Dear Eduardo Anglada,
Last month I have posted asimilar question
about Qtot in some spin polarized GGA calculations. in my case Qup = 126.5 and
Qdown = 126.5. The correct values shold be 127 and 126. I did not have
incomplete scf convergence or an excesive electronic temperature. Do you think
that my problem was because of incomplete DM normalization? How serious is that
issue?
Many Thanks! I have been trying to figure out this for several months...
With my best regards,
Pablo
----- Original Message -----
From: Eduardo Anglada
To: [email protected]
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 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 11:59, Vasilii Artyukhov wrote:
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 significant figures should we keep in this
number & how small is the effect of such normalization on the accuracy?
2008/4/2, Jiaye, Li <[EMAIL PROTECTED]>:
Dear Users
This is the copied line from the output file of siesta:
siesta: Total spin polarization (Qup-Qdown) = 1.000035
What does "Qup-Qdown' mean? 1.000035 is the value of unpaired electrons?
Thanks in advance!
ps. I performed calculations with Pt metal, SpinPolarized flag was set
.true.
--
Sincerely
James Li
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