[Wien] bug in lapwdm for spin-dipole term

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Nov 6 09:39:10 CET 2014


There is a bug in SRC_lapwdm/l2main.frc.

It concerns ONLY results where RINDEX .ne. 0  (like orbital or dipolar 
hyperfine fields, ...) AND MORE than ONE atom is specified in 
case.indm(c). (first atom is ok, but others are not).

It does NOT concern all standard LDA+U  runsp_lapw -orb calculations 
(density matrix, because RINDIX=0).

Fix: in SRC_lapwdm/l2main.frc:

...
       DO 50 JATOM=1,NAT
         usym=(0.d0,0.d0)    ! <-- insert this line
	notcalc=.true.
...


-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------


More information about the Wien mailing list