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<div class="moz-cite-prefix">I think your struct file will be okay
if you select for the lattice in StructGen spacegroup 12_B2/m
instead of CXZ, and of course, use setrmt again after changing to
12_B2/m. <br>
<br>
Sure, you should be able to specify 'all' the atomic positions in
the general CXZ lattice to get the same structure. However, it
should be much easier to specify just the inequivalent positions
in the 12_B2/m spacegroup and let StructGen generate the
equivalent positions for you.<br>
<br>
On 4/8/2015 11:01 AM, Daniel Menendez wrote:<br>
</div>
<blockquote
cite="mid:CA+EPzn9G1QLLmKAYjuvWAPM5PxmN34nyw6_WJK8rZ9PSUO7DDQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Hi,</div>
<div><br>
</div>
<div>I have a problem setting a monoclinic structure.</div>
<div><br>
</div>
<div>I am following the user's guide instructions, </div>
<div>so I've transformed the structure (attached as a <span
style="background-color:rgb(255,255,0)">CIF</span> file) to
B-centered using SETSTRU:</div>
<div><br>
</div>
<div>
<div>Initial Setting: C12/m1 (12)</div>
<div>12</div>
<div>21.205 12.530 3.859 90 93.30 90</div>
<div>13</div>
<div>S 1 8j 0.930870 0.881900 0.155420</div>
<div>S 2 4i 0.758850 0.000000 0.576840</div>
<div>N 3 8j 0.699840 0.821580 0.950210</div>
<div>C 4 4i 0.970680 0.000000 0.067430</div>
<div>C 5 8j 0.864350 0.946210 0.297000</div>
<div>C 6 8j 0.806560 0.891660 0.413140</div>
<div>C 7 8j 0.526830 0.901750 0.410820</div>
<div>C 8 4i 0.556000 0.000000 0.314410</div>
<div>C 9 4i 0.610570 0.000000 0.126780</div>
<div>C 10 8j 0.639100 0.902980 0.029960</div>
<div>H 11 8j 0.733470 0.849560 0.195300</div>
<div>H 12 8j 0.816030 0.833640 0.618280</div>
<div>H 13 8j 0.548710 0.827810 0.342280</div>
<div><br>
</div>
<div>Final structure</div>
<div><br>
</div>
<div>Final Setting: B112/m (12)</div>
<div>12 #B112/m </div>
<div>21.2050 21.3336 12.5300 90.00 90.00 169.60</div>
<div>13</div>
<div>S 1 - 0.775450 -0.155420 0.881900</div>
<div>S 2 - 0.182010 -0.576840 0.000000</div>
<div>N 3 - -0.250370 -0.950210 0.821580</div>
<div>C 4 - 0.903250 -0.067430 0.000000</div>
<div>C 5 - 0.567350 -0.297000 0.946210</div>
<div>C 6 - 0.393420 -0.413140 0.891660</div>
<div>C 7 - 0.116010 -0.410820 0.901750</div>
<div>C 8 - 0.241590 -0.314410 0.000000</div>
<div>C 9 - 0.483790 -0.126780 0.000000</div>
<div>C 10 - 0.609140 -0.029960 0.902980</div>
<div>H 11 - 0.538170 -0.195300 0.849560</div>
<div>H 12 - 0.197750 -0.618280 0.833640</div>
<div>H 13 - 0.206430 -0.342280 0.827810</div>
</div>
<div><br>
</div>
<div>The proper case.struct is attached.</div>
<div><br>
</div>
<div>Structure detection fails, either if I initialize with the
"individual mode" ("view outputsgroup"):</div>
<div><br>
</div>
<div>
<div> warning: !!! Bravais lattice has changed. </div>
<div> sgroup found: 1 (P 1) Note that shift vector for this
space group is defined </div>
<div> </div>
</div>
<div>, or if I run in "fast mode" (STDOUT):</div>
<div><br>
</div>
<div>
<div> Number and name of space group: 1 (P 1) </div>
<div> warning: !!! Bravais lattice has changed.</div>
<div> <b>next is symmetry </b></div>
<div> > symmetry (16:16:17) gamma not equal 90</div>
<div> alpha(3) .gt. 91.0; reset to 90.1 </div>
<div> 0.003u 0.002s 0:00.04 0.0% 0+0k 2104+72io 9pf+0w</div>
</div>
<div><br>
</div>
<div>This seems to contradict the user's guide:</div>
<div><br>
</div>
<div>
<div>"For centered monoclinic lattices only the CXZ setting</div>
<div>is supported and the *monoclinic angle must be
gamma*"(pg. 39).</div>
</div>
<div><br>
</div>
<div>I've also tried with B2/m11, with the following error:</div>
<div><br>
</div>
<div>
<div> <b>next is sgroup </b></div>
<div> > sgroup (16:08:43) error: alpha = 93.300000
and not equal 90. Exiting now.</div>
<div> error: alpha = 93.300000 and not equal 90. Exiting
now.</div>
<div> error: alpha = 93.300000 and not equal 90. Exiting
now.</div>
<div> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div>
<div> error: command /home/daniel/wien2k/14.2/sgroup -wi
btdmttf_tcnq.struct -wo btdmttf_tcnq.struct_sgroup
-set-TOL=0.00001 failed </div>
<div> <b>n stop error n </b></div>
</div>
<div><br>
</div>
<div>-------------------------------------</div>
<div>Details</div>
<div>------------------------------------</div>
<div>
<div>I am running wien2k version 14.2 on a machine of type
cluster with Fedora 20 operating system, ifort (IFORT)
14.0.1 20131008 fortran compiler, and default math
libraries.</div>
<div>The purpose of my calculations is to get a good density
to perform QTAIM.</div>
<div><br>
</div>
<div>I am using w2web with the default values and 80 k-points
in full BZ.</div>
</div>
<div>-----------------------------------------------------------------------------------------------------------------</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you in advance,</div>
<div><br>
</div>
<div> Daniel</div>
</div>
</blockquote>
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