[Wien] About EECE & SO

[Francisco Garcia]

Dear users,

I have a question about the order in which -so and -eece calculations are run.

(a) First -so. In the userguide, the steps are

runsp_lapw... (without -so flag)----->initso------->runsp_lapw -so......

I would like to know if above set of steps is equivalent to any of the
two steps below:

(i)  initso ---> runsp_lapw... (without -so flag) ---> runsp_lapw -so.....
(ii) initso ---> runsp_lapw -so...... (bypass the no-so step and
directly run so)

(b) Next -eece. This is not clear in the userguide but I came up with
two possibilities below. I would like to know if they are equivalent.

(i) runsp_lapw (without -eece) -----> runsp_lapw -eece
(ii) runsp_lapw -eece    (direct calculations)


(c) Finally -eece and -so together. It is not clear which one comes
first. I came up with the following possibilities and I would like to
know which one is recommended.

(i) runsp_lapw... (without -so and -eece
flags)----->initso------->runsp_lapw -so (without -eece
flag)-------------> runsp_lapw -so -ecce.....
(ii) runsp_lapw... (without -so and -eece flags)----->runsp_lapw -eece
(without -so flag)-------->initso-------> runsp_lapw -so -ecce.......
(iii) initso-------> runsp_lapw... (without -so and -eece
flags)----->runsp_lapw -eece (without -so flag)--------> runsp_lapw
-so -ecce......
(iv) initso-------> runsp_lapw... (without -so and -eece
flags)----->runsp_lapw -so (without -eece flag)--------> runsp_lapw
-so -ecce......
(v)  initso--------> runsp_lapw -so -ecce..........

I personally prefer to begin with initso from the onset (so that any
symmetry changes from nso to so is avoided) and then runsp_lapw -so
-ecce,,,,,,.However I could be wrong in my reasoning so I will
appreciate any suggestions from experienced users on the best way to
proceed. My main issue has to do with accurate energetics. Sometimes,
the total energies are dependent on the order in which the
calculations are carried out.

Thank you.