Dear WIEN2k community,
I calculated the Ir metal;
FCC, a=3.839A
If I put "SO" or "U" it converges without a problem,
runsp -so
runsp -orb
but if I put "SO" and "U"
runsp -so -orb
then it stops after lapw2 dn
I have defined
Ir.struct
Ir.inorb
Ir.indm
Ir.indmc
I am curious about this problem, although I am not interested in the results
since
after
runsp -orb
the magnetic moment :MMT=0
On the other hand if I put IrO2 (rutile) it runs without a problem
What is special for Ir metal to give this problem
Cheers
Pablo de la Mora
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