[Wien] Spin densities in up and down cases

[Tran, Fabien]

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of pachineela rambabu <rams.hcu at gmail.com<mailto: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,
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