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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