Divergence problem of GGA+U calculation for In2O3 with In_d_gw potcar
Posted: Fri Feb 01, 2013 6:39 am
Hi,
Recently, I have tried to carry out GGA+U calculation for In2O3.
I use potcar file in In_d_GW folder.
Even though there is no problem with GGA calculation, when I turn on the +U option, the electronic step is not converged.
I attemped to solve that problem by controlling the charge density mixing parameters, but I failed.
Is there any alternatives to deal with above problem?
Recently, I have tried to carry out GGA+U calculation for In2O3.
I use potcar file in In_d_GW folder.
Even though there is no problem with GGA calculation, when I turn on the +U option, the electronic step is not converged.
I attemped to solve that problem by controlling the charge density mixing parameters, but I failed.
Is there any alternatives to deal with above problem?