[Pw_forum] How to specify spin for individual atoms
Bipul Rakshit
bipulrr at gmail.com
Mon May 17 08:40:23 CEST 2010
Dear Users,
I am doing a system in which i have 8 Mn.
Following is the atomic positions in fractional co-ordinate.
Mn1 0.12500000000 0.25000000000 0.27940000000 +
Mn1 0.37500000000 0.75000000000 0.72060000000 +
Mn2 0.12500000000 0.25000000000 0.74860000000 -
Mn2 0.37500000000 0.75000000000 0.25140000000 -
Mn1 0.62500000000 0.25000000000 0.27940000000 -
Mn1 0.87500000000 0.75000000000 0.72060000000 -
Mn2 0.62500000000 0.25000000000 0.74860000000 +
Mn2 0.87500000000 0.75000000000 0.25140000000 +
Now i want to specify the spin as shown by the last column, (with + & -
signs).
So can you please tell me what flags i have to use to specify the magnetic
spin for particular atom.
--
Bipul Rakshit
Research Fellow,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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