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
<pbl...@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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