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<p>No, this is not correct; if you want to make NbSe2.4 then you make a supercell that has 3 formula units, that would be Nb3Se9, then you remove one Se to have Nb3Se8=NbSe2.4</p>
<p>From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4<br>
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<p>But if you change the number of electrons then you are not removing atoms</p>
<p>If you want to make an "intermediate" element, for example, something between Mg and Al in MgB2 then you can add electrons to Mg in the struct file and in the *.in2 file, then you would have (Mg,Al)B2, this is the "virtual crystal approximation"</p>
<p>This virtual crystal approximation has been used to explain the experimental results for the Al and C doping of MgB2;
<span>(Mg,Al)B2 and Mg(B,C)2</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep103@gmail.com><br>
<b>Enviado:</b> domingo, 25 de diciembre de 2016 07:35:44 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] Regarding change of stoichiometry formula</font>
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<div dir="ltr">Dear Wien2k users,
<div> I want to change NbSe3 to NbSe2.6 in Wien2k by creating supercell of NbSe3. I have read about how to add or remove electrons in .in2 file. How will I decide that this number of electrons should be removed so that I could get
NbSe2.6. Thanking you in advance</div>
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<div>Regards</div>
<div>Mandeep Kumar Hooda</div>
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