[Wien] Gd2O3 Hubbard U

[Peter Blaha]

Some input error, but we do not know which one ....

Check case.inorb and case.indm(c).

Did you run it first with a different indm/inorb ? Then you might have 
an invalid case.dmatup/dn .....

Am 26.02.2025 um 20:56 schrieb delamora:
> 
> I am trying to calculate
> Gd2O3  space group; Ia-3
> it has 3 atomic positions
> Gd 24d
> Gd 8b
> O 48e
> I run the
> init_orb -orb
> and then I run it
> in the first iteration it runs well, but it stops in the second 
> iterarion, running "orb";
> ------------
> lapw0 -p
> orb -up -p
> no existe correspondencia
> 
> stop error
> -----------
> Is it that the unit cell has 40 atoms?
> 
> Saludos
> 
> Pablo
> 
> _______________________________________________
> 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
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------