[Wien] MBJ potential for charged cells ...

[Vladimir Timochevski]

Dear Prof. Blaha,

Thanks a lot for your reply and for your tests. At least I know now that 
there should be no limitations from theoretical point of view. I will 
recheck my setup more profoundly ...
Thanks a lot again.

Vladimir.


On 04/15/11 07:33, Peter Blaha wrote:
> I cannot verify your problem.
>
> I've created a small Si supercell with one Al atom and charged it.
>
> mBJ runs smoothly also for charged cells, there is (to my knowledge) 
> no limitation..
>
> Am 14.04.2011 19:29, schrieb Vladimir Timochevski:
>> Dear WIEN2K experts,
>>
>> I would greatly appreciate your advice on the following subject.
>> I am studying a magnetic impurity in silicon, and to get a correct 
>> band gap for Si matrix, I am trying to use MBJ potential. My impurity 
>> is ionic, and I need to do a charged cell
>> calculation. With PBE everything works fine, but with MBJ lapw0 
>> fails,calculating the gradients. It seems it does not really like the 
>> compensation charge in *.inm. As soon as I
>> change the background charge from -2.0 to 0.0, lapw0 works well.
>> Are there any principle limitations why MBJ fails with charged cells, 
>> or there is something else I am missing here?
>> Thanks a lot in advance for your advices.
>>
>> Vladimir.
>>
>> ===========================================
>> Dr. Vladimir Timoshevskii (Timochevski)
>> Department of Physics, McGill University,
>> 3600 rue University, Montreal, QC
>> Canada H3A 2T8
>> Tel: +1 (514) 396-8935
>> Fax: +1 (514) 398-8434
>> ===========================================
>>
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>


-- 
===========================================
Dr. Vladimir Timoshevskii (Timochevski)
Department of Physics, McGill University,
3600 rue University, Montreal, QC
Canada H3A 2T8
Tel: +1 (514) 398-5729
Fax: +1 (514) 398-8434
===========================================