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<p>Hi,</p>
<p>Thank you very much for your report. I can confirm the problem. </p>
<p>Both, for bct and bco lattices (body-centered tetragonal or
orthorhombic) kgen enforced in default modes equal divisions of
the reciprocal lattice vectors (as it should be for bcc). This was
not a good choice and the selection made by option "-1" (mesh
density in bohr^-1) is correct.</p>
<p>I attach a modified bravai.f.gz file, which should be copied
and unziped in SRC_kgen, then recompiled (make; cp kgen ..).</p>
<p>PS: The prevous setting was not a problem if your k-mesh is
converged (besides the larger computational effort), but may lead
to extra inaccuracy for non-converged meshes.</p>
<p>Peter Blaha<br>
</p>
<div class="moz-cite-prefix">Am 10.03.2024 um 14:48 schrieb 巴拉比 via
Wien:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_D33D792AC7B362788573784E392DD4776408@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>Dear wien2k developers and users,</div>
<div><br>
</div>
<div>I am using wien2k 23.2 and working with CaFe2As2 structure
which has I4/mmm symmetry. I am trying to generate klist using
kgen. The kgen has several mode: </div>
<div><br>
</div>
<div>the 1st mode is to specify k-mesh density</div>
<div><br>
</div>
<div>
<div><i>NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of
K, -1 for delta-K)</i></div>
<div><i>-1</i></div>
<div><i> length of reciprocal lattice vectors (bohr^-1):
0.898 0.898 1.203</i></div>
<div><i> Specify density of k-mesh in bohr^-1:</i></div>
<div><i>0.2</i></div>
<div><i> Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)</i></div>
<div><i>0</i></div>
<div><i> 17 k-points generated, ndiv= 5
5 7</i></div>
<div><i> delta-K (bohr^-1): 0.1796 0.1796 0.1719</i></div>
<div><i>KGEN ENDS</i></div>
<div><i>0.004u 0.016s 1:03.31 0.0% 0+0k 0+88io 0pf+0w</i></div>
</div>
<div><br>
</div>
<div>As you can see, the ndiv=5 5 7</div>
<div><br>
</div>
<div>The 2nd mode is to specify number of k points</div>
<div><br>
</div>
<div>
<div><i>NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of
K, -1 for delta-K)</i></div>
<div><i>1000</i></div>
<div><i> length of reciprocal lattice vectors (bohr^-1):
0.898 0.898 1.203</i></div>
<div><i> Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)</i></div>
<div><i>0</i></div>
<div><i> 102 k-points generated, ndiv= 10
10 10</i></div>
<div><i> delta-K (bohr^-1): 0.0898 0.0898 0.1203</i></div>
<div><i>KGEN ENDS</i></div>
<div><i>0.026u 0.003s 0:09.41 0.2% 0+0k 0+344io 0pf+0w</i></div>
</div>
<div><br>
</div>
<div>as you can see unlike -1 mode, the ndiv=10 10 10 which is
even.</div>
<div><br>
</div>
<div>The 3rd mode is to specify ndiv explicitly, and here comes
the problem</div>
<div><br>
</div>
<div>
<div><i>NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of
K, -1 for delta-K)</i></div>
<div><i>0</i></div>
<div><i> length of reciprocal lattice vectors (bohr^-1):
0.898 0.898 1.203</i></div>
<div><i> Specify 3 mesh-divisions (n1,n2,n3):</i></div>
<div><i>5,5,7</i></div>
<div><i> Lattice symmetry requires equal mesh in x and z
direction</i></div>
<div><i> Specify 3 mesh-divisions (n1,n2,n3):</i></div>
</div>
<div><br>
</div>
<div>If I set ndiv as 5 5 7 as -1 mode. It just does not work.
kgen insists equal mesh on x and z. So I must input even ndiv
like 5 5 5.</div>
<div><br>
</div>
<div>So the current issue is why the ndiv obtained with the -1
mode in kgen is not uniform for the CaFe2As2 system, whereas
ndiv obtained with the k-point mode is uniform, and using the 0
mode, it's impossible to set non-uniform ndiv at all？</div>
<div><br>
</div>
<div>finally, I am attaching the struct file of CaFe2As2 as below</div>
<div><br>
</div>
<div>
<div><i>blebleble
</i></div>
<div><i>B LATTICE,NONEQUIV.ATOMS: 3 139 I4/mmm
</i></div>
<div><i> RELA
</i></div>
<div><i> 7.383336 7.383336 21.922849 90.000000 90.000000
90.000000</i></div>
<div><i>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</i></div>
<div><i> MULT= 1 ISPLIT=-2</i></div>
<div><i>Ca1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z:
20.0 </i></div>
<div><i>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</i></div>
<div><i> 0.0000000 1.0000000 0.0000000</i></div>
<div><i> 0.0000000 0.0000000 1.0000000</i></div>
<div><i>ATOM -2: X=0.50000000 Y=0.00000000 Z=0.25000000</i></div>
<div><i> MULT= 2 ISPLIT=-2</i></div>
<div><i> -2: X=0.00000000 Y=0.50000000 Z=0.25000000</i></div>
<div><i>Fe1 NPT= 781 R0=0.00005000 RMT= 2.28 Z:
26.0 </i></div>
<div><i>LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000</i></div>
<div><i> 0.7071068 0.7071068 0.0000000</i></div>
<div><i> 0.0000000 0.0000000 1.0000000</i></div>
<div><i>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.63490625</i></div>
<div><i> MULT= 2 ISPLIT=-2</i></div>
<div><i> -3: X=0.00000000 Y=0.00000000 Z=0.36509375</i></div>
<div><i>As1 NPT= 781 R0=0.00005000 RMT= 2.17 Z:
33.0 </i></div>
<div><i>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</i></div>
<div><i> 0.0000000 1.0000000 0.0000000</i></div>
<div><i> 0.0000000 0.0000000 1.0000000</i></div>
<div><i> 16 NUMBER OF SYMMETRY OPERATIONS</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 1</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 2</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 3</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 4</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 5</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 6</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 7</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 8</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 9</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 10</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 11</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 0-1 0.00000000</i></div>
<div><i> 12</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 13</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 14</i></div>
<div><i> 0-1 0 0.00000000</i></div>
<div><i>-1 0 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 15</i></div>
<div><i> 0 1 0 0.00000000</i></div>
<div><i> 1 0 0 0.00000000</i></div>
<div><i> 0 0 1 0.00000000</i></div>
<div><i> 16</i></div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>best regards</div>
<div>
<hr
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<div> </div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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