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
