[gpaw-users] Spin Polarized Calculations

[Michael F. Peintinger]

Hi Rolf,

On Thu, 2010-07-22 at 22:49 +0200, Rolf Wuerdemann wrote:

> Hmm - I'm quite not sure ....
> a) What do you think "range(43, 43)" will evaluate to?
> 	(O.K. it's the last step, but ....)

You're right. it was a snipped of the code. In the original i had an if
icluded that avoided i=j

> b) If you don't fix the magnetic moment the system will "relax"
> 	to the lowest possible magnetic moment - so:
> 	"occupations=FermiDirac(width=0.1, fixmagmom=True)"
> 	in the GPAW-calculator-setup may help. If you set the
> 	initial magnetic moments, the calculation should
> 	be spin-polarized - you don't need to set
> 	spinpol=True in this case. If you set fixmagmom,
> 	your calculation will get "spin-seperated" as I
> 	call this - the evaluation will be done for
> 	both spin-channels seperate - and the system
> 	will be forced to the resulting magnetic moment
> 	(no way to escape) - Attention: you will get
> 	_two_ fermi levels (one for each spin-direction)
> 	if you use this option.

Ups. I forgot to use fixmagmom. I added it and restarted the
calculation. Thanks!

> c) you are working on a two times positive charged system -
> 	do you want this?

Yes! It is a two times positively chardged dimer.

> d) if you are using fixmagmom, you may get convergence
> 	issues - perhaps some changes on the mixer will
> 	help

> PS: If you want, we can also switch to german
I'd prefer english. Maybe this conversation is also helpful to others!

Thanks again and kind regards

Michael


-- 
Dipl. Chem. Michael F. Peintinger

Institute of Physical
and Theoretical Chemistry

Wegelerstr.12
D-53115 Bonn

Phone: 0228/73-2998
E-Mail: mpei at thch.uni-bonn.de