<div dir="ltr">Ok, thank you very much for your anwer<br><div><div class="gmail_extra"><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
But, just to remind you:<br>
the more the size of the basis set is large, the less the results will<br>
depend on the choice of the atomic radii RMT.<br>
<br></blockquote><div>yes, sure. (I am using a quite big size of the basis set, but if I increase it more my code for resonant spectroscopies will essentially explodes !)<br><br></div><div>Thank you very much<br><br></div>
<div>Fabiana<br><br><br><br><br><br></div><div><br><br><br> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Thu, 22 Aug 2013, Fabiana Da Pieve wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k developers and users<br>
<br>
I am running several TB-mBJ calculations to be compared with some GW results for organic crystals. My aim is to plug the mBJ .vcould and .r2v into a code for<br>
resonant spectroscopies (if it comes out that mBJ describes well the electronic structure of the systems).<br>
The calculations are running and I see that indeed the GGA starting gap is *slowly* opening, very good sign. But I also would like to check what Prof. Blaha<br>
suggested some time ago, i.e. to use the "c" parameter from graphite, as the average of gradrho/rho might be ill-defined for my open structures.<br>
<br>
Now, for my open structures, I needed to choose a certain radius for the carbon atoms, which is different from the one that wien2k was suggesting when I constructed<br>
the .struct file from an .xsf file.<br>
<br>
So, when I launch the calculation for graphite (in order ot use the resulting "c" parameter also for my open structures), do I have to set the same radius I have<br>
chosen for the carbon atoms for my open structures, or leave it as it is chosen by Wien2k ?<br>
<br>
I think that in the APW method results should be in principle independent on the choice of the radius (I hope I am not totally wrong here), but I guess somehow it<br>
could influence gradrho/rho.<br>
<br>
Thank you very much<br>
<br>
Fabiana<br>
VUB, Free University of Brussels<br>
<br>
<br>
<br>
</blockquote>
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