[Wien] Spin densities in up and down cases

[Tran, Fabien]

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.


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