[Pw_forum] Constrained magnetic calculation

paresh rout paresh.rout88 at gmail.com
Mon Mar 3 12:39:23 CET 2014

Dear all,
         I am doing  spin polarized  calculations on a multiferroic
compound . In some cases I am doing constrained magnetic calculations to
get the Low-spin and High-spin state . For this I am using
    starting_magnetization(1) = 5.0
    starting_magnetization(2) = -3.0
    starting_magnetization(3) = 0.0
    starting_magnetization(4) = 0.0
         lambda =0,5,10,20,25,........etc
Atom 3 and 4 are  non magnet. As I am increasing the Lambda value the
energy increasing linearly although I am getting the correct total_mag but
the absolute magnetization also increasing linearly both in Low-spin and
High-spin case. So I do not understand how to choose a correct LAMBDA value
in the constrained magnetisation. Any help will be highly appreciated.

Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and research ,Bhopal
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