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<div class="moz-cite-prefix">1. After the SCF, look at the file
case.scf to see the energy position of the semicore states <br>
<br>
2. Modify the Emin value in the file case.in2 file in such a way
to avoid them in the electron charge density calculation. It
should be around -1 Ry if I remember. <br>
<br>
x lapw2 <br>
<br>
3. Follow the procedure proposed by the w2web interface<br>
<br>
4. More details are provided in the userguide<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
<br>
Le 5/11/2013 1:20 PM, Mamta Chauhan a écrit :<br>
</div>
<blockquote
cite="mid:CAEwq_UtrsOAnb4J2ff040sMHto3WPw=wP45U=RpR3zBCVYqqHw@mail.gmail.com"
type="cite">
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<div>Dear Users,<br>
<br>
</div>
I am calculating electron charge density for the first time
for TiC compound. Kindly, suggest me how to remove semi core
states in this calculation.<br>
<br>
</div>
With Regards,<br>
</div>
Mamta<br>
</div>
<br>
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