Hi Riya,
by setting spin spolarization, you make SIESTA to run a calculation
where the up and down spins are treated separately, that is, an
unrestricted DFT calculation. To achieve that, you need to set in your
fdf file
SpinPolarized .true.
By default, that option is false and SIESTA makes no diffence between
spin up and down, that is, a restricted DFT calculation. Apart from that
specific option, there are a few more options related to spin in SIESTA
(e.g.: NonCollinearSpin, FixSpin and TotalSpin). Have a look at page 46
of the manual
https://dl.dropboxusercontent.com/u/20267285/SIESTA-DOWNLOADS/siesta-4.0b-494.pdf
best regards,
Carlos
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El 11/07/2016 a las 13:24, Riya Rogers escribió:
Dear all
Can anyone tell me how to perform restricted and unrestricted dft
calculation using siesta.
Thank u
Regards
Riya
