[Wien] about magnetic moment in SCF

白宇 baiyu1982 at ss.buaa.edu.cn
Mon Jun 25 19:18:01 CEST 2007


Dear all users:
I have some problem in magnetic moment caculation in SCF. 
1. how to choose a good convergence criterion, -ec,-fc, cc?which one is better on the result and at the same time save computation time?and how much is the number? 
2. in many paper, the E(FM)-E(AFM) are caculated to judge the magnetic structure of compund. In using WIEN, the E(FM)=E(SP) or E(FM)=E(FSM)?
Thank you, best regard.


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