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<div class="moz-cite-prefix">Without the La1Bi1S3.struct file, it is
hard to say. Look at the core leakage of your Bi and La atoms,
the values of 14.061 and 15.406, respectively, look huge. If you
check the La1Bi1S3.struct file, the RMT values for the Bi and La
atoms might be unreasonable too small. Perhaps you manually set
the RMT too small. It is recommended to use setrmt to set the
RMT; if the program is setting it too small, it is probably
because something is very much wrong with your La1Bi1S3.struct
file. It might be that you accidentally entered the angstrom
values of the lattice constants with bohr selected in StructGen
(i.e., forgot to select angstroms in the drop down), which is
known to commonly happen [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12990.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12990.html</a>
,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04638.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04638.html</a>
]. It is also quite common for the structure parameters to be
entered in the wrong setting [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06109.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06109.html</a>
].<br>
<br>
On 3/26/2016 5:07 AM, sikander Azam wrote:<br>
</div>
<blockquote
cite="mid:CAK4Azjc2_b1svcPAbrd6_HOuYgRx9yLyq+Wskd_qb9kkaHV7zw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear All
<div>I have the following problem, please help me how to fix it.<br>
<div><br>
</div>
<div>
<div> </div>
<div> SELECT ENERGY to separate core and valence states:</div>
<div> recommended: -6.0 Ry (check how much core charge
leaks out of MT-sphere)</div>
<div> ALTERNATIVELY: specify charge localization</div>
<div> (between 0.97 and 1.0) to select core state</div>
<div>-6.0</div>
<div><br>
</div>
<div>:WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div>
<div>:WARNING: ORBITAL: 5P -6.497 -6.495</div>
<div>:WARNING: ORBITAL: 4F -10.940 -10.939</div>
<div><br>
</div>
<div>:WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div>
<div>:WARNING: ORBITAL: 5P -6.497 -6.495</div>
<div>:WARNING: ORBITAL: 4F -10.940 -10.939</div>
<div><br>
</div>
<div>:WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div>
<div>:WARNING: ORBITAL: 5P -6.497 -6.495</div>
<div>:WARNING: ORBITAL: 4F -10.940 -10.939</div>
<div><br>
</div>
<div>:WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div>
<div>:WARNING: ORBITAL: 4D -7.505 -7.503</div>
<div><br>
</div>
<div>:WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 5P* -8.311 -8.309</div>
<div>:WARNING: ORBITAL: 5P -6.497 -6.495</div>
<div>:WARNING: ORBITAL: 4F -10.940 -10.939</div>
<div><br>
</div>
<div>:WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div>
<div>:WARNING: ORBITAL: 4D -7.505 -7.503</div>
<div><br>
</div>
<div>:WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div>:WARNING: touch .lcore and run scf-cycle with core
density superposition</div>
<div>:WARNING: Or: rerun lstart with lower E-core
separation energy </div>
<div>:WARNING: ORBITAL: 4D* -7.724 -7.721</div>
<div>:WARNING: ORBITAL: 4D -7.505 -7.503</div>
<div>LSTART ENDS</div>
<div>1.427u 0.027s 0:10.38 13.8%<span class="" style="white-space:pre"> </span>0+0k
0+7240io 0pf+0w</div>
<div>WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 14.061 Bi CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div>WARNING: 15.406 La CORE electrons leak out of
MT-sphere !!!!</div>
<div> check La1Bi1S3.outputst how much core charge
leaks out </div>
<div> if you continue, file .lcore will be created and
the scf-cycle</div>
<div> will be run with core-density superposition</div>
<div> alternatively you can rerun lstart with a
smaller ECORE </div>
</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks in advance</div>
<div>Regards</div>
<div>sikander</div>
</div>
</blockquote>
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