[Wien] AFM calculations

[Lawal Mohammed]

Thanks a lot Prof. Peter.

I run a test case with O2, I got a difference of about 0.04Ry. With sp calculations having the lower energy.

Regards
 
Lawal 

 

    On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:  
 
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 Because for cohesive energies you need the ground state energies of the 
atoms/molecules involved.

And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a 
spin polarized calculation.

Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 
2 directories) with otherwise identical parameters. Which energy is lower ?

Am 24.04.2018 um 05:19 schrieb Lawal Mohammed:
> Dear Prof. Peter,
> 
> Thanks a lot for the explanation. I have another question in this regard.
> Please why do we have to do spin-polarized calculation for O2 *(or for 
> non-closed shell elements)* as mentioned in the FAQ page under 
> *Calculations of cohesive or formation energies 
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html>*?
> 
> Thanks very much for your time.
> 
> Kind regards.
> 
> */Lawal
> /*
> 
> 
> 
> 
> 
> On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha 
> <pblaha at theochem.tuwien.ac.at> wrote:
> 
> 
> Without SO: You can either use runafm (if you can figure out the correct
> symmetry operation which transforms spin-up into spin-dn atoms) OR
> runsp_lapw (takes twice as much cpu time, but is "simpler").
> 
> With SO you must use runsp. runafm does not support spin-orbit.
> 
> 
> Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
>  > Dear respected Developers and Users,
>  >
>  > I am trying to understand how to do AFM calculations with SO. I read
>  > section 4.5.4 of the UG and check some threads in the wien list.
>  >
>  > The way I understand it, one can choose either of the two options.
>  >
>  > 1-run runsp_lapw and then do scf with SO
>  >
>  > OR
>  >
>  > 2-runafm_lapw and then do SO
>  >
>  > I may probably be wrong. I want to test run with Fe2O3.
>  >
>  > Any advice is highly appreciated.
>  >
>  > Regards
>  >
>  > */Lawal
> 
>  > /*
>  >
>  >
>  >
>  >
>  >
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-- 
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