[Wien] Comparison of total energy from mBJ calculations

[Peter Blaha]

But you should have a good reason why you do this !!!!

mBJ potentials are a priori NOT GOOD DFT ground state potentials and for 
most materials PBE-GGA will give a better electron density than mBJ.

There are a few exceptions, eg. when PBE gives you a metal, but mBJ an 
insulator leading to some reoccupation of certain orbitals and thus to a 
modified electron density.

On 07/04/2017 01:41 PM, tran at theochem.tuwien.ac.at wrote:
> mBJ is only a potential and not an energy functional. By default, this
> is LDA which is used for the energy. LDA is not the most accurate
> functional for total energy, but you can use another functional for
> the energy (still keeping mBJ for exchange potential and LDA for
> correlation potential).
>
> On Tuesday 2017-07-04 13:33, shivaprasad shastri wrote:
>
>> Date: Tue, 4 Jul 2017 13:33:35
>> From: shivaprasad shastri <shastri1992 at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users
>> <wien at zeus.theochem.tuwien.ac.at>
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Comparison of total energy from mBJ calculations
>>
>> Dear Prof. Peter Blaha,
>>
>> I am using mBJ exchange potential to perform calculations on Heusler
>> compounds in Wien2k 16.1. My question is, Is it correct , for
>> instance, to
>> compare the total energies of ferromagnetic and anti-ferromagnetic
>> state of
>> the same compound to know the right ground state of the system.
>>
>>
>> Thank you.
>>
>>
>>
>>
>>
>> Shivprasad Shastri
>> Project Associate,
>> School of Engineering,
>> IIT Mandi.
>> Himachal Pradesh.
>>
>>
>>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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