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<p>Before that happens with case2.struct, did you see a negative
position in rstruc error during symmetso?</p>
<p>Not sure if it helps or not, but does the error still happen when
gamma in case2.struct is fudged a little to 120.1 [1]?<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 8/29/2019 2:55 PM, Huseyin Ucar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7339835B-B801-4D17-8FE8-4FA79C27E566@cpp.edu">
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<p class="MsoNormal"><span style="font-size:11.0pt">Dear WIEN2k
Developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am using
WIEN2k 18.1 to run a SO calculation and get the MAE and
magnetic moments of impurity doped 1*2*2 supercells of
(LaxCe1-x)Co5. In one calculation, I have 25% Ce in LaCo5
doped at the (0,0,0.5) site. This struct file named as
case1.struct initializes just fine after the initso_lapw
magnetized along the 100 direction i.e. spin-orbit ready to
run.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">However, in
the other calculation, I have 25% La doped at the same site
(0,0,0.5) in CeCo5. This struct file is case2.struct and it
gives the error below when I want to run the kgen after
initso_lapw. Clearly there is an issue with the case2.struct
file but I cannot figure out what. After all, it is very
similar to case1.struct. What happens is when I do say “yes”
to “do you want to use the new structure in your
calculations” it obliterates the case2.struct file so there
is nothing to read as you see below. One thing I was able to
notice was that the atom at the (0, 0.5,0.5) site in
case2.struct is not coordinated fully as it does in
case1.struct file.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">As for the
lattice parameters, I am basically approximating based on
the lattice parameters of LaCo5 and CeCo5 depending on their
percentage.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am also
attaching the case1.in1 and case2.in1 files which are the
same in both, and below are some more details that could
help:
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">XC : LSDA<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">k=512<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">RKmax=9<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Gmax=14<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Error
message:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">---->Please
enter Number of k-points in full BZ (default: 512):
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">forrtl:
severe (24): end-of-file during read, unit 20, file
/home/faculty/hucar/WIEN2k/37-LaCeCo5_opt_ctoa_75p_Ce/37-LaCeCo5_opt_ctoa_75p_Ce100/37-LaCeCo5_opt_ctoa_75p_Ce100.struct<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Image
PC Routine Line
Source
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">kgen
0000000000458D5B Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">kgen
000000000041E9B2 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">kgen
0000000000404379 MAIN__ 169 main.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">kgen
0000000000403F22 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">libc-2.17.so
00002B1629338495 __libc_start_main Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">kgen
0000000000403E29 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">>>><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Stop error<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Any help is
appreciated. <o:p>
</o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Huseyin</span></p>
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cite="mid:7339835B-B801-4D17-8FE8-4FA79C27E566@cpp.edu">
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