Magnetic Iron calculation
davi... at gmail.com
Mon Jun 9 08:31:59 UTC 2008
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
4) How can I see density and pressure on every MD step?
More information about the CP2K-user