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

2016-01-21 Thread Bin Shao 
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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Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

2016-01-21 Thread tran 

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

2016-01-21 Thread 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, t...@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
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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