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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<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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