Dear Prof. Peter Blaha,
Thank you for your reply.
I check the part charge in sphere in case.scf2up/dn and found the spin
moment from d is about 1.9 muB which is the same with that in case.scfdmup.
The case.scf would not be written in non-scf calculation, so can I conclude
that after spin-orbit
Check case.scf2up/dn. From the differences in these files you can also get
the spin moment (and also decomposed into s,p,d,.. from :QTLxxx)
It should agree with lapwdm.
Am 05.01.2012 15:53, schrieb Bin Shao:
Dear all,
I intend to calculate the orbital moment and MAE by using Force theorem.
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