[Octopus-users] Ground-state calculation of magnetic materials
Motohiko Tanaka
mtanaka at nifs.ac.jp
Sat Apr 25 03:33:17 WEST 2009
Dear Micael,
Thank you for your reply. I have specified the following
items in inp to do the calculation for antiferromagnet:
SpinComponents = spinor
GuessMagnetDensity = user_defined
%AtomsMagnetDirection
three components of magnetization vector for atom 1
in 3f10.5 format; its unit is mue_b
the same for atom 2
...................
the same for atom N
%
But, I get the following error message:
Error: block "AtomsMagnetDirection" does not contain a double
in line 0 and col 0
What should be the correct format of the block ?
Best regards,
Motohiko
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