[Wien] Spin densities in up and down cases

[Gavin Abo]

I read in the abstract [1] that GGA for the spin contamination was 
proposed and investigated.  I don't have access to the full paper.  Did 
they conclude if the result they obtained were valid or not?  As I saw a 
statement on Wikipedia [2] that spin contamination calculated with 
Kohn-Sham DFT codes may not necessarily be correct.

I know the WIEN2k webpage [3] talks about Kohn-Sham.  I'm not that 
familiar with the implementation(s) of hf in WIEN2k.  Is the calculation 
that is does or can it be set to do the unrestricted Hartree-Fock (UHF) 
that [1] and [2] mentions?

[1] https://doi.org/10.1063/1.2737773
[2] https://en.wikipedia.org/wiki/Spin_contamination
[3] http://susi.theochem.tuwien.ac.at/lapw/index.html

On 4/18/2020 10:40 AM, Tran, Fabien wrote:
> I do not have experience with spin contamination, but without being sure it may not be that trivial to calculate for solids.​
> https://www.mdpi.com/1420-3049/24/3/505
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of pachineela rambabu <rams.hcu at gmail.com>
> Sent: Saturday, April 18, 2020 5:23 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Spin densities in up and down cases
>    
>
> Dear Sir, I want to calculate spin contamination from wien2k as suggested in the paper "The Journal of Chemical Physics 126, 214104 (2007).
>
>
> Thanks,
>
>
> On Sat, Apr 18, 2020, 20:08 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:
>   
> If this is rho_up-rho_down​ that you want to integrate, then this is the spin magnetic moment.
>
> When a calculation is finished, the integral of spin magnetic moment is printed in case.scf.
>
> :MMTOT is for the unit cell
>
> :MMI001, :MMI002, etc. are for the atomic spheres
>
> :MMINT is in the interstitial region
>
>
>
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at>  on behalf of pachineela rambabu <rams.hcu at gmail.com>
> Sent: Saturday, April 18, 2020 3:21 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Spin densities in up and down cases
>    
>
> Dear Tran, thank you very much for the reply. I want to find the spin densities difference and integrate the difference up to difference less than zero.
>
>
> thanks,
>
>
> On Sat, Apr 18, 2020, 18:47 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:
>   
> The files case.clmup and case.clmdn ​contain the up and down electron densities.
>
> But without knowing what you want to do, we can not help you more.
>
>
>
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at>  on behalf of pachineela rambabu <rams.hcu at gmail.com>
> Sent: Saturday, April 18, 2020 3:02 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Spin densities in up and down cases
>    
>
> Dear wien2k,
>                         I want to get spin up and down density files from wien2k. How to get them.
>
>
> Thanks,