<div dir="ltr"><div>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 resonant spectroscopies (if it comes out that mBJ describes well the electronic structure of the systems).<br>
</div>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 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>
<div><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 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 chosen for the carbon atoms for my open structures, or leave it as it is chosen by Wien2k ?<br>
<br></div><div>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 could influence gradrho/rho. <br><br></div>
<div>Thank you very much<br></div><div><br>Fabiana<br></div><div>VUB, Free University of Brussels<br></div><div><br> <br></div></div>