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?
Divergence problem of GGA+U calculation for In2O3 with In_d_gw potcar
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hoya84
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Divergence problem of GGA+U calculation for In2O3 with In_d_gw potcar
Last edited by hoya84 on Fri Feb 01, 2013 6:39 am, edited 1 time in total.
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support_vasp
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Re: Divergence problem of GGA+U calculation for In2O3 with In_d_gw potcar
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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