[Wien] Fwd: bug in dipan.f
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Feb 10 16:10:14 CET 2017
Dear wien2k users,
I just got a report about a severe bug in SRC_dipan/dipan.f
As far as I can see it concerns only non-orthogonal lattices like
triclinic or monoclinic structures with angles ne. 90 degrees.
Fortunately, Hex and Rhomb. lattices were still ok.
Peter Blaha
-------- Forwarded Message --------
Subject: bug in dipan.f
Date: Fri, 10 Feb 2017 13:50:17 +0100
From: novakp at fzu.cz
To: pblaha at theochem.tuwien.ac.at
CC: william.lafargue-dit-hauret at univ-rennes1.fr,
xavier.rocquefelte at univ-rennes1.fr
Dear Peter,
thanks to William Lafargue-dit-Hauret a bug was found in dipan.f, and I
apologize for this stupid bug.
In subroutine dirortho the angles were notconverted from degrees to
radians.
In particular:
alpha(1)=alp
alpha(2)=bet
alpha(3)=gam
should be replaced by
alpha(1)=alp*pi/180.
alpha(2)=bet*pi/180.
alpha(3)=gam*pi/180.
Best regards
Pavel
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