Hi, The parameters A, B and e have to be specified at lines 1, 2 and 3 of case.in0abp, respectively. If they are present, then they are read (in free format) and used. If case.in0abp is empty, then the values a=-0.012, b=1.023, p=0.5 (original mBJ) are used.
F. Tran On Wed, 26 Mar 2014, nju...@sina.com wrote:
Dear all I 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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