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From: Eduardo Anglada
To: SIESTA-L@listserv.uam.es
Sent: Thursday, April 03, 2008 4:52 PM
Subject: Re: [SIESTA-L] Spin polarization
Hi!
This is José Soler answer:
"Without discarding the effect of imperfect density matrix
normalization, it seems to me that the
Dear Eduardo (and José),
I don't think I can imagine some way in which incomplete scf convergence
could cause the deviation, since the DM is supposed to be normalized at each
step, correct me if I'm wrong... The electronic temperature might be able to
cause such thing, but I'm definitely getting t
Hi!
This is José Soler answer:
"Without discarding the effect of imperfect density matrix
normalization, it seems to me that the most likely cause
of that small deviation from 1 is an incomplete scf
convergence, or an excessive electronic temperature."
Regards,
Eduardo
On 02/04/2008, at 11:5
Thank you! Now I have got a deeper understanding about the spin polarized
calculations.
--
Sincerely
Jiaye Li
==
Li, Jiaye
Graduate Student(China University of Geosciences, China)
Interest and Field of Research:
1. Indium Tin Oxide
2. Ionic liquid
> Subsequently, I set "FixSpin" to be
> "true" and "Totalspin" to be "1", it gave rise to "siesta: Total spin
> polarization (Qup-Qdown) =1.35".
Before, you did not mention that you used FixSpin. Correspondingly,
my earluer comment in the list was not related to this case and might be
disr
Dear users
Many thanks for your help!
I am gonna perform some spin polarized calculations, which need to set the
"Spinpolarized" flag to be ".true.". To test the correctness, I selected
bulk Pt for the test (Pt[5d^86s^2]). The result is: "siesta: Total spin
polarization (Qup-Qdown) =0.00
That's how many spin-up electrons than spin-down there are in your system.
It seems to me that these figures long after comma should probably be
discarded, they must be due to slightly incomplete normalization of the
density. Hence, a question to the developers:
Is the above correct & how many si
Hello James,
it simply means that, after the filling of the spin-UP and spin-DOWN SCF
band structures, it appears that there is 1.35 electron more in the
spin-UP one.
I suppose that we may called it "unpaired electrons"
Best regards,
Simon
> Dear Users
>
> This is the copied line from
On Wed, 2 Apr 2008, Jiaye, Li wrote:
| Dear Users
| This is the copied line from the output file of siesta:
| *siesta: Total spin polarization (Qup-Qdown) =1.35*
| What does "Qup-Qdown' mean? 1.35 is the value of unpaired electrons?
Yes it is
| ps. I performed calculations with Pt me
Dear Users
This is the copied line from the output file of siesta:
*siesta: Total spin polarization (Qup-Qdown) =1.35*
What does "Qup-Qdown' mean? 1.35 is the value of unpaired electrons?
Thanks in advance!
ps. I performed calculations with Pt metal, SpinPolarized flag was set
.tru
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