[DFTB-Plus-User] Spin polarize calculation in DFTB

[soumyajyoti haldar]

Dear DFTB+ users,

I am a beginner of DFTB+ code. I have some queries regarding the collinear
spin polarize calculation. In this case we need  to specify number of
unpaired electron as input. During the calculation this number is kept
constant. So it is like a fix spin moment calculation. Is there an option
so that the spin moment can vary during the calculation ?
e.g. for a system where I do not know the magnetic  moments before hand how
should I proceed ? I tried to look into previous discussions in forum but
could not find any answer.


regards

/Soumyajyoit

-- 
Soumyajyoti Haldar, PhD Student

Department of Physics and Astronomy, Materials Theory
Ångström Laboratory, Office Å13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN

Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/page/soumyajyoti-haldar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120911/3ea3cdee/attachment.html>