Re: [Wien] mBJ parameters

2014-03-26 Thread tran 

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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[Wien] mBJ parameters

2014-03-26 Thread njudyp 
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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