[Wien] slab speed up
John Appleton
banger_deep at yahoo.com
Sun Oct 29 02:14:51 CET 2006
Dear Users,
I wish to relax a large slab so I want to
ask experienced users the following
question:
Is the relaxed geometry obtained in a non-spin polarized
calculation very different from the relaxed geometry
in a spin-polarized calculation.
The reason for asking is that a closeness in
geometry imply that one can save a time
factor of 2 by first doing nsp. Then take the
geometry and relax it at sp with the assumption
that the nsp structure is not far away from the minimum
of the sp structure.
Thanks
J A
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