Dear George,
negative rho (up, down): 0.123E-03 0.775E-04
total stress (Ry/bohr**3) (kbar) P= -278.63
-0.00189412 0.00000000 0.00000000 -278.63 0.00 0.00
0.00000000 -0.00189412 0.00000000 0.00 -278.63 0.00
0.00000000 0.00000000 -0.00189412 0.00 0.00 -278.63
Writing output data file nickel.save
this means that you have chosen a lattice parameter which is not very close to
the
theoretical equilibrium value, to be more precise larger.
These values do not tell you anything about magnetic properties directly, but
the bulk
magnetization will depend on the lattice parameter of course.
Regards,
GS
george manyali wrote:
> am doing scf calculation to investigate magnetic properties of nickel
> .Can someone explain to me the significance of these values with respect
> to magnetic properties of nickel.
> George
> student
>
>
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| Gabriele Sclauzero, PhD Student |
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