Magnetic Iron calculation

Axel akoh... at gmail.com
Mon Jun 9 18:57:01 CEST 2008



On Jun 9, 4:31 am, "davis.del" <davi... at gmail.com> wrote:
> Hello!

dear ????,

> 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.

may i ask how much experience with cp2k altogether you have?

the input reference clearly states that those are alternates,
i.e. they are all different names for the same thing. it should
actually be self-evident from the theory.

perhaps you should start with something less ambitious to first
master the code altogether and get a better understanding of the
theory and _then_ try something more complicated. also if you
think about metallic systems, you should keep in mind that
to the best of my knowledge, cp2k currently neither supports
fractional occupations nor k-points.


> 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)

please provide an input that reproduces the error.
an error report that cannot be reproduced is not helping much.

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

you can print volume and stress via print keys.


cheers,
    axel.


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