[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





More information about the Wien mailing list