[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Peter Blaha]

1) As was mentioned before, check how an scf cycle is performed:

cat :log

You see all commands issued in this directory and you should see, that 
only the lapwso, lapw2 and mixer steps have a   -orb  option, but not lapw1.

In a SO calculation we apply -orb ONLY to the lapwso step, not to lapw1.

2) If you are not sure if a switch should be set or not, you can do 2 
things:

x tetra -h            or
x spaghetti -h        lists all possible switches of tetra/spaghetti and 
as you can see,   -orb is not present. You should not use it (but it 
does not harm).

Alternatively, do the calculations with /without -orb. If the results 
are the same, you are ok. If the results differ, you have to think (or 
ask) what you should do.


And finally:

lapw1 calculates KS eigenvalues and lapwso adds SO to the previously 
found states. The orbital potential should of course only be applied 
ONCE, and we do it in lapwso (for SO calc.), but in lapw1 for non-so 
calculations.

For lapw2 -orb is only an "output"-option. With -orb it calculates the 
density matrices (needed as input for the program orb), otherwise it 
does not.  For SO calculations   -orb should NEVER be used, because for 
SO the density matrices have to be calculated in lapwdm.


On 07/18/2018 09:08 AM, Anup Shakya wrote:
> Dear Prof. Laurence,
> 
> Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn.
> I used the command as suggested by you but I have one query as to 
> whether I should combine SO and U for spaghetti or not?
> 
> x lapw1 -band -up
> x lapw1 -band -dn
> x lapwso -orb -up
> x spaghetti -up -orb -so ???
> 
> Similarly I had used the following commands for DOS.
> 
> x lapw2 -qtl -so -up -orb
> x tetra -up -so -orb
> x lapw2 -qtl -dn -so  -orb
> x tetra -so -dn -orb
> 
> So, for the DOS plots also should I use "orb" and "SO" for only
> x tetra -so -up -orb and remove "orb" from x lapw2 -qtl -up/dn??
> Looking forward to hearing from you.
> 
> Anup Pradhan Sakhya (Ph.D.)
> 
> 
> 
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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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