Dear Wien2k developers and users 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). 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.
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. 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 ? 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. Thank you very much Fabiana VUB, Free University of Brussels
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