Magnetic Iron calculation

davis.del davi... at gmail.com
Mon Jun 9 08:31:59 UTC 2008


Hello!
1) My goal is to calculate magnetic crystal of Iron (and its
compaunds). But I face some  problems: I don't know how to set
magnetic Iron calculation (in the input file there are several keys -
LSD, UNRESTRICTED_KOHN_SHAM, SPIN_POLARIZED). What is the best to use?
Please, write the whole example of the input file.

2) How can I see Magnetic Moment in my calculations?

3) I got ERROR when trying to get PRINT HIGH (in the inverse_matrix
procedure)

4) How can I see density and pressure on every MD step?


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