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<div><span style="font-family:Arial; font-size:12pt">Thanks everyone for the advices.<br>
But I think I am facing a bigger problem. I would like to analyse the interface between a metal and a semiconductor, but many issues come to my mind:<br>
1. how should I define the system? I will have a system requiring smearing while the other won't;<br>
2.how to relate celldm() to the correct system?<br>
3.still the building of "CELL_PARAMETERS" card is obsure to me for this kind of mixed system.<br>
Thank anyone who wants to help.<br>
Lorenzo.<br>
<br>
Sent from my ASUS</span><span style="font-family:Arial"><br>
<br>
-------- Messaggio originale --------<br>
Da:Giuseppe Mattioli <br>
Inviato:Wed, 21 Sep 2016 15:39:03 +0200<br>
A:pw_forum@pwscf.org<br>
Oggetto:Re: [Pw_forum] mixed supercells<br>
<br>
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And if you have no experimental hint of the behavior of cell parameters at the interface you can start by averaging the parameters, with a (hopefully
<br>
little) strain of both materials.<br>
<br>
HTH<br>
<br>
Giuseppe <br>
<br>
On Wednesday, September 21, 2016 03:09:49 PM Jess Wellendorff wrote:<br>
> The VNL "Interface Builder" would make it very easy for you to build a<br>
> minimum-strain interface:<br>
> <br>
> <a href="http://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html">
http://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html</a><br>
> <br>
> On 09/21/2016 03:04 PM, Lorenzo Paulatto wrote:<br>
> > Dear Lorenzo,<br>
> > you cannot specify different periodicity, you have to build a<br>
> > super-cell, as big as the 3x3 cell of the first material, or the 2x2<br>
> > cell of the second, then you fill it with 9 units of the first<br>
> > material and 4 of the other. This can be done by hand (the first time<br>
> > it'll take you an hour or two), or there are some softwares that can<br>
> > help you I have never used one, as hence I cannot recommend any.<br>
> > <br>
> > <br>
> > On 21 September 2016 at 14:46, Lorenzo Pedrazzetti<br>
> > <lorenzo.pedrazzetti@polimi.it <<a href="mailto:lorenzo.pedrazzetti@polimi.it">mailto:lorenzo.pedrazzetti@polimi.it</a>>><br>
> > <br>
> > wrote:<br>
> > Good afternoon,<br>
> > <br>
> > I am trying to model the interface between two solid with<br>
> > different cella parameter. By looking at their experimental cell<br>
> > value I am supposed to stack a 3x3 slab onto a 2x2 slab made of<br>
> > different material.<br>
> > <br>
> > My problemi s the “CELL_PARAMETERS†card; i found some<br>
> > difficulties to understand how to specify the different<br>
> > periodicity of the two materials.<br>
> > <br>
> > Thanks a lot,<br>
> > <br>
> > Lorenzo.<br>
> > <br>
> > <br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > Pw_forum@pwscf.org <<a href="mailto:Pw_forum@pwscf.org">mailto:Pw_forum@pwscf.org</a>><br>
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