[Wien] spin moment in case.scf and case.scfdmup

2012-01-06 Thread Bin Shao
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

[Wien] spin moment in case.scf and case.scfdmup

2012-01-05 Thread Peter Blaha
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.