[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

[Peter Blaha]

In addition to what Fabien was saying:

If you are using 14.2 there was a fix for the off-diagonal 
matrix-elements and when doing  LDA+U AND spin-orbit, one should 
probably change

runsp -orb -so      to

runsp -orb -so -orbdu

This is a suggestion from Jan Kunes, personally I have no experience 
with it, but it may be of importance for certain cases.

Regards

On 01/21/2016 11:04 AM, tran at theochem.tuwien.ac.at wrote:
> With solids containing open d-shell, it is usually possible
> to stabilize several solutions corresponding to different
> occupations of the d-orbitals.  Which solution one finds, may
> depends on the electron density used at the beginning of the
> SCF procedure. A good criteria is to choose the solution that
> has the most negative total energy (:ENE in case.scf).
>
> F. Tran
>
> On Thu, 21 Jan 2016, Bin Shao wrote:
>
>> Dear all,
>> I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found
>> that the
>> results with different sequence of doing +U and SOC were different,
>> i.e., if
>> you first do +U calculation and then +SOC, the result is different
>> from that
>> of first doing SOC and then +U. Shouldn't that be the same? What is the
>> right way to do GGA+U+SOC calculation?
>>
>> Best,
>>
>> Bin Shao
>>
>>
>>
>>
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-- 

                                       P.Blaha
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