Dear Adam,
Thank you very much for your mail. I have used
T=0K in the calculations. The delocalization is stronger in the case of
fluorine, that´s true. but I can´t understand why I don´t have at least
0.001 Q extra in each carbon, so I can get Qup-Qdow =1. The up and down Q
are identical 123.5, i am not sure that this is correct. Maybe it is
possible to obtain other solution.
regards,
pablo
----- Original Message -----
From: <[EMAIL PROTECTED]>
To: "Pablo Denis" <[EMAIL PROTECTED]>
Cc: <SIESTA-L@listserv.uam.es>
Sent: Thursday, February 08, 2007 12:53 PM
Subject: Re: [SIESTA-L] Qtot SWCNT+F
Dear Pablo,
if you have delocalized state then usually the spin polarization energy
will be small. Check the "ElectronicTemperature" option. Most probably you
smeared the electrons between the spin up and spin down levels which
halfly occupies both states. Lowering the smearing can result in other
occupation but if the delocalization is strong then you will have this
smearing effect even at 10 K. If you set T= 0K, however, can lead to
convergency problems because your system is "metallic".
Yours,
Adam Gali
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology
and
Atomfizika Tanszék Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [EMAIL PROTECTED]
http://www.fat.bme.hu/homepages/galia/index.en.html
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