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<p>There are approximations done in doping, for example;</p>
<p>NaCl with 25% doping of K</p>
<p>Take the normal NaCl cell then you make a supercell with "supercell" and make a cell of 1x1x1 and save it as "P", in this new cell you will have 4 Na atoms and 4 Cl atoms<br>
</p>
<p>P LATTICE,NONEQUIV. ATOMS 8 <br>
MODE OF CALC=RELA unit=ang <br>
10.215864 10.215864 10.215864 90.000000 90.000000 90.000000<br>
Na<br>
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<p>NaCl_super.struct:ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
NaCl_super.struct:ATOM 2: X=0.50000000 Y=0.50000000 Z=0.00000000<br>
NaCl_super.struct:ATOM 3: X=0.50000000 Y=0.00000000 Z=0.50000000<br>
NaCl_super.struct:ATOM 4: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
</p>
<p>Cl<br>
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<p>NaCl_super.struct:ATOM 5: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
NaCl_super.struct:ATOM 6: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
NaCl_super.struct:ATOM 7: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
NaCl_super.struct:ATOM 8: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
<br>
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<p>so you replace one by K.</p>
<p>Then with sgroup you will get a more symmetric cell<br>
</p>
<p>The problem is that you have a "crystalline doping", that is, K is ordered in the crystal</p>
<p><br>
</p>
<p>Now, if you need 20% that's a bit more difficult, but if you need 2% that is very difficult since you need a cell with 50 atoms so you replace one, this is quite computer demanding<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep103@gmail.com><br>
<b>Enviado:</b> lunes, 28 de diciembre de 2015 06:45 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] Regarding doping</font>
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<div>Dear Wien2k users<br>
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I am new to wien2k. I want to know how to dope any material in wien2k. Experimentally I know how to do it but in wien2k I am unaware of it. For eg. If I want to dope ZrTe5 with Ni of 20 concentration or something else. Experimentally
I know at which atom Ni sits and I can assign wyckoff position of that atom to nickel. So please explain me in very simple way how to do it in wien2k. And my second question is regarding TEMP by smearing. What is the use of this function. I'll really grateful
to you for the help<br>
<br>
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Thanking you in advance <br>
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Mandeep Kumar Hooda<br>
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