[Wien] -- (new subject) Spin-orbit Re: Wien digest, Vol 1 #83 - 40 msgs --

[Lars Lykke]

I am myself new to WIEN2k but as far as I know it depends on whether or
not you have a spin-polarised case
(page 46 in the WIEN2k UserGuide):

-In both cases you should first run a scf cycle to convergence in order
to save some time in the end (run[sp]_lapw)
-Then save your work (save_lapw)
-If you have a spin-polarised case you should use "initso_lapw" to make
sure you have the right input files for a spinorbit calculation (with
the right symmetry). These are NOT present as default. If you're in a
non-spinpolarised case you can just settle for copying the input files
for the scf cycle (i.e case.in1 -> case.in1c)

After you've made sure you have all the input files for a spin-orbit scf
cycle you should be home safe with
 "run_lapw -so"

So in short it should be:

init_lapw
run_lapw
initso_lapw (check for ALL input files!)
run_lapw -so

Best Regards

Lars Lykke

On Wed, 2004-12-15 at 15:58, Belkadi Amina wrote:
> dear wien users
> i want to make calculation of properties whit spin orbite and i don't
> know the step so if you want to telle me how i do
> so shall i launch init_lapw -so firstly or what i don't know so help
> me please and thank you
> 
> 
> 
> 
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