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<div style="margin-top:0;margin-bottom:0;"><font face="Calibri,Arial,Helvetica,sans-serif"><span id="divtagdefaultwrapper">Hitchhikers Guide to the Galaxy:</span></font></div>
<div style="margin-top:0;margin-bottom:0;">Page 24, third paragraph;</div>
<div style="margin-top:0;margin-bottom:0;">On Christmas day you should NOT contradict anyone!<br>
Because they are too drunk to write back<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 delamora <delamora@unam.mx><br>
<b>Enviado:</b> domingo, 25 de diciembre de 2016 03:45:47 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Regarding change of stoichiometry formula</font>
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<p><font face="Calibri,Arial,Helvetica,sans-serif" color="black" size="3"><span style="font-size:12pt;" id="divtagdefaultwrapper"><font size="2"><span style="font-size: 12pt;">Hitchhikers Guide to the Galaxy:</span></font></span></font></p>
<p>Page 24, third paragraph;</p>
<p>On Christmas day you should contradict anyone!<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 delamora <delamora@unam.mx><br>
<b>Enviado:</b> domingo, 25 de diciembre de 2016 12:47:44 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Regarding change of stoichiometry formula</font>
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8/3=2.4 ?????<br>
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<div class="PlainText">*****<span><b><span style="font-size: 12pt;">Sorry, it is early in the morning (12:10 pm) Christmas day</span></b></span>***********<br>
In general, just to remove one atom in such a small supercell will give not realy good results<br>
As it would lead to artificial symmetry, therfore, use better larger supercells and remove several atoms<br>
from different sites and finally average over various different configurations<br>
------<b><span style="font-size: 12pt;">Although </span><span style="font-size: 12pt;">a large supercell is expensive</span></b><br>
Maybe ATAT helps.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora@unam.mx]<br>
Gesendet: Sonntag, 25. Dezember 2016 19:09<br>
An: wien@zeus.theochem.tuwien.ac.at<br>
Betreff: Re: [Wien] Regarding change of stoichiometry formula<br>
<br>
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<br>
<br>
>From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4<br>
<br>
But if you change the number of electrons then you are not removing atoms<br>
<br>
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"<br>
<br>
This virtual crystal approximation has been used to explain the experimental results for the Al and C doping of MgB2; (Mg,Al)B2 and Mg(B,C)2<br>
<br>
________________________________<br>
De: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep103@gmail.com><br>
Enviado: domingo, 25 de diciembre de 2016 07:35:44 a. m.<br>
Para: wien@zeus.theochem.tuwien.ac.at<br>
Asunto: [Wien] Regarding change of stoichiometry formula<br>
<br>
Dear Wien2k users,<br>
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<br>
<br>
<br>
<br>
Regards<br>
Mandeep Kumar Hooda<br>
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