[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
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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
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