[Wien] dftu and soc run error

Long Zhang lzhang7 at ameslab.gov
Tue Oct 14 11:58:07 CEST 2025


Hi,

I am trying to do a dft+u with soc calculation for Gd, with the following
steps (searched from previous post, never did dft+u using Wien2k before):

init_lapw -sp
runsp_lapw
init_so_lapw
init_orb_lapw -orb -f
runsp_lapw -orb -so

The last step runs for 3 cycles but complains "lapwdmc: Command not found."
in each cycle.
By the end the density matrix files case.dmatdn/up are empty.
It seems something is wrong but I don't know where the problem is.

Thanks,
Long
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