[Pw_forum] spin-orbit2

[ali kazempoor]

Dear all
I want to calculate the contribution of two terms in magnetic energy.
the first , is crystallin anisotropy energy and the second is shape anisotropy.
for crystalline anisotropy I run relax calculation for a Ni [001] nanowire with 1 1 40 kpoint and smearing =.002 and ecut =40 and ultrasoft full relativistic (includ the spin-orbit term) and true switch for noncoliin and spinorb . but the message is convergency not achieved after 100 iteration. where is the error?
Is there any way to determine the contribution of shape anisotrpy in total energy?
thanks
 Ali Kazempour, Isfahan Univ. of .Tech, Isfahan, Iran
 


      
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