -22.667 ; max[1] = 22.667
<br>
FS: min[2] = -1.000 ; max[2] = 1.000
<br>
FS: Imin == -34, -34, -2
<br>
FS: Imax == 34, 34, 2
<br>
FS: frImin == -1.000000, -1.000000, -1.000000
<br>
FS: frImax == 1.000000, 1.000000, 1.000000
<br>
FS: mols(i,j,k) == 69 69 5
<br>
FS: mols->lowcoor == -0.446935 -0.258038 -0.017963
<br>
FS: interp_n[] == 1, 1, 1
<br>
gradient_SurfNmlNew used, normals address=108668416
<br>
Number of IN triangles: 5120
<br>
Number of IN vertices: 5900
<br>
*** Error in `/usr/lib/xcrysden/xcrys': free(): invalid next size
(normal): 0x000000000659e410 ***
<br>
<br>
I attach the struct and klist files for your information.
<br>
<br>
Thanks!
<br>
Kateryna
<br>
</blockquote>
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