[Wien] dftu and soc run error

[Peter Blaha]

The error is exactly what it says:

the program   lapwdmc  was not found.

ll $WIENROOT/lapwdm*

change into $WIENROOT/SRC_lapwdm  and check compile.msg
Check/fix any errors and recompile using
make
make complex
cp lapwdm lapwdmc ..



Am 14.10.2025 um 11:58 schrieb Long Zhang via Wien:
> 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
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------