[Wien] mBJ parameters

njudyp at sina.com njudyp at sina.com
Wed Mar 26 09:22:31 CET 2014


Dear allI read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned that one can set some other mBJ parameters. However, I find, in the user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My question is that what is the format of the case.in0abp? When I do the mBJ calculation follow the step in user's guide, I find the empty case.in0abp has been created. If I add the 3 parameters in the case.in0abp before the mBJ scf calculation then I is using the new parameters?
best wishes!
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