LDA+U calculation
Posted: Fri Oct 08, 2010 6:41 pm
wfe1.in- input of Fe cell parameter calculation
- (1.12 KiB) Downloaded 314 times
- wfe1.in
- input of Fe cell parameter calculation
- (1.12 KiB) Downloaded 314 times
I am studying some transition metal properties with the LDA+U method. I first caculate the cell parameter of Fe(wfe1.in) and find the initial density matrix that gave me the minimal energy, I find acell=5.445 B. Then, Iused this value with that matrix to calculate the magnetic moment but I found a bad value M=3.255 muB (inexperiment M=2.22 muB).Can you help me.